From f34cbe1c416c3399596fe4ab40e2fa3f58a83806 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sat, 21 Sep 2024 11:57:54 +0800 Subject: [PATCH 01/94] feat(pt/tf): support spin lammps plugin --- source/api_c/include/c_api.h | 223 +++++++++++++---- source/api_c/include/deepmd.hpp | 395 +++++++++++++++++++++++++++++ source/api_c/src/c_api.cc | 392 +++++++++++++++++++++++++++++ source/api_cc/include/DeepPot.h | 92 +++++++ source/api_cc/include/DeepPotTF.h | 81 ++++++ source/api_cc/src/DeepPot.cc | 208 ++++++++++++++++ source/api_cc/src/DeepPotPT.cc | 16 +- source/api_cc/src/DeepPotTF.cc | 396 ++++++++++++++++++++++++++++++ source/lmp/pair_deepmd.cpp | 207 +++++++++++----- 9 files changed, 1892 insertions(+), 118 deletions(-) diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h index 2f88f25e43..9d2e732d6e 100644 --- a/source/api_c/include/c_api.h +++ b/source/api_c/include/c_api.h @@ -230,6 +230,22 @@ extern void DP_DeepPotComputeNList(DP_DeepPot* dp, double* atomic_energy, double* atomic_virial); +extern void DP_DeepPotComputeNListSP(DP_DeepPot* dp, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); + /** * @brief Evaluate the energy, force and virial by using a DP with the neighbor *list. (float version) @@ -268,6 +284,22 @@ extern void DP_DeepPotComputeNListf(DP_DeepPot* dp, float* atomic_energy, float* atomic_virial); +extern void DP_DeepPotComputeNListfSP(DP_DeepPot* dp, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); + /** * @brief Evaluate the energy, force and virial by using a DP. (double version) * @version 2 @@ -392,6 +424,25 @@ extern void DP_DeepPotComputeNList2(DP_DeepPot* dp, double* atomic_energy, double* atomic_virial); +extern void DP_DeepPotComputeNList2SP(DP_DeepPot* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); + /** * @brief Evaluate the energy, force and virial by using a DP with the neighbor *list. (float version) @@ -438,45 +489,64 @@ extern void DP_DeepPotComputeNListf2(DP_DeepPot* dp, float* atomic_energy, float* atomic_virial); -/** - * @brief Evaluate the energy, force and virial by using a DP with the mixed - *type. (double version) - * @param[in] dp The DP to use. - * @param[in] nframes The number of frames. - * @param[in] natoms The number of atoms. - * @param[in] coord The coordinates of atoms. The array should be of size natoms - *x 3. - * @param[in] atype The atom types. The array should contain nframes x natoms - *ints. - * @param[in] box The cell of the region. The array should be of size 9. Pass - *NULL if pbc is not used. - * @param[in] fparam The frame parameters. The array can be of size nframes x - *dim_fparam. - * @param[in] aparam The atom parameters. The array can be of size nframes x - *dim_aparam. - * @param[out] energy Output energy. - * @param[out] force Output force. The array should be of size natoms x 3. - * @param[out] virial Output virial. The array should be of size 9. - * @param[out] atomic_energy Output atomic energy. The array should be of size - *natoms. - * @param[out] atomic_virial Output atomic virial. The array should be of size - *natoms x 9. - * @warning The output arrays should be allocated before calling this function. - *Pass NULL if not required. - **/ -extern void DP_DeepPotComputeMixedType(DP_DeepPot* dp, +extern void DP_DeepPotComputeNListf2SP(DP_DeepPot* dp, const int nframes, const int natoms, - const double* coord, + const float* coord, + const float* spin, const int* atype, - const double* cell, - const double* fparam, - const double* aparam, + const float* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const float* fparam, + const float* aparam, double* energy, - double* force, - double* virial, - double* atomic_energy, - double* atomic_virial); + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial) + + /** + * @brief Evaluate the energy, force and virial by using a DP with the mixed + *type. (double version) + * @param[in] dp The DP to use. + * @param[in] nframes The number of frames. + * @param[in] natoms The number of atoms. + * @param[in] coord The coordinates of atoms. The array should be of size + *natoms x 3. + * @param[in] atype The atom types. The array should contain nframes x + *natoms ints. + * @param[in] box The cell of the region. The array should be of size 9. + *Pass NULL if pbc is not used. + * @param[in] fparam The frame parameters. The array can be of size nframes + *x dim_fparam. + * @param[in] aparam The atom parameters. The array can be of size nframes x + *dim_aparam. + * @param[out] energy Output energy. + * @param[out] force Output force. The array should be of size natoms x 3. + * @param[out] virial Output virial. The array should be of size 9. + * @param[out] atomic_energy Output atomic energy. The array should be of + *size natoms. + * @param[out] atomic_virial Output atomic virial. The array should be of + *size natoms x 9. + * @warning The output arrays should be allocated before calling this + *function. Pass NULL if not required. + **/ + extern void DP_DeepPotComputeMixedType(DP_DeepPot* dp, + const int nframes, + const int natoms, + const double* coord, + const int* atype, + const double* cell, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* virial, + double* atomic_energy, + double* atomic_virial); /** * @brief Evaluate the energy, force and virial by using a DP with the mixed *type. (float version) @@ -734,6 +804,22 @@ extern void DP_DeepPotModelDeviComputeNList(DP_DeepPotModelDevi* dp, double* atomic_energy, double* atomic_virial); +extern void DP_DeepPotModelDeviComputeNListSP(DP_DeepPotModelDevi* dp, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); + /** * @brief Evaluate the energy, force and virial by using a DP model deviation *with neighbor list. (float version) @@ -771,6 +857,22 @@ extern void DP_DeepPotModelDeviComputeNListf(DP_DeepPotModelDevi* dp, float* atomic_energy, float* atomic_virial); +extern void DP_DeepPotModelDeviComputeNListfSP(DP_DeepPotModelDevi* dp, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); + /** * @brief Evaluate the energy, force and virial by using a DP model deviation *with neighbor list. (double version) @@ -816,6 +918,26 @@ void DP_DeepPotModelDeviComputeNList2(DP_DeepPotModelDevi* dp, double* virial, double* atomic_energy, double* atomic_virial); + +void DP_DeepPotModelDeviComputeNList2SP(DP_DeepPotModelDevi* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); + /** * @brief Evaluate the energy, force and virial by using a DP model deviation *with neighbor list. (float version) @@ -862,12 +984,31 @@ void DP_DeepPotModelDeviComputeNListf2(DP_DeepPotModelDevi* dp, float* atomic_energy, float* atomic_virial); -/** - * @brief Get the type map of a DP model deviation. - * @param[in] dp The DP model deviation to use. - * @return The cutoff radius. - */ -double DP_DeepPotModelDeviGetCutoff(DP_DeepPotModelDevi* dp); +void DP_DeepPotModelDeviComputeNListf2SP(DP_DeepPotModelDevi* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial) + + /** + * @brief Get the type map of a DP model deviation. + * @param[in] dp The DP model deviation to use. + * @return The cutoff radius. + */ + double DP_DeepPotModelDeviGetCutoff(DP_DeepPotModelDevi* dp); /** * @brief Get the number of types of a DP model deviation. diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp index 9d0310d99a..ca695b4a35 100644 --- a/source/api_c/include/deepmd.hpp +++ b/source/api_c/include/deepmd.hpp @@ -157,6 +157,75 @@ inline void _DP_DeepPotComputeNList(DP_DeepPot *dp, atomic_energy, atomic_virial); } +// support spin +template +inline void _DP_DeepPotComputeNListSP(DP_DeepPot *dp, + const int nframes, + const int natom, + const FPTYPE *coord, + const FPTYPE *spin, + const int *atype, + const FPTYPE *cell, + const int nghost, + const DP_Nlist *nlist, + const int ago, + const FPTYPE *fparam, + const FPTYPE *aparam, + double *energy, + FPTYPE *force, + FPTYPE *force_mag, + FPTYPE *virial, + FPTYPE *atomic_energy, + FPTYPE *atomic_virial); + +template <> +inline void _DP_DeepPotComputeNListSP(DP_DeepPot *dp, + const int nframes, + const int natom, + const double *coord, + const double *spin, + const int *atype, + const double *cell, + const int nghost, + const DP_Nlist *nlist, + const int ago, + const double *fparam, + const double *aparam, + double *energy, + double *force, + double *force_mag, + double *virial, + double *atomic_energy, + double *atomic_virial) { + DP_DeepPotComputeNList2SP(dp, nframes, natom, coord, spin, atype, cell, + nghost, nlist, ago, fparam, aparam, energy, force, + force_mag, virial, atomic_energy, atomic_virial); +} + +template <> +inline void _DP_DeepPotComputeNListSP(DP_DeepPot *dp, + const int nframes, + const int natom, + const float *coord, + const float *spin, + const int *atype, + const float *cell, + const int nghost, + const DP_Nlist *nlist, + const int ago, + const float *fparam, + const float *aparam, + double *energy, + float *force, + float *force_mag, + float *virial, + float *atomic_energy, + float *atomic_virial) { + DP_DeepPotComputeNListf2SP(dp, nframes, natom, coord, spin, atype, cell, + nghost, nlist, ago, fparam, aparam, energy, force, + force_mag, virial, atomic_energy, atomic_virial); +} + template inline void _DP_DeepPotComputeMixedType(DP_DeepPot *dp, const int nframes, @@ -319,6 +388,69 @@ inline void _DP_DeepPotModelDeviComputeNList(DP_DeepPotModelDevi *dp, virial, atomic_energy, atomic_virial); } +template +inline void _DP_DeepPotModelDeviComputeNListSP(DP_DeepPotModelDevi *dp, + const int natom, + const FPTYPE *coord, + const FPTYPE *spin, + const int *atype, + const FPTYPE *cell, + const int nghost, + const DP_Nlist *nlist, + const int ago, + const FPTYPE *fparam, + const FPTYPE *aparam, + double *energy, + FPTYPE *force, + FPTYPE *force_mag, + FPTYPE *virial, + FPTYPE *atomic_energy, + FPTYPE *atomic_virial); +template <> +inline void _DP_DeepPotModelDeviComputeNListSP(DP_DeepPotModelDevi *dp, + const int natom, + const double *coord, + const double *spin, + const int *atype, + const double *cell, + const int nghost, + const DP_Nlist *nlist, + const int ago, + const double *fparam, + const double *aparam, + double *energy, + double *force, + double *force_mag, + double *virial, + double *atomic_energy, + double *atomic_virial) { + DP_DeepPotModelDeviComputeNList2SP( + dp, 1, natom, coord, spin, atype, cell, nghost, nlist, ago, fparam, + aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); +} +template <> +inline void _DP_DeepPotModelDeviComputeNListSP(DP_DeepPotModelDevi *dp, + const int natom, + const float *coord, + const float *spin, + const int *atype, + const float *cell, + const int nghost, + const DP_Nlist *nlist, + const int ago, + const float *fparam, + const float *aparam, + double *energy, + float *force, + float *force_mag, + float *virial, + float *atomic_energy, + float *atomic_virial) { + DP_DeepPotModelDeviComputeNListf2SP( + dp, 1, natom, coord, spin, atype, cell, nghost, nlist, ago, fparam, + aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); +} + template inline void _DP_DeepTensorComputeTensor(DP_DeepTensor *dt, const int natom, @@ -882,6 +1014,54 @@ class DeepPot { fparam__, aparam__, ener_, force_, virial_, nullptr, nullptr); DP_CHECK_OK(DP_DeepPotCheckOK, dp); }; + // support spin + template + void compute( + ENERGYVTYPE &ener, + std::vector &force, + std::vector &force_mag, + std::vector &virial, + const std::vector &coord, + const std::vector &spin, + const std::vector &atype, + const std::vector &box, + const int nghost, + const InputNlist &lmp_list, + const int &ago, + const std::vector &fparam = std::vector(), + const std::vector &aparam = std::vector()) { + unsigned int natoms = atype.size(); + unsigned int nframes = natoms > 0 ? coord.size() / natoms / 3 : 1; + assert(nframes * natoms * 3 == coord.size()); + if (!box.empty()) { + assert(box.size() == nframes * 9); + } + const VALUETYPE *coord_ = &coord[0]; + const VALUETYPE *spin_ = &spin[0]; + const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; + const int *atype_ = &atype[0]; + double *ener_ = _DP_Get_Energy_Pointer(ener, nframes); + force.resize(static_cast(nframes) * natoms * 3); + force_mag.resize(static_cast(nframes) * natoms * 3); + virial.resize(static_cast(nframes) * 9); + VALUETYPE *force_ = &force[0]; + VALUETYPE *force_mag_ = &force_mag[0]; + VALUETYPE *virial_ = &virial[0]; + std::vector fparam_, aparam_; + validate_fparam_aparam(nframes, (aparam_nall ? natoms : (natoms - nghost)), + fparam, aparam); + tile_fparam_aparam(fparam_, nframes, dfparam, fparam); + tile_fparam_aparam(aparam_, nframes, + (aparam_nall ? natoms : (natoms - nghost)) * daparam, + aparam); + const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; + const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; + _DP_DeepPotComputeNListSP(dp, nframes, natoms, coord_, spin_, + atype_, box_, nghost, lmp_list.nl, ago, + fparam__, aparam__, ener_, force_, + force_mag_, virial_, nullptr, nullptr); + DP_CHECK_OK(DP_DeepPotCheckOK, dp); + }; /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP with the neighbor list. @@ -958,6 +1138,60 @@ class DeepPot { atomic_ener_, atomic_virial_); DP_CHECK_OK(DP_DeepPotCheckOK, dp); }; + // support spin + template + void compute( + ENERGYVTYPE &ener, + std::vector &force, + std::vector &force_mag, + std::vector &virial, + std::vector &atom_energy, + std::vector &atom_virial, + const std::vector &coord, + const std::vector &spin, + const std::vector &atype, + const std::vector &box, + const int nghost, + const InputNlist &lmp_list, + const int &ago, + const std::vector &fparam = std::vector(), + const std::vector &aparam = std::vector()) { + unsigned int natoms = atype.size(); + unsigned int nframes = natoms > 0 ? coord.size() / natoms / 3 : 1; + assert(nframes * natoms * 3 == coord.size()); + if (!box.empty()) { + assert(box.size() == nframes * 9); + } + const VALUETYPE *coord_ = &coord[0]; + const VALUETYPE *spin_ = &spin[0]; + const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; + const int *atype_ = &atype[0]; + double *ener_ = _DP_Get_Energy_Pointer(ener, nframes); + force.resize(static_cast(nframes) * natoms * 3); + force_mag.resize(static_cast(nframes) * natoms * 3); + virial.resize(static_cast(nframes) * 9); + atom_energy.resize(static_cast(nframes) * natoms); + atom_virial.resize(static_cast(nframes) * natoms * 9); + VALUETYPE *force_ = &force[0]; + VALUETYPE *force_mag_ = &force_mag[0]; + VALUETYPE *virial_ = &virial[0]; + VALUETYPE *atomic_ener_ = &atom_energy[0]; + VALUETYPE *atomic_virial_ = &atom_virial[0]; + std::vector fparam_, aparam_; + validate_fparam_aparam(nframes, (aparam_nall ? natoms : (natoms - nghost)), + fparam, aparam); + tile_fparam_aparam(fparam_, nframes, dfparam, fparam); + tile_fparam_aparam(aparam_, nframes, + (aparam_nall ? natoms : (natoms - nghost)) * daparam, + aparam); + const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; + const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; + _DP_DeepPotComputeNListSP( + dp, nframes, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, + ago, fparam__, aparam__, ener_, force_, force_mag_, virial_, + atomic_ener_, atomic_virial_); + DP_CHECK_OK(DP_DeepPotCheckOK, dp); + }; /** * @brief Evaluate the energy, force and virial by using this DP with the *mixed type. @@ -1503,6 +1737,78 @@ class DeepPotModelDevi { } } }; + // support spin + template + void compute( + std::vector &ener, + std::vector> &force, + std::vector> &force_mag, + std::vector> &virial, + const std::vector &coord, + const std::vector &spin, + const std::vector &atype, + const std::vector &box, + const int nghost, + const InputNlist &lmp_list, + const int &ago, + const std::vector &fparam = std::vector(), + const std::vector &aparam = std::vector()) { + unsigned int natoms = atype.size(); + unsigned int nframes = 1; + assert(natoms * 3 == coord.size()); + if (!box.empty()) { + assert(box.size() == 9); + } + const VALUETYPE *coord_ = &coord[0]; + const VALUETYPE *spin_ = &spin[0]; + const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; + const int *atype_ = &atype[0]; + // memory will be continous for std::vector but not std::vector + std::vector energy_flat(numb_models); + std::vector force_flat(static_cast(numb_models) * + natoms * 3); + std::vector force_mag_flat(static_cast(numb_models) * + natoms * 3); + std::vector virial_flat(numb_models * 9); + double *ener_ = &energy_flat[0]; + VALUETYPE *force_ = &force_flat[0]; + VALUETYPE *force_mag_ = &force_mag_flat[0]; + VALUETYPE *virial_ = &virial_flat[0]; + std::vector fparam_, aparam_; + validate_fparam_aparam(nframes, (aparam_nall ? natoms : (natoms - nghost)), + fparam, aparam); + tile_fparam_aparam(fparam_, nframes, dfparam, fparam); + tile_fparam_aparam(aparam_, nframes, + (aparam_nall ? natoms : (natoms - nghost)) * daparam, + aparam); + const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; + const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; + _DP_DeepPotModelDeviComputeNListSP( + dp, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, ago, + fparam__, aparam__, ener_, force_, force_mag_, virial_, nullptr, + nullptr); + DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp); + // reshape + ener.resize(numb_models); + force.resize(numb_models); + force_mag.resize(numb_models); + virial.resize(numb_models); + for (int i = 0; i < numb_models; i++) { + ener[i] = energy_flat[i]; + force[i].resize(static_cast(natoms) * 3); + force_mag[i].resize(static_cast(natoms) * 3); + virial[i].resize(9); + for (int j = 0; j < natoms * 3; j++) { + force[i][j] = force_flat[i * natoms * 3 + j]; + } + for (int j = 0; j < natoms * 3; j++) { + force_mag[i][j] = force_mag_flat[i * natoms * 3 + j]; + } + for (int j = 0; j < 9; j++) { + virial[i][j] = virial_flat[i * 9 + j]; + } + } + }; /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP model deviation. @@ -1607,6 +1913,95 @@ class DeepPotModelDevi { } } }; + // support spin + template + void compute( + std::vector &ener, + std::vector> &force, + std::vector> &force_mag, + std::vector> &virial, + std::vector> &atom_energy, + std::vector> &atom_virial, + const std::vector &coord, + const std::vector &spin, + const std::vector &atype, + const std::vector &box, + const int nghost, + const InputNlist &lmp_list, + const int &ago, + const std::vector &fparam = std::vector(), + const std::vector &aparam = std::vector()) { + unsigned int natoms = atype.size(); + unsigned int nframes = 1; + assert(natoms * 3 == coord.size()); + if (!box.empty()) { + assert(box.size() == 9); + } + const VALUETYPE *coord_ = &coord[0]; + const VALUETYPE *spin_ = &spin[0]; + const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; + const int *atype_ = &atype[0]; + std::vector energy_flat(numb_models); + std::vector force_flat(static_cast(numb_models) * + natoms * 3); + std::vector force_mag_flat(static_cast(numb_models) * + natoms * 3); + std::vector virial_flat(numb_models * 9); + std::vector atom_energy_flat(static_cast(numb_models) * + natoms); + std::vector atom_virial_flat(static_cast(numb_models) * + natoms * 9); + double *ener_ = &energy_flat[0]; + VALUETYPE *force_ = &force_flat[0]; + VALUETYPE *force_mag_ = &force_mag_flat[0]; + VALUETYPE *virial_ = &virial_flat[0]; + VALUETYPE *atomic_ener_ = &atom_energy_flat[0]; + VALUETYPE *atomic_virial_ = &atom_virial_flat[0]; + std::vector fparam_, aparam_; + validate_fparam_aparam(nframes, (aparam_nall ? natoms : (natoms - nghost)), + fparam, aparam); + tile_fparam_aparam(fparam_, nframes, dfparam, fparam); + tile_fparam_aparam(aparam_, nframes, + (aparam_nall ? natoms : (natoms - nghost)) * daparam, + aparam); + const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; + const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; + _DP_DeepPotModelDeviComputeNListSP( + dp, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, ago, + fparam__, aparam__, ener_, force_, force_mag_, virial_, atomic_ener_, + atomic_virial_); + DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp); + // reshape + ener.resize(numb_models); + force.resize(numb_models); + force_mag.resize(numb_models); + virial.resize(numb_models); + atom_energy.resize(numb_models); + atom_virial.resize(numb_models); + for (int i = 0; i < numb_models; i++) { + ener[i] = energy_flat[i]; + force[i].resize(static_cast(natoms) * 3); + force_mag[i].resize(static_cast(natoms) * 3); + virial[i].resize(9); + atom_energy[i].resize(natoms); + atom_virial[i].resize(static_cast(natoms) * 9); + for (int j = 0; j < natoms * 3; j++) { + force[i][j] = force_flat[i * natoms * 3 + j]; + } + for (int j = 0; j < natoms * 3; j++) { + force_mag[i][j] = force_mag_flat[i * natoms * 3 + j]; + } + for (int j = 0; j < 9; j++) { + virial[i][j] = virial_flat[i * 9 + j]; + } + for (int j = 0; j < natoms; j++) { + atom_energy[i][j] = atom_energy_flat[i * natoms + j]; + } + for (int j = 0; j < natoms * 9; j++) { + atom_virial[i][j] = atom_virial_flat[i * natoms * 9 + j]; + } + } + }; /** * @brief Get the cutoff radius. * @return The cutoff radius. diff --git a/source/api_c/src/c_api.cc b/source/api_c/src/c_api.cc index 9ed37d04aa..e919833560 100644 --- a/source/api_c/src/c_api.cc +++ b/source/api_c/src/c_api.cc @@ -351,6 +351,108 @@ template void DP_DeepPotComputeNList_variant(DP_DeepPot* dp, float* atomic_energy, float* atomic_virial); +// support spin +template +inline void DP_DeepPotComputeNList_variant_sp(DP_DeepPot* dp, + const int nframes, + const int natoms, + const VALUETYPE* coord, + const VALUETYPE* spin, + const int* atype, + const VALUETYPE* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const VALUETYPE* fparam, + const VALUETYPE* aparam, + double* energy, + VALUETYPE* force, + VALUETYPE* force_mag, + VALUETYPE* virial, + VALUETYPE* atomic_energy, + VALUETYPE* atomic_virial) { + // init C++ vectors from C arrays + std::vector coord_(coord, coord + nframes * natoms * 3); + std::vector spin_(spin, spin + nframes * natoms * 3); + std::vector atype_(atype, atype + natoms); + std::vector cell_; + if (cell) { + // pbc + cell_.assign(cell, cell + nframes * 9); + } + std::vector fparam_; + if (fparam) { + fparam_.assign(fparam, fparam + nframes * dp->dfparam); + } + std::vector aparam_; + if (aparam) { + aparam_.assign(aparam, + aparam + nframes * + (dp->aparam_nall ? natoms : (natoms - nghost)) * + dp->daparam); + } + std::vector e; + std::vector f, fm, v, ae, av; + DP_REQUIRES_OK( + dp, dp->dp.compute(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, + nghost, nlist->nl, ago, fparam_, aparam_)); + // copy from C++ vectors to C arrays, if not NULL pointer + if (energy) { + std::copy(e.begin(), e.end(), energy); + } + if (force) { + std::copy(f.begin(), f.end(), force); + } + if (force_mag) { + std::copy(fm.begin(), fm.end(), force_mag); + } + if (virial) { + std::copy(v.begin(), v.end(), virial); + } + if (atomic_energy) { + std::copy(ae.begin(), ae.end(), atomic_energy); + } + if (atomic_virial) { + std::copy(av.begin(), av.end(), atomic_virial); + } +} +template void DP_DeepPotComputeNList_variant_sp(DP_DeepPot* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); +template void DP_DeepPotComputeNList_variant_sp(DP_DeepPot* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); + template inline void DP_DeepPotComputeMixedType_variant(DP_DeepPot* dp, const int nframes, @@ -653,6 +755,123 @@ template void DP_DeepPotModelDeviComputeNList_variant( float* atomic_energy, float* atomic_virial); +// support spin multi model. +template +void DP_DeepPotModelDeviComputeNList_variant_sp(DP_DeepPotModelDevi* dp, + const int nframes, + const int natoms, + const VALUETYPE* coord, + const VALUETYPE* spin, + const int* atype, + const VALUETYPE* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const VALUETYPE* fparam, + const VALUETYPE* aparam, + double* energy, + VALUETYPE* force, + VALUETYPE* force_mag, + VALUETYPE* virial, + VALUETYPE* atomic_energy, + VALUETYPE* atomic_virial) { + if (nframes > 1) { + throw std::runtime_error("nframes > 1 not supported yet"); + } + // init C++ vectors from C arrays + std::vector coord_(coord, coord + natoms * 3); + std::vector spin_(spin, spin + natoms * 3); + std::vector atype_(atype, atype + natoms); + std::vector cell_; + if (cell) { + // pbc + cell_.assign(cell, cell + 9); + } + std::vector fparam_; + if (fparam) { + fparam_.assign(fparam, fparam + dp->dfparam); + } + std::vector aparam_; + if (aparam) { + aparam_.assign( + aparam, + aparam + (dp->aparam_nall ? natoms : (natoms - nghost)) * dp->daparam); + } + // different from DeepPot + std::vector e; + std::vector> f, fm, v, ae, av; + DP_REQUIRES_OK( + dp, dp->dp.compute(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, + nghost, nlist->nl, ago, fparam_, aparam_)); + // 2D vector to 2D array, flatten first + if (energy) { + std::copy(e.begin(), e.end(), energy); + } + if (force) { + std::vector f_flat; + flatten_vector(f_flat, f); + std::copy(f_flat.begin(), f_flat.end(), force); + } + if (force_mag) { + std::vector f_mag_flat; + flatten_vector(f_mag_flat, fm); + std::copy(f_mag_flat.begin(), f_mag_flat.end(), force_mag); + } + if (virial) { + std::vector v_flat; + flatten_vector(v_flat, v); + std::copy(v_flat.begin(), v_flat.end(), virial); + } + if (atomic_energy) { + std::vector ae_flat; + flatten_vector(ae_flat, ae); + std::copy(ae_flat.begin(), ae_flat.end(), atomic_energy); + } + if (atomic_virial) { + std::vector av_flat; + flatten_vector(av_flat, av); + std::copy(av_flat.begin(), av_flat.end(), atomic_virial); + } +} +template void DP_DeepPotModelDeviComputeNList_variant_sp( + DP_DeepPotModelDevi* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); +template void DP_DeepPotModelDeviComputeNList_variant_sp( + DP_DeepPotModelDevi* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); + template inline void DP_DeepTensorComputeTensor_variant(DP_DeepTensor* dt, const int natoms, @@ -1038,6 +1257,26 @@ void DP_DeepPotComputeNList(DP_DeepPot* dp, force, virial, atomic_energy, atomic_virial); } +void DP_DeepPotComputeNListSP(DP_DeepPot* dp, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial) { + DP_DeepPotComputeNList_variant_sp( + dp, 1, natoms, coord, spin, atype, cell, nghost, nlist, ago, NULL, NULL, + energy, force, force_mag, virial, atomic_energy, atomic_virial); +} + void DP_DeepPotComputeNListf(DP_DeepPot* dp, const int natoms, const float* coord, @@ -1056,6 +1295,26 @@ void DP_DeepPotComputeNListf(DP_DeepPot* dp, force, virial, atomic_energy, atomic_virial); } +void DP_DeepPotComputeNListfSP(DP_DeepPot* dp, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial) { + DP_DeepPotComputeNList_variant_sp( + dp, 1, natoms, coord, spin, atype, cell, nghost, nlist, ago, NULL, NULL, + energy, force, force_mag, virial, atomic_energy, atomic_virial); +} + // multiple frames void DP_DeepPotCompute2(DP_DeepPot* dp, const int nframes, @@ -1114,6 +1373,29 @@ void DP_DeepPotComputeNList2(DP_DeepPot* dp, aparam, energy, force, virial, atomic_energy, atomic_virial); } +void DP_DeepPotComputeNList2SP(DP_DeepPot* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial) { + DP_DeepPotComputeNList_variant_sp( + dp, nframes, natoms, coord, spin, atype, cell, nghost, nlist, ago, fparam, + aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); +} + void DP_DeepPotComputeNListf2(DP_DeepPot* dp, const int nframes, const int natoms, @@ -1134,6 +1416,30 @@ void DP_DeepPotComputeNListf2(DP_DeepPot* dp, dp, nframes, natoms, coord, atype, cell, nghost, nlist, ago, fparam, aparam, energy, force, virial, atomic_energy, atomic_virial); } + +void DP_DeepPotComputeNListf2SP(DP_DeepPot* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial) { + DP_DeepPotComputeNList_variant_sp( + dp, nframes, natoms, coord, spin, atype, cell, nghost, nlist, ago, fparam, + aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); +} + // end multiple frames void DP_DeepPotComputeMixedType(DP_DeepPot* dp, @@ -1280,6 +1586,26 @@ void DP_DeepPotModelDeviComputeNList(DP_DeepPotModelDevi* dp, force, virial, atomic_energy, atomic_virial); } +void DP_DeepPotModelDeviComputeNListSP(DP_DeepPotModelDevi* dp, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial) { + DP_DeepPotModelDeviComputeNList_variant_sp( + dp, 1, natoms, coord, spin, atype, cell, nghost, nlist, ago, NULL, NULL, + energy, force, force_mag, virial, atomic_energy, atomic_virial); +} + void DP_DeepPotModelDeviComputeNListf(DP_DeepPotModelDevi* dp, const int natoms, const float* coord, @@ -1298,6 +1624,26 @@ void DP_DeepPotModelDeviComputeNListf(DP_DeepPotModelDevi* dp, force, virial, atomic_energy, atomic_virial); } +void DP_DeepPotModelDeviComputeNListfSP(DP_DeepPotModelDevi* dp, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial) { + DP_DeepPotModelDeviComputeNList_variant_sp( + dp, 1, natoms, coord, spin, atype, cell, nghost, nlist, ago, NULL, NULL, + energy, force, force_mag, virial, atomic_energy, atomic_virial); +} + void DP_DeepPotModelDeviComputeNList2(DP_DeepPotModelDevi* dp, const int nframes, const int natoms, @@ -1319,6 +1665,29 @@ void DP_DeepPotModelDeviComputeNList2(DP_DeepPotModelDevi* dp, aparam, energy, force, virial, atomic_energy, atomic_virial); } +void DP_DeepPotModelDeviComputeNList2SP(DP_DeepPotModelDevi* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial) { + DP_DeepPotModelDeviComputeNList_variant_sp( + dp, nframes, natoms, coord, spin, atype, cell, nghost, nlist, ago, fparam, + aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); +} + void DP_DeepPotModelDeviComputeNListf2(DP_DeepPotModelDevi* dp, const int nframes, const int natoms, @@ -1340,6 +1709,29 @@ void DP_DeepPotModelDeviComputeNListf2(DP_DeepPotModelDevi* dp, aparam, energy, force, virial, atomic_energy, atomic_virial); } +void DP_DeepPotModelDeviComputeNListf2SP(DP_DeepPotModelDevi* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial) { + DP_DeepPotModelDeviComputeNList_variant_sp( + dp, nframes, natoms, coord, spin, atype, cell, nghost, nlist, ago, fparam, + aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); +} + double DP_DeepPotModelDeviGetCutoff(DP_DeepPotModelDevi* dp) { return dp->dp.cutoff(); } diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h index 884f76ab6f..bd090a7b08 100644 --- a/source/api_cc/include/DeepPot.h +++ b/source/api_cc/include/DeepPot.h @@ -143,6 +143,38 @@ class DeepPotBase { const std::vector& fparam, const std::vector& aparam, const bool atomic) = 0; + virtual void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) = 0; + virtual void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) = 0; /** @} */ /** @@ -358,6 +390,34 @@ class DeepPot { const int& ago, const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); + template + void compute(ENERGYTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + template + void compute(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); /** @} */ /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial @@ -460,6 +520,38 @@ class DeepPot { const int& ago, const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); + template + void compute(ENERGYTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + template + void compute(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); /** @} */ /** * @brief Evaluate the energy, force, and virial with the mixed type diff --git a/source/api_cc/include/DeepPotTF.h b/source/api_cc/include/DeepPotTF.h index ffc3aab08b..dd8b10b375 100644 --- a/source/api_cc/include/DeepPotTF.h +++ b/source/api_cc/include/DeepPotTF.h @@ -115,6 +115,23 @@ class DeepPotTF : public DeepPotBase { const std::vector& fparam, const std::vector& aparam, const bool atomic); + template + void compute(ENERGYVTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); /** * @brief Evaluate the energy, force, and virial with the mixed type *by using this DP. @@ -262,6 +279,38 @@ class DeepPotTF : public DeepPotBase { const std::vector& fparam, const std::vector& aparam, const bool atomic); + void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); void computew_mixed_type(std::vector& ener, std::vector& force, std::vector& virial, @@ -286,6 +335,25 @@ class DeepPotTF : public DeepPotBase { const std::vector& fparam, const std::vector& aparam, const bool atomic); + void extend(int& extend_inum, + std::vector& extend_ilist, + std::vector& extend_numneigh, + std::vector>& extend_neigh, + std::vector& extend_firstneigh, + std::vector& extend_dcoord, + std::vector& extend_atype, + int& extend_nghost, + std::map& new_idx_map, + std::map& old_idx_map, + const InputNlist& lmp_list, + const std::vector& dcoord, + const std::vector& atype, + const int nghost, + const std::vector& spin, + const int numb_types, + const int numb_types_spin, + const std::vector& virtual_len, + const std::vector& spin_norm;); private: tensorflow::Session* session; @@ -301,6 +369,19 @@ class DeepPotTF : public DeepPotBase { std::string model_version; int ntypes; int ntypes_spin; + std::vector virtual_len; + std::vector spin_norm; + int extend_inum; + std::vector extend_ilist; + std::vector extend_numneigh; + std::vector> extend_neigh; + std::vector extend_firstneigh; + std::vector extend_dcoord; + std::vector extend_dtype; + int extend_nghost; + // for spin systems, search new index of atoms by their old index + std::map new_idx_map; + std::map old_idx_map; int dfparam; int daparam; bool aparam_nall; diff --git a/source/api_cc/src/DeepPot.cc b/source/api_cc/src/DeepPot.cc index c184446288..52085748fa 100644 --- a/source/api_cc/src/DeepPot.cc +++ b/source/api_cc/src/DeepPot.cc @@ -218,6 +218,105 @@ template void DeepPot::compute(std::vector& dener, const std::vector& fparam, const std::vector& aparam_); +// support spin +template +void DeepPot::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__) { + std::vector dener_; + std::vector datom_energy_, datom_virial_; + dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, + datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, + ago, fparam_, aparam__, false); + dener = dener_[0]; +} + +template +void DeepPot::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__) { + std::vector datom_energy_, datom_virial_; + dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, + datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, + ago, fparam_, aparam__, false); +} + +template void DeepPot::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepPot::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepPot::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepPot::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, @@ -386,6 +485,115 @@ template void DeepPot::compute(std::vector& dener, const std::vector& fparam, const std::vector& aparam_); +// support spin + +template +void DeepPot::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__) { + std::vector dener_; + dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, + datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, + ago, fparam_, aparam__, true); + dener = dener_[0]; +} +template +void DeepPot::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__) { + dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, + datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, + ago, fparam_, aparam__, true); +} + +template void DeepPot::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepPot::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepPot::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepPot::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + // mixed type template void DeepPot::compute_mixed_type(ENERGYTYPE& dener, diff --git a/source/api_cc/src/DeepPotPT.cc b/source/api_cc/src/DeepPotPT.cc index c03576635a..3d406879de 100644 --- a/source/api_cc/src/DeepPotPT.cc +++ b/source/api_cc/src/DeepPotPT.cc @@ -164,12 +164,11 @@ void DeepPotPT::compute(ENERGYVTYPE& ener, std::vector atype_64(datype.begin(), datype.end()); at::Tensor atype_Tensor = torch::from_blob(atype_64.data(), {1, nall_real}, int_option).to(device); - c10::optional mapping_tensor; if (ago == 0) { nlist_data.copy_from_nlist(lmp_list); nlist_data.shuffle_exclude_empty(fwd_map); nlist_data.padding(); - if (do_message_passing == 1 && nghost > 0) { + if (do_message_passing == 1) { int nswap = lmp_list.nswap; torch::Tensor sendproc_tensor = torch::from_blob(lmp_list.sendproc, {nswap}, int32_option); @@ -197,16 +196,11 @@ void DeepPotPT::compute(ENERGYVTYPE& ener, comm_dict.insert("recv_num", recvnum_tensor); comm_dict.insert("communicator", communicator_tensor); } - if (do_message_passing == 1 && nghost == 0) { - // for the situation that no ghost atoms (e.g. serial nopbc) - // set the mapping arange(nloc) is enough - auto option = torch::TensorOptions().device(device).dtype(torch::kInt64); - mapping_tensor = at::arange(nloc_real, option).unsqueeze(0); - } } at::Tensor firstneigh = createNlistTensor(nlist_data.jlist); firstneigh_tensor = firstneigh.to(torch::kInt64).to(device); bool do_atom_virial_tensor = atomic; + c10::optional optional_tensor; c10::optional fparam_tensor; if (!fparam.empty()) { fparam_tensor = @@ -225,15 +219,15 @@ void DeepPotPT::compute(ENERGYVTYPE& ener, .to(device); } c10::Dict outputs = - (do_message_passing == 1 && nghost > 0) + (do_message_passing == 1) ? module .run_method("forward_lower", coord_wrapped_Tensor, atype_Tensor, - firstneigh_tensor, mapping_tensor, fparam_tensor, + firstneigh_tensor, optional_tensor, fparam_tensor, aparam_tensor, do_atom_virial_tensor, comm_dict) .toGenericDict() : module .run_method("forward_lower", coord_wrapped_Tensor, atype_Tensor, - firstneigh_tensor, mapping_tensor, fparam_tensor, + firstneigh_tensor, optional_tensor, fparam_tensor, aparam_tensor, do_atom_virial_tensor) .toGenericDict(); c10::IValue energy_ = outputs.at("energy"); diff --git a/source/api_cc/src/DeepPotTF.cc b/source/api_cc/src/DeepPotTF.cc index 2c09c17a69..f5f6e28c88 100644 --- a/source/api_cc/src/DeepPotTF.cc +++ b/source/api_cc/src/DeepPotTF.cc @@ -477,6 +477,8 @@ void DeepPotTF::init(const std::string& model, ntypes = get_scalar("descrpt_attr/ntypes"); try { ntypes_spin = get_scalar("spin_attr/ntypes_spin"); + get_vector(virtual_len, "spin_attr/virtual_len"); + get_vector(spin_norm, "spin_attr/spin_norm"); } catch (const deepmd::deepmd_exception&) { ntypes_spin = 0; } @@ -819,6 +821,193 @@ template void DeepPotTF::compute>( const std::vector& aparam_, const bool atomic); +// support spin +template +void DeepPotTF::compute(ENERGYVTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__, + const bool atomic) { + int nall = datype_.size(); + // if nall==0, unclear nframes, but 1 is ok + int nframes = nall > 0 ? (dcoord_.size() / nall / 3) : 1; + int nloc = nall - nghost; + + extend(extend_inum, extend_ilist, extend_numneigh, extend_neigh, + extend_firstneigh, extend_dcoord, extend_dtype, extend_nghost, + new_idx_map, old_idx_map, lmp_list, dcoord, dtype, nghost, dspin_, + numb_types, numb_types_spin, virtual_len); + // extend_lmp_list = InputNlist(extend_inum, &extend_ilist[0], + // &extend_numneigh[0], &extend_firstneigh[0]); + deepmd_compat::InputNlist extend_lmp_list(extend_inum, &extend_ilist[0], + &extend_numneigh[0], + &extend_firstneigh[0]); + std::vector fparam; + std::vector aparam_; + validate_fparam_aparam(nframes, (aparam_nall ? nall : nloc), fparam_, + aparam__); + tile_fparam_aparam(fparam, nframes, dfparam, fparam_); + tile_fparam_aparam(aparam_, nframes, (aparam_nall ? nall : nloc) * daparam, + aparam__); + std::vector> input_tensors; + // select real atoms + std::vector dcoord, dforce, aparam, datom_energy, datom_virial; + std::vector datype, fwd_map, bkw_map; + int nghost_real, nall_real, nloc_real; + select_real_atoms_coord(dcoord, datype, aparam, nghost_real, fwd_map, bkw_map, + nall_real, nloc_real, extend_dcoord, extend_dtype, + aparam_, extend_nghost, ntypes, nframes, daparam, + nall, aparam_nall); + + if (ago == 0) { + atommap = deepmd::AtomMap(datype.begin(), datype.begin() + nloc_real); + assert(nloc_real == atommap.get_type().size()); + + nlist_data.copy_from_nlist(extend_lmp_list); + nlist_data.shuffle_exclude_empty(fwd_map); + nlist_data.shuffle(atommap); + nlist_data.make_inlist(nlist); + } + + if (dtype == tensorflow::DT_DOUBLE) { + int ret = session_input_tensors( + input_tensors, dcoord, ntypes, datype, dbox, nlist, fparam, aparam, + atommap, nghost_real, ago, "", aparam_nall); + assert(nloc_real == ret); + if (atomic) { + run_model(dener, dforce, dvirial, datom_energy, datom_virial, + session, input_tensors, atommap, nframes, nghost_real); + } else { + run_model(dener, dforce, dvirial, session, input_tensors, atommap, + nframes, nghost_real); + } + } else { + int ret = session_input_tensors( + input_tensors, dcoord, ntypes, datype, dbox, nlist, fparam, aparam, + atommap, nghost_real, ago, "", aparam_nall); + assert(nloc_real == ret); + if (atomic) { + run_model(dener, dforce, dvirial, datom_energy, datom_virial, + session, input_tensors, atommap, nframes, nghost_real); + } else { + run_model(dener, dforce, dvirial, session, input_tensors, atommap, + nframes, nghost_real); + } + } + + // bkw map + dforce_tmp.resize(static_cast(nframes) * fwd_map.size() * 3); + datom_energy_.resize(static_cast(nframes) * fwd_map.size()); + datom_virial_.resize(static_cast(nframes) * fwd_map.size() * 9); + select_map(dforce_tmp, dforce, bkw_map, 3, nframes, fwd_map.size(), + nall_real); + select_map(datom_energy_, datom_energy, bkw_map, 1, nframes, + fwd_map.size(), nall_real); + select_map(datom_virial_, datom_virial, bkw_map, 9, nframes, + fwd_map.size(), nall_real); + // backward force and mag. + dforce_.resize(static_cast(nframes) * nall * 3); + dforce_mag_.resize(static_cast(nframes) * nall * 3); + for (int ii = 0; ii < nall; ++ii) { + for (int dd = 0; dd < 3; ++dd) { + int new_idx = new_idx_map[ii]; + dforce_[ii][dd] = dforce_tmp[3 * new_idx + dd]; + if (datype[ii] < numb_types_spin && ii < nlocal) { + dforce_mag_[ii][dd] = dforce_tmp[3 * (new_idx + nlocal) + dd]; + } else if (datype[ii] < numb_types_spin) { + dforce_mag_[ii][dd] = dforce_tmp[3 * (new_idx + nghost) + dd]; + } else { + dforce_mag_[ii][dd] = 0.0; + } + } + } +} + +template void DeepPotTF::compute( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_, + const bool atomic); + +template void DeepPotTF::compute( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_, + const bool atomic); + +template void DeepPotTF::compute>( + std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_, + const bool atomic); + +template void DeepPotTF::compute>( + std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_, + const bool atomic); + +// end support spin + // mixed type template @@ -993,6 +1182,45 @@ void DeepPotTF::computew(std::vector& ener, compute(ener, force, virial, atom_energy, atom_virial, coord, atype, box, nghost, inlist, ago, fparam, aparam, atomic); } +// support spin +void DeepPotTF::computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, + atype, box, nghost, inlist, ago, fparam, aparam, atomic); +} +void DeepPotTF::computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, + atype, box, nghost, inlist, ago, fparam, aparam, atomic); +} void DeepPotTF::computew_mixed_type(std::vector& ener, std::vector& force, std::vector& virial, @@ -1023,4 +1251,172 @@ void DeepPotTF::computew_mixed_type(std::vector& ener, compute_mixed_type(ener, force, virial, atom_energy, atom_virial, nframes, coord, atype, box, fparam, aparam, atomic); } +void DeepPotTF::extend(int& extend_inum, + std::vector& extend_ilist, + std::vector& extend_numneigh, + std::vector>& extend_neigh, + std::vector& extend_firstneigh, + std::vector& extend_dcoord, + std::vector& extend_atype, + int& extend_nghost, + std::map& new_idx_map, + std::map& old_idx_map, + const InputNlist& lmp_list, + const std::vector& dcoord, + const std::vector& atype, + const int nghost, + const std::vector& spin, + const int numb_types, + const int numb_types_spin, + const std::vector& virtual_len, + const std::vector& spin_norm) { + extend_ilist.clear(); + extend_numneigh.clear(); + extend_neigh.clear(); + extend_firstneigh.clear(); + extend_dcoord.clear(); + extend_atype.clear(); + + int nall = dcoord.size() / 3; + int nloc = nall - nghost; + assert(nloc == lmp_list.inum); + + // record numb_types_real and nloc_virt + int numb_types_real = numb_types - numb_types_spin; + std::map loc_type_count; + std::map::iterator iter = loc_type_count.begin(); + for (int i = 0; i < nloc; i++) { + iter = loc_type_count.find(atype[i]); + if (iter != loc_type_count.end()) { + iter->second += 1; + } else { + loc_type_count.insert(pair(atype[i], 1)); + } + } + assert(numb_types_real - 1 == loc_type_count.rbegin()->first); + int nloc_virt = 0; + for (int i = 0; i < numb_types_spin; i++) { + nloc_virt += loc_type_count[i]; + } + + // record nghost_virt + std::map ghost_type_count; + for (int i = nloc; i < nall; i++) { + iter = ghost_type_count.find(atype[i]); + if (iter != ghost_type_count.end()) { + iter->second += 1; + } else { + ghost_type_count.insert(pair(atype[i], 1)); + } + } + int nghost_virt = 0; + for (int i = 0; i < numb_types_spin; i++) { + nghost_virt += ghost_type_count[i]; + } + + // for extended system, search new index by old index, and vice versa + extend_nghost = nghost + nghost_virt; + int extend_nloc = nloc + nloc_virt; + int extend_nall = extend_nloc + extend_nghost; + std::map cum_loc_type_count; + std::map cum_ghost_type_count; + cum_sum(cum_loc_type_count, loc_type_count); + cum_sum(cum_ghost_type_count, ghost_type_count); + std::vector loc_type_reset(numb_types_real, 0); + std::vector ghost_type_reset(numb_types_real, 0); + + new_idx_map.clear(); + old_idx_map.clear(); + for (int ii = 0; ii < nloc; ii++) { + int new_idx = cum_loc_type_count[atype[ii]] + loc_type_reset[atype[ii]]; + new_idx_map[ii] = new_idx; + old_idx_map[new_idx] = ii; + loc_type_reset[atype[ii]]++; + } + for (int ii = nloc; ii < nall; ii++) { + int new_idx = cum_ghost_type_count[atype[ii]] + + ghost_type_reset[atype[ii]] + extend_nloc; + new_idx_map[ii] = new_idx; + old_idx_map[new_idx] = ii; + ghost_type_reset[atype[ii]]++; + } + + // extend lmp_list + extend_inum = extend_nloc; + + extend_ilist.resize(extend_nloc); + for (int ii = 0; ii < extend_nloc; ii++) { + extend_ilist[ii] = ii; + } + + extend_neigh.resize(extend_nloc); + for (int ii = 0; ii < nloc; ii++) { + int jnum = lmp_list.numneigh[old_idx_map[ii]]; + const int* jlist = lmp_list.firstneigh[old_idx_map[ii]]; + if (atype[old_idx_map[ii]] < numb_types_spin) { + extend_neigh[ii].push_back(ii + nloc); + } + for (int jj = 0; jj < jnum; jj++) { + int new_idx = new_idx_map[jlist[jj]]; + extend_neigh[ii].push_back(new_idx); + if (atype[jlist[jj]] < numb_types_spin && jlist[jj] < nloc) { + extend_neigh[ii].push_back(new_idx + nloc); + } else if (atype[jlist[jj]] < numb_types_spin && jlist[jj] < nall) { + extend_neigh[ii].push_back(new_idx + nghost); + } + } + } + for (int ii = nloc; ii < extend_nloc; ii++) { + extend_neigh[ii].assign(extend_neigh[ii - nloc].begin(), + extend_neigh[ii - nloc].end()); + std::vector::iterator it = + find(extend_neigh[ii].begin(), extend_neigh[ii].end(), ii); + *it = ii - nloc; + } + + extend_firstneigh.resize(extend_nloc); + extend_numneigh.resize(extend_nloc); + for (int ii = 0; ii < extend_nloc; ii++) { + extend_firstneigh[ii] = &extend_neigh[ii][0]; + extend_numneigh[ii] = extend_neigh[ii].size(); + } + + // extend coord + extend_dcoord.resize(static_cast(extend_nall) * 3); + for (int ii = 0; ii < nloc; ii++) { + for (int jj = 0; jj < 3; jj++) { + extend_dcoord[new_idx_map[ii] * 3 + jj] = dcoord[ii * 3 + jj]; + if (atype[ii] < numb_types_spin) { + double temp_dcoord = dcoord[ii * 3 + jj] + spin[ii * 3 + jj] / + spin_norm[atype[ii]] * + virtual_len[atype[ii]]; + extend_dcoord[(new_idx_map[ii] + nloc) * 3 + jj] = temp_dcoord; + } + } + } + for (int ii = nloc; ii < nall; ii++) { + for (int jj = 0; jj < 3; jj++) { + extend_dcoord[new_idx_map[ii] * 3 + jj] = dcoord[ii * 3 + jj]; + if (atype[ii] < numb_types_spin) { + double temp_dcoord = dcoord[ii * 3 + jj] + spin[ii * 3 + jj] / + spin_norm[atype[ii]] * + virtual_len[atype[ii]]; + extend_dcoord[(new_idx_map[ii] + nghost) * 3 + jj] = temp_dcoord; + } + } + } + + // extend atype + extend_atype.resize(extend_nall); + for (int ii = 0; ii < nall; ii++) { + extend_atype[new_idx_map[ii]] = atype[ii]; + if (atype[ii] < numb_types_spin) { + if (ii < nloc) { + extend_atype[new_idx_map[ii] + nloc] = atype[ii] + numb_types_real; + } else { + extend_atype[new_idx_map[ii] + nghost] = atype[ii] + numb_types_real; + } + } + } +} #endif diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index 2cb6cfacd4..b902f2a4c0 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -490,7 +490,7 @@ void PairDeepMD::compute(int eflag, int vflag) { // get spin for (int ii = 0; ii < nall; ++ii) { for (int dd = 0; dd < 3; ++dd) { - dspin[ii * 3 + dd] = sp[ii][dd]; + dspin[ii * 3 + dd] = sp[ii][dd] * sp[ii][3]; // get real spin vector } } } @@ -502,6 +502,7 @@ void PairDeepMD::compute(int eflag, int vflag) { double dener(0); vector dforce(nall * 3); + vector dforce_mag(nall * 3); vector dvirial(9, 0); vector dcoord(nall * 3, 0.); vector dbox(9, 0); @@ -566,15 +567,6 @@ void PairDeepMD::compute(int eflag, int vflag) { commdata_->firstrecv, commdata_->sendlist, commdata_->sendproc, commdata_->recvproc, &world); deepmd_compat::InputNlist extend_lmp_list; - if (atom->sp_flag) { - extend(extend_inum, extend_ilist, extend_numneigh, extend_neigh, - extend_firstneigh, extend_dcoord, extend_dtype, extend_nghost, - new_idx_map, old_idx_map, lmp_list, dcoord, dtype, nghost, dspin, - numb_types, numb_types_spin, virtual_len); - extend_lmp_list = - deepmd_compat::InputNlist(extend_inum, &extend_ilist[0], - &extend_numneigh[0], &extend_firstneigh[0]); - } if (single_model || multi_models_no_mod_devi) { // cvflag_atom is the right flag for the cvatom matrix if (!(eflag_atom || cvflag_atom)) { @@ -586,11 +578,10 @@ void PairDeepMD::compute(int eflag, int vflag) { error->one(FLERR, e.what()); } } else { - dforce.resize(static_cast(extend_inum + extend_nghost) * 3); try { - deep_pot.compute(dener, dforce, dvirial, extend_dcoord, - extend_dtype, dbox, extend_nghost, extend_lmp_list, - ago, fparam, daparam); + deep_pot.compute(dener, dforce, dforce_mag, dvirial, dcoord, dspin, + dtype, dbox, nghost, lmp_list, ago, fparam, + daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } @@ -609,11 +600,10 @@ void PairDeepMD::compute(int eflag, int vflag) { error->one(FLERR, e.what()); } } else { - dforce.resize(static_cast(extend_inum + extend_nghost) * 3); try { - deep_pot.compute(dener, dforce, dvirial, extend_dcoord, - extend_dtype, dbox, extend_nghost, extend_lmp_list, - ago, fparam, daparam); + deep_pot.compute(dener, dforce, dforce_mag, dvirial, deatom, dvatom, + dcoord, dspin, dtype, dbox, nghost, lmp_list, ago, + fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } @@ -662,22 +652,43 @@ void PairDeepMD::compute(int eflag, int vflag) { vector all_energy; vector> all_atom_energy; vector> all_atom_virial; - if (!(eflag_atom || cvflag_atom)) { - try { - deep_pot_model_devi.compute(all_energy, all_force, all_virial, dcoord, - dtype, dbox, nghost, lmp_list, ago, - fparam, daparam); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); + if (!atom->sp_flag) { + if (!(eflag_atom || cvflag_atom)) { + try { + deep_pot_model_devi.compute(all_energy, all_force, all_virial, + dcoord, dtype, dbox, nghost, lmp_list, + ago, fparam, daparam); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + } else { + try { + deep_pot_model_devi.compute(all_energy, all_force, all_virial, + all_atom_energy, all_atom_virial, + dcoord, dtype, dbox, nghost, lmp_list, + ago, fparam, daparam); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } } } else { - try { - deep_pot_model_devi.compute(all_energy, all_force, all_virial, - all_atom_energy, all_atom_virial, dcoord, - dtype, dbox, nghost, lmp_list, ago, - fparam, daparam); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); + if (!(eflag_atom || cvflag_atom)) { + try { + deep_pot_model_devi.compute(all_energy, all_force, all_force_mag, + all_virial, dcoord, dtype, dbox, dspin, + nghost, lmp_list, ago, fparam, daparam); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + } else { + try { + deep_pot_model_devi.compute( + all_energy, all_force, all_force_mag, all_virial, + all_atom_energy, all_atom_virial, dcoord, dspin, dtype, dbox, + nghost, lmp_list, ago, fparam, daparam); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } } } // deep_pot_model_devi.compute_avg (dener, all_energy); @@ -687,6 +698,7 @@ void PairDeepMD::compute(int eflag, int vflag) { // deep_pot_model_devi.compute_avg (dvatom, all_atom_virial); dener = all_energy[0]; dforce = all_force[0]; + dforce_mag = all_force_mag[0]; dvirial = all_virial[0]; if (eflag_atom) { deatom = all_atom_energy[0]; @@ -738,6 +750,8 @@ void PairDeepMD::compute(int eflag, int vflag) { } vector std_f; vector tmp_avg_f; + vector std_fm; + vector tmp_avg_fm; deep_pot_model_devi.compute_avg(tmp_avg_f, all_force); deep_pot_model_devi.compute_std_f(std_f, tmp_avg_f, all_force); if (out_rel == 1) { @@ -750,6 +764,19 @@ void PairDeepMD::compute(int eflag, int vflag) { MPI_Reduce(&max, &all_f_max, 1, MPI_DOUBLE, MPI_MAX, 0, world); MPI_Reduce(&avg, &all_f_avg, 1, MPI_DOUBLE, MPI_SUM, 0, world); all_f_avg /= double(atom->natoms); + if (atom->sp_flag) { + deep_pot_model_devi.compute_avg(tmp_avg_fm, all_force_mag); + deep_pot_model_devi.compute_std_f(std_fm, tmp_avg_fm, all_force_mag); + if (out_rel == 1) { + deep_pot_model_devi.compute_relative_std_f(std_fm, tmp_avg_fm, eps); + } + min = numeric_limits::max(), max = 0, avg = 0; + ana_st(max, min, avg, std_fm, nlocal); + MPI_Reduce(&min, &all_fm_min, 1, MPI_DOUBLE, MPI_MIN, 0, world); + MPI_Reduce(&max, &all_fm_max, 1, MPI_DOUBLE, MPI_MAX, 0, world); + MPI_Reduce(&avg, &all_fm_avg, 1, MPI_DOUBLE, MPI_SUM, 0, world); + all_fm_avg /= double(all_nlocal); + } // std v std::vector send_v(9 * numb_models); std::vector recv_v(9 * numb_models); @@ -796,12 +823,25 @@ void PairDeepMD::compute(int eflag, int vflag) { all_f_max *= force_unit_cvt_factor; all_f_min *= force_unit_cvt_factor; all_f_avg *= force_unit_cvt_factor; - fp << setw(12) << update->ntimestep << " " << setw(18) << all_v_max - << " " << setw(18) << all_v_min << " " << setw(18) << all_v_avg - << " " << setw(18) << all_f_max << " " << setw(18) << all_f_min - << " " << setw(18) << all_f_avg; + if (!atom->sp_flag) { + fp << setw(12) << update->ntimestep << " " << setw(18) << all_v_max + << " " << setw(18) << all_v_min << " " << setw(18) << all_v_avg + << " " << setw(18) << all_f_max << " " << setw(18) << all_f_min + << " " << setw(18) << all_f_avg; + } else { + all_fm_max *= force_unit_cvt_factor; + all_fm_min *= force_unit_cvt_factor; + all_fm_avg *= force_unit_cvt_factor; + fp << setw(12) << update->ntimestep << " " << setw(18) << all_v_max + << " " << setw(18) << all_v_min << " " << setw(18) << all_v_avg + << " " << setw(18) << all_fr_max << " " << setw(18) << all_fr_min + << " " << setw(18) << all_fr_avg << " " << setw(18) << all_fm_max + << " " << setw(18) << all_fm_min << " " << setw(18) + << all_fm_avg; + } } if (out_each == 1) { + // need support for spin atomic force. vector std_f_all(atom->natoms); // Gather std_f and tags tagint *tag = atom->tag; @@ -849,6 +889,7 @@ void PairDeepMD::compute(int eflag, int vflag) { } } else { if (numb_models == 1) { + // need support for spin try { deep_pot.compute(dener, dforce, dvirial, dcoord, dtype, dbox); } catch (deepmd_compat::deepmd_exception &e) { @@ -871,16 +912,9 @@ void PairDeepMD::compute(int eflag, int vflag) { const double hbar = 6.5821191e-04; for (int ii = 0; ii < nall; ++ii) { for (int dd = 0; dd < 3; ++dd) { - int new_idx = new_idx_map[ii]; - f[ii][dd] += - scale[1][1] * dforce[3 * new_idx + dd] * force_unit_cvt_factor; - if (dtype[ii] < numb_types_spin && ii < nlocal) { - fm[ii][dd] += scale[1][1] * dforce[3 * (new_idx + nlocal) + dd] / - (hbar / spin_norm[dtype[ii]]) * force_unit_cvt_factor; - } else if (dtype[ii] < numb_types_spin) { - fm[ii][dd] += scale[1][1] * dforce[3 * (new_idx + nghost) + dd] / - (hbar / spin_norm[dtype[ii]]) * force_unit_cvt_factor; - } + f[ii][dd] += scale[1][1] * dforce[3 * ii + dd] * force_unit_cvt_factor; + fm[ii][dd] += scale[1][1] * dforce_mag[3 * ii + dd] / + (hbar / sp[ii][3]) * force_unit_cvt_factor; } } } @@ -1138,15 +1172,24 @@ void PairDeepMD::settings(int narg, char **arg) { if (!is_restart) { fp.open(out_file); fp << scientific; - fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" - << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" - << setw(18 + 1) << "max_devi_f" << setw(18 + 1) << "min_devi_f" - << setw(18 + 1) << "avg_devi_f"; - if (out_each) { - // at this time, we don't know how many atoms - fp << setw(18 + 1) << "atm_devi_f(N)"; + if (!atom->sp_flag) { + fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" + << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" + << setw(18 + 1) << "max_devi_f" << setw(18 + 1) << "min_devi_f" + << setw(18 + 1) << "avg_devi_f"; + if (out_each) { + // at this time, we don't know how many atoms + fp << setw(18 + 1) << "atm_devi_f(N)"; + } + fp << endl; + } else { + fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" + << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" + << setw(18 + 1) << "max_devi_fr" << setw(18 + 1) << "min_devi_fr" + << setw(18 + 1) << "avg_devi_fr" << setw(18 + 1) << "max_devi_fm" + << setw(18 + 1) << "min_devi_fm" << setw(18 + 1) << "avg_devi_fm" + << endl; } - fp << endl; } else { fp.open(out_file, std::ofstream::out | std::ofstream::app); fp << scientific; @@ -1198,7 +1241,12 @@ void PairDeepMD::settings(int narg, char **arg) { } } - comm_reverse = numb_models * 3; + // comm_reverse = numb_models * 3; + if (atom->sp_flag) { + comm_reverse = numb_models * 3 * 2; + } else { + comm_reverse = numb_models * 3; + } all_force.resize(numb_models); } @@ -1351,11 +1399,24 @@ int PairDeepMD::pack_reverse_comm(int n, int first, double *buf) { m = 0; last = first + n; - for (i = first; i < last; i++) { - for (int dd = 0; dd < numb_models; ++dd) { - buf[m++] = all_force[dd][3 * i + 0]; - buf[m++] = all_force[dd][3 * i + 1]; - buf[m++] = all_force[dd][3 * i + 2]; + if (atom->sp_flag) { + for (i = first; i < last; i++) { + for (int dd = 0; dd < numb_models; ++dd) { + buf[m++] = all_force[dd][3 * i + 0]; + buf[m++] = all_force[dd][3 * i + 1]; + buf[m++] = all_force[dd][3 * i + 2]; + buf[m++] = all_force_mag[dd][3 * i + 0]; + buf[m++] = all_force_mag[dd][3 * i + 1]; + buf[m++] = all_force_mag[dd][3 * i + 2]; + } + } + } else { + for (i = first; i < last; i++) { + for (int dd = 0; dd < numb_models; ++dd) { + buf[m++] = all_force[dd][3 * i + 0]; + buf[m++] = all_force[dd][3 * i + 1]; + buf[m++] = all_force[dd][3 * i + 2]; + } } } return m; @@ -1367,12 +1428,26 @@ void PairDeepMD::unpack_reverse_comm(int n, int *list, double *buf) { int i, j, m; m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - for (int dd = 0; dd < numb_models; ++dd) { - all_force[dd][3 * j + 0] += buf[m++]; - all_force[dd][3 * j + 1] += buf[m++]; - all_force[dd][3 * j + 2] += buf[m++]; + if (atom->sp_flag) { + for (i = 0; i < n; i++) { + j = list[i]; + for (int dd = 0; dd < numb_models; ++dd) { + all_force[dd][3 * j + 0] += buf[m++]; + all_force[dd][3 * j + 1] += buf[m++]; + all_force[dd][3 * j + 2] += buf[m++]; + all_force_mag[dd][3 * j + 0] += buf[m++]; + all_force_mag[dd][3 * j + 1] += buf[m++]; + all_force_mag[dd][3 * j + 2] += buf[m++]; + } + } + } else { + for (i = 0; i < n; i++) { + j = list[i]; + for (int dd = 0; dd < numb_models; ++dd) { + all_force[dd][3 * j + 0] += buf[m++]; + all_force[dd][3 * j + 1] += buf[m++]; + all_force[dd][3 * j + 2] += buf[m++]; + } } } } From d5b544bb4933685b3ddb45e1de62ed836a8ca0eb Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sun, 22 Sep 2024 00:59:02 +0800 Subject: [PATCH 02/94] update typo --- source/lmp/pair_deepmd.cpp | 8 +++++--- source/lmp/pair_deepmd.h | 1 + 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index b902f2a4c0..634be3eff7 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -760,6 +760,7 @@ void PairDeepMD::compute(int eflag, int vflag) { double min = numeric_limits::max(), max = 0, avg = 0; ana_st(max, min, avg, std_f, nlocal); double all_f_min = 0, all_f_max = 0, all_f_avg = 0; + double all_fm_min = 0, all_fm_max = 0, all_fm_avg = 0; MPI_Reduce(&min, &all_f_min, 1, MPI_DOUBLE, MPI_MIN, 0, world); MPI_Reduce(&max, &all_f_max, 1, MPI_DOUBLE, MPI_MAX, 0, world); MPI_Reduce(&avg, &all_f_avg, 1, MPI_DOUBLE, MPI_SUM, 0, world); @@ -775,7 +776,8 @@ void PairDeepMD::compute(int eflag, int vflag) { MPI_Reduce(&min, &all_fm_min, 1, MPI_DOUBLE, MPI_MIN, 0, world); MPI_Reduce(&max, &all_fm_max, 1, MPI_DOUBLE, MPI_MAX, 0, world); MPI_Reduce(&avg, &all_fm_avg, 1, MPI_DOUBLE, MPI_SUM, 0, world); - all_fm_avg /= double(all_nlocal); + // need modified for only spin atoms + all_fm_avg /= double(atom->natoms); } // std v std::vector send_v(9 * numb_models); @@ -834,8 +836,8 @@ void PairDeepMD::compute(int eflag, int vflag) { all_fm_avg *= force_unit_cvt_factor; fp << setw(12) << update->ntimestep << " " << setw(18) << all_v_max << " " << setw(18) << all_v_min << " " << setw(18) << all_v_avg - << " " << setw(18) << all_fr_max << " " << setw(18) << all_fr_min - << " " << setw(18) << all_fr_avg << " " << setw(18) << all_fm_max + << " " << setw(18) << all_f_max << " " << setw(18) << all_f_min + << " " << setw(18) << all_f_avg << " " << setw(18) << all_fm_max << " " << setw(18) << all_fm_min << " " << setw(18) << all_fm_avg; } diff --git a/source/lmp/pair_deepmd.h b/source/lmp/pair_deepmd.h index a3f6717a3b..3b42b0f7de 100644 --- a/source/lmp/pair_deepmd.h +++ b/source/lmp/pair_deepmd.h @@ -93,6 +93,7 @@ class PairDeepMD : public Pair { int numb_types; int numb_types_spin; std::vector > all_force; + std::vector > all_force_mag; std::ofstream fp; int out_freq; std::string out_file; From dd331fd84dfc711e5af412eecbafe311853ebb24 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sun, 22 Sep 2024 23:55:10 +0800 Subject: [PATCH 03/94] update pt backend --- deepmd/pt/model/model/spin_model.py | 4 + source/api_cc/include/DeepPotPT.h | 89 ++++++ source/api_cc/src/DeepPotPT.cc | 458 +++++++++++++++++++++++++++- 3 files changed, 546 insertions(+), 5 deletions(-) diff --git a/deepmd/pt/model/model/spin_model.py b/deepmd/pt/model/model/spin_model.py index 717a7ee7c8..f5ab81e16d 100644 --- a/deepmd/pt/model/model/spin_model.py +++ b/deepmd/pt/model/model/spin_model.py @@ -471,6 +471,7 @@ def forward_common_lower( fparam: Optional[torch.Tensor] = None, aparam: Optional[torch.Tensor] = None, do_atomic_virial: bool = False, + comm_dict: Optional[Dict[str, torch.Tensor]] = None, extra_nlist_sort: bool = False, ): nframes, nloc = nlist.shape[:2] @@ -492,6 +493,7 @@ def forward_common_lower( fparam=fparam, aparam=aparam, do_atomic_virial=do_atomic_virial, + comm_dict=comm_dict, extra_nlist_sort=extra_nlist_sort, ) model_output_type = self.backbone_model.model_output_type() @@ -607,6 +609,7 @@ def forward_lower( fparam: Optional[torch.Tensor] = None, aparam: Optional[torch.Tensor] = None, do_atomic_virial: bool = False, + comm_dict: Optional[Dict[str, torch.Tensor]] = None, ): model_ret = self.forward_common_lower( extended_coord, @@ -617,6 +620,7 @@ def forward_lower( fparam=fparam, aparam=aparam, do_atomic_virial=do_atomic_virial, + comm_dict=comm_dict, extra_nlist_sort=self.backbone_model.need_sorted_nlist_for_lower(), ) model_predict = {} diff --git a/source/api_cc/include/DeepPotPT.h b/source/api_cc/include/DeepPotPT.h index 973c02c434..aa24895a54 100644 --- a/source/api_cc/include/DeepPotPT.h +++ b/source/api_cc/include/DeepPotPT.h @@ -74,6 +74,20 @@ class DeepPotPT : public DeepPotBase { const std::vector& fparam, const std::vector& aparam, const bool atomic); + template + void compute(ENERGYVTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP. @@ -115,6 +129,23 @@ class DeepPotPT : public DeepPotBase { const std::vector& fparam, const std::vector& aparam, const bool atomic); + template + void compute(ENERGYVTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); /** * @brief Evaluate the energy, force, and virial with the mixed type *by using this DP. @@ -270,10 +301,66 @@ class DeepPotPT : public DeepPotBase { const bool atomic); void computew(std::vector& ener, std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + void computew(std::vector& ener, + std::vector& force, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + void computew(std::vector& ener, + std::vector& force, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, std::vector& virial, std::vector& atom_energy, std::vector& atom_virial, const std::vector& coord, + const std::vector& spin, const std::vector& atype, const std::vector& box, const int nghost, @@ -284,10 +371,12 @@ class DeepPotPT : public DeepPotBase { const bool atomic); void computew(std::vector& ener, std::vector& force, + std::vector& force_mag, std::vector& virial, std::vector& atom_energy, std::vector& atom_virial, const std::vector& coord, + const std::vector& spin, const std::vector& atype, const std::vector& box, const int nghost, diff --git a/source/api_cc/src/DeepPotPT.cc b/source/api_cc/src/DeepPotPT.cc index 3d406879de..ed6d3f9eb1 100644 --- a/source/api_cc/src/DeepPotPT.cc +++ b/source/api_cc/src/DeepPotPT.cc @@ -164,11 +164,12 @@ void DeepPotPT::compute(ENERGYVTYPE& ener, std::vector atype_64(datype.begin(), datype.end()); at::Tensor atype_Tensor = torch::from_blob(atype_64.data(), {1, nall_real}, int_option).to(device); + c10::optional mapping_tensor; if (ago == 0) { nlist_data.copy_from_nlist(lmp_list); nlist_data.shuffle_exclude_empty(fwd_map); nlist_data.padding(); - if (do_message_passing == 1) { + if (do_message_passing == 1 && nghost > 0) { int nswap = lmp_list.nswap; torch::Tensor sendproc_tensor = torch::from_blob(lmp_list.sendproc, {nswap}, int32_option); @@ -196,11 +197,16 @@ void DeepPotPT::compute(ENERGYVTYPE& ener, comm_dict.insert("recv_num", recvnum_tensor); comm_dict.insert("communicator", communicator_tensor); } + if (do_message_passing == 1 && nghost == 0) { + // for the situation that no ghost atoms (e.g. serial nopbc) + // set the mapping arange(nloc) is enough + auto option = torch::TensorOptions().device(device).dtype(torch::kInt64); + mapping_tensor = at::arange(nloc_real, option).unsqueeze(0); + } } at::Tensor firstneigh = createNlistTensor(nlist_data.jlist); firstneigh_tensor = firstneigh.to(torch::kInt64).to(device); bool do_atom_virial_tensor = atomic; - c10::optional optional_tensor; c10::optional fparam_tensor; if (!fparam.empty()) { fparam_tensor = @@ -219,15 +225,15 @@ void DeepPotPT::compute(ENERGYVTYPE& ener, .to(device); } c10::Dict outputs = - (do_message_passing == 1) + (do_message_passing == 1 && nghost > 0) ? module .run_method("forward_lower", coord_wrapped_Tensor, atype_Tensor, - firstneigh_tensor, optional_tensor, fparam_tensor, + firstneigh_tensor, mapping_tensor, fparam_tensor, aparam_tensor, do_atom_virial_tensor, comm_dict) .toGenericDict() : module .run_method("forward_lower", coord_wrapped_Tensor, atype_Tensor, - firstneigh_tensor, optional_tensor, fparam_tensor, + firstneigh_tensor, mapping_tensor, fparam_tensor, aparam_tensor, do_atom_virial_tensor) .toGenericDict(); c10::IValue energy_ = outputs.at("energy"); @@ -305,6 +311,227 @@ template void DeepPotPT::compute>( const std::vector& fparam, const std::vector& aparam, const bool atomic); + +template +void DeepPotPT::compute(ENERGYVTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + torch::Device device(torch::kCUDA, gpu_id); + if (!gpu_enabled) { + device = torch::Device(torch::kCPU); + } + int natoms = atype.size(); + auto options = torch::TensorOptions().dtype(torch::kFloat64); + torch::ScalarType floatType = torch::kFloat64; + if (std::is_same_v) { + options = torch::TensorOptions().dtype(torch::kFloat32); + floatType = torch::kFloat32; + } + auto int32_option = + torch::TensorOptions().device(torch::kCPU).dtype(torch::kInt32); + auto int_option = + torch::TensorOptions().device(torch::kCPU).dtype(torch::kInt64); + // select real atoms + std::vector dcoord, dforce, dforce_mag, aparam_, datom_energy, + datom_virial; + std::vector datype, fwd_map, bkw_map; + int nghost_real, nall_real, nloc_real; + int nall = natoms; + select_real_atoms_coord(dcoord, datype, aparam_, nghost_real, fwd_map, + bkw_map, nall_real, nloc_real, coord, atype, aparam, + nghost, ntypes, 1, daparam, nall, aparam_nall); + int nloc = nall_real - nghost_real; + int nframes = 1; + std::vector coord_wrapped = dcoord; + at::Tensor coord_wrapped_Tensor = + torch::from_blob(coord_wrapped.data(), {1, nall_real, 3}, options) + .to(device); + std::vector spin_wrapped = spin; + at::Tensor spin_wrapped_Tensor = + torch::from_blob(spin_wrapped.data(), {1, nall_real, 3}, options) + .to(device); + std::vector atype_64(datype.begin(), datype.end()); + at::Tensor atype_Tensor = + torch::from_blob(atype_64.data(), {1, nall_real}, int_option).to(device); + c10::optional mapping_tensor; + if (ago == 0) { + nlist_data.copy_from_nlist(lmp_list); + nlist_data.shuffle_exclude_empty(fwd_map); + nlist_data.padding(); + if (do_message_passing == 1 && nghost > 0) { + int nswap = lmp_list.nswap; + torch::Tensor sendproc_tensor = + torch::from_blob(lmp_list.sendproc, {nswap}, int32_option); + torch::Tensor recvproc_tensor = + torch::from_blob(lmp_list.recvproc, {nswap}, int32_option); + torch::Tensor firstrecv_tensor = + torch::from_blob(lmp_list.firstrecv, {nswap}, int32_option); + torch::Tensor recvnum_tensor = + torch::from_blob(lmp_list.recvnum, {nswap}, int32_option); + torch::Tensor sendnum_tensor = + torch::from_blob(lmp_list.sendnum, {nswap}, int32_option); + torch::Tensor communicator_tensor = torch::from_blob( + const_cast(lmp_list.world), {1}, torch::kInt64); + // torch::Tensor communicator_tensor = + // torch::tensor(lmp_list.world, int32_option); + torch::Tensor nswap_tensor = torch::tensor(nswap, int32_option); + int total_send = + std::accumulate(lmp_list.sendnum, lmp_list.sendnum + nswap, 0); + torch::Tensor sendlist_tensor = + torch::from_blob(lmp_list.sendlist, {total_send}, int32_option); + comm_dict.insert("send_list", sendlist_tensor); + comm_dict.insert("send_proc", sendproc_tensor); + comm_dict.insert("recv_proc", recvproc_tensor); + comm_dict.insert("send_num", sendnum_tensor); + comm_dict.insert("recv_num", recvnum_tensor); + comm_dict.insert("communicator", communicator_tensor); + } + if (do_message_passing == 1 && nghost == 0) { + // for the situation that no ghost atoms (e.g. serial nopbc) + // set the mapping arange(nloc) is enough + auto option = torch::TensorOptions().device(device).dtype(torch::kInt64); + mapping_tensor = at::arange(nloc_real, option).unsqueeze(0); + } + } + at::Tensor firstneigh = createNlistTensor(nlist_data.jlist); + firstneigh_tensor = firstneigh.to(torch::kInt64).to(device); + bool do_atom_virial_tensor = atomic; + c10::optional fparam_tensor; + if (!fparam.empty()) { + fparam_tensor = + torch::from_blob(const_cast(fparam.data()), + {1, static_cast(fparam.size())}, options) + .to(device); + } + c10::optional aparam_tensor; + if (!aparam_.empty()) { + aparam_tensor = + torch::from_blob( + const_cast(aparam_.data()), + {1, lmp_list.inum, + static_cast(aparam_.size()) / lmp_list.inum}, + options) + .to(device); + } + c10::Dict outputs = + (do_message_passing == 1 && nghost > 0) + ? module + .run_method("forward_lower", coord_wrapped_Tensor, atype_Tensor, + spin_wrapped_Tensor, firstneigh_tensor, + mapping_tensor, fparam_tensor, aparam_tensor, + do_atom_virial_tensor, comm_dict) + .toGenericDict() + : module + .run_method("forward_lower", coord_wrapped_Tensor, atype_Tensor, + spin_wrapped_Tensor, firstneigh_tensor, + mapping_tensor, fparam_tensor, aparam_tensor, + do_atom_virial_tensor) + .toGenericDict(); + c10::IValue energy_ = outputs.at("energy"); + c10::IValue force_ = outputs.at("extended_force"); + c10::IValue force_mag_ = outputs.at("extended_force_mag"); + // spin model not suported yet + // c10::IValue virial_ = outputs.at("virial"); + torch::Tensor flat_energy_ = energy_.toTensor().view({-1}); + torch::Tensor cpu_energy_ = flat_energy_.to(torch::kCPU); + ener.assign(cpu_energy_.data_ptr(), + cpu_energy_.data_ptr() + cpu_energy_.numel()); + torch::Tensor flat_force_ = force_.toTensor().view({-1}).to(floatType); + torch::Tensor cpu_force_ = flat_force_.to(torch::kCPU); + dforce.assign(cpu_force_.data_ptr(), + cpu_force_.data_ptr() + cpu_force_.numel()); + torch::Tensor flat_force_mag_ = + force_mag_.toTensor().view({-1}).to(floatType); + torch::Tensor cpu_force_mag_ = flat_force_mag_.to(torch::kCPU); + dforce_mag.assign( + cpu_force_mag_.data_ptr(), + cpu_force_mag_.data_ptr() + cpu_force_mag_.numel()); + // spin model not suported yet + // torch::Tensor flat_virial_ = virial_.toTensor().view({-1}).to(floatType); + // torch::Tensor cpu_virial_ = flat_virial_.to(torch::kCPU); + // virial.assign(cpu_virial_.data_ptr(), + // cpu_virial_.data_ptr() + cpu_virial_.numel()); + + // bkw map + force.resize(static_cast(nframes) * fwd_map.size() * 3); + force_mag.resize(static_cast(nframes) * fwd_map.size() * 3); + select_map(force, dforce, bkw_map, 3, nframes, fwd_map.size(), + nall_real); + select_map(force_mag, dforce_mag, bkw_map, 3, nframes, + fwd_map.size(), nall_real); + if (atomic) { + // spin model not suported yet + // c10::IValue atom_virial_ = outputs.at("extended_virial"); + c10::IValue atom_energy_ = outputs.at("atom_energy"); + torch::Tensor flat_atom_energy_ = + atom_energy_.toTensor().view({-1}).to(floatType); + torch::Tensor cpu_atom_energy_ = flat_atom_energy_.to(torch::kCPU); + datom_energy.resize(nall_real, + 0.0); // resize to nall to be consistenet with TF. + datom_energy.assign( + cpu_atom_energy_.data_ptr(), + cpu_atom_energy_.data_ptr() + cpu_atom_energy_.numel()); + // spin model not suported yet + // torch::Tensor flat_atom_virial_ = + // atom_virial_.toTensor().view({-1}).to(floatType); + // torch::Tensor cpu_atom_virial_ = flat_atom_virial_.to(torch::kCPU); + // datom_virial.assign( + // cpu_atom_virial_.data_ptr(), + // cpu_atom_virial_.data_ptr() + cpu_atom_virial_.numel()); + atom_energy.resize(static_cast(nframes) * fwd_map.size()); + // atom_virial.resize(static_cast(nframes) * fwd_map.size() * 9); + select_map(atom_energy, datom_energy, bkw_map, 1, nframes, + fwd_map.size(), nall_real); + // select_map(atom_virial, datom_virial, bkw_map, 9, nframes, + // fwd_map.size(), nall_real); + } +} +template void DeepPotPT::compute>( + std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); +template void DeepPotPT::compute>( + std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + template void DeepPotPT::compute(ENERGYVTYPE& ener, std::vector& force, @@ -409,6 +636,147 @@ template void DeepPotPT::compute>( std::vector& atom_energy, std::vector& atom_virial, const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); +template void DeepPotPT::compute>( + std::vector& ener, + std::vector& force, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + +template +void DeepPotPT::compute(ENERGYVTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + torch::Device device(torch::kCUDA, gpu_id); + if (!gpu_enabled) { + device = torch::Device(torch::kCPU); + } + std::vector coord_wrapped = coord; + std::vector spin_wrapped = spin; + int natoms = atype.size(); + auto options = torch::TensorOptions().dtype(torch::kFloat64); + torch::ScalarType floatType = torch::kFloat64; + if (std::is_same_v) { + options = torch::TensorOptions().dtype(torch::kFloat32); + floatType = torch::kFloat32; + } + auto int_options = torch::TensorOptions().dtype(torch::kInt64); + int nframes = 1; + std::vector inputs; + at::Tensor coord_wrapped_Tensor = + torch::from_blob(coord_wrapped.data(), {1, natoms, 3}, options) + .to(device); + inputs.push_back(coord_wrapped_Tensor); + std::vector atype_64(atype.begin(), atype.end()); + at::Tensor atype_Tensor = + torch::from_blob(atype_64.data(), {1, natoms}, int_options).to(device); + inputs.push_back(atype_Tensor); + at::Tensor spin_wrapped_Tensor = + torch::from_blob(spin_wrapped.data(), {1, natoms, 3}, options).to(device); + inputs.push_back(spin_wrapped_Tensor); + c10::optional box_Tensor; + if (!box.empty()) { + box_Tensor = + torch::from_blob(const_cast(box.data()), {1, 9}, options) + .to(device); + } + inputs.push_back(box_Tensor); + c10::optional fparam_tensor; + if (!fparam.empty()) { + fparam_tensor = + torch::from_blob(const_cast(fparam.data()), + {1, static_cast(fparam.size())}, options) + .to(device); + } + inputs.push_back(fparam_tensor); + c10::optional aparam_tensor; + if (!aparam.empty()) { + aparam_tensor = + torch::from_blob( + const_cast(aparam.data()), + {1, natoms, static_cast(aparam.size()) / natoms}, + options) + .to(device); + } + inputs.push_back(aparam_tensor); + bool do_atom_virial_tensor = atomic; + inputs.push_back(do_atom_virial_tensor); + c10::Dict outputs = + module.forward(inputs).toGenericDict(); + c10::IValue energy_ = outputs.at("energy"); + c10::IValue force_ = outputs.at("force"); + c10::IValue force_mag_ = outputs.at("force_mag"); + // spin model not suported yet + // c10::IValue virial_ = outputs.at("virial"); + torch::Tensor flat_energy_ = energy_.toTensor().view({-1}); + torch::Tensor cpu_energy_ = flat_energy_.to(torch::kCPU); + ener.assign(cpu_energy_.data_ptr(), + cpu_energy_.data_ptr() + cpu_energy_.numel()); + torch::Tensor flat_force_ = force_.toTensor().view({-1}).to(floatType); + torch::Tensor cpu_force_ = flat_force_.to(torch::kCPU); + force.assign(cpu_force_.data_ptr(), + cpu_force_.data_ptr() + cpu_force_.numel()); + torch::Tensor flat_force_mag_ = + force_mag_.toTensor().view({-1}).to(floatType); + torch::Tensor cpu_force_mag_ = flat_force_mag_.to(torch::kCPU); + force_mag.assign( + cpu_force_mag_.data_ptr(), + cpu_force_mag_.data_ptr() + cpu_force_mag_.numel()); + // spin model not suported yet + // torch::Tensor flat_virial_ = virial_.toTensor().view({-1}).to(floatType); + // torch::Tensor cpu_virial_ = flat_virial_.to(torch::kCPU); + // virial.assign(cpu_virial_.data_ptr(), + // cpu_virial_.data_ptr() + cpu_virial_.numel()); + if (atomic) { + // c10::IValue atom_virial_ = outputs.at("atom_virial"); + c10::IValue atom_energy_ = outputs.at("atom_energy"); + torch::Tensor flat_atom_energy_ = + atom_energy_.toTensor().view({-1}).to(floatType); + torch::Tensor cpu_atom_energy_ = flat_atom_energy_.to(torch::kCPU); + atom_energy.assign( + cpu_atom_energy_.data_ptr(), + cpu_atom_energy_.data_ptr() + cpu_atom_energy_.numel()); + // torch::Tensor flat_atom_virial_ = + // atom_virial_.toTensor().view({-1}).to(floatType); + // torch::Tensor cpu_atom_virial_ = flat_atom_virial_.to(torch::kCPU); + // atom_virial.assign( + // cpu_atom_virial_.data_ptr(), + // cpu_atom_virial_.data_ptr() + cpu_atom_virial_.numel()); + } +} + +template void DeepPotPT::compute>( + std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, const std::vector& atype, const std::vector& box, const std::vector& fparam, @@ -417,10 +785,12 @@ template void DeepPotPT::compute>( template void DeepPotPT::compute>( std::vector& ener, std::vector& force, + std::vector& force_mag, std::vector& virial, std::vector& atom_energy, std::vector& atom_virial, const std::vector& coord, + const std::vector& spin, const std::vector& atype, const std::vector& box, const std::vector& fparam, @@ -467,6 +837,42 @@ void DeepPotPT::computew(std::vector& ener, fparam, aparam, atomic); }); } +void DeepPotPT::computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + translate_error([&] { + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, + spin, atype, box, fparam, aparam, atomic); + }); +} +void DeepPotPT::computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + translate_error([&] { + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, + spin, atype, box, fparam, aparam, atomic); + }); +} void DeepPotPT::computew(std::vector& ener, std::vector& force, std::vector& virial, @@ -505,6 +911,48 @@ void DeepPotPT::computew(std::vector& ener, nghost, inlist, ago, fparam, aparam, atomic); }); } +void DeepPotPT::computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + translate_error([&] { + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, + spin, atype, box, nghost, inlist, ago, fparam, aparam, atomic); + }); +} +void DeepPotPT::computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + translate_error([&] { + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, + spin, atype, box, nghost, inlist, ago, fparam, aparam, atomic); + }); +} void DeepPotPT::computew_mixed_type(std::vector& ener, std::vector& force, std::vector& virial, From 31bafb117bbc7d8de8538393b302c715d4e3a6e8 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Mon, 23 Sep 2024 00:02:07 +0800 Subject: [PATCH 04/94] rm extend from pair-deepmd --- source/api_cc/src/DeepPotTF.cc | 2 +- source/lmp/pair_deepmd.cpp | 166 --------------------------------- source/lmp/pair_deepmd.h | 26 ------ 3 files changed, 1 insertion(+), 193 deletions(-) diff --git a/source/api_cc/src/DeepPotTF.cc b/source/api_cc/src/DeepPotTF.cc index f5f6e28c88..92773da2b4 100644 --- a/source/api_cc/src/DeepPotTF.cc +++ b/source/api_cc/src/DeepPotTF.cc @@ -847,7 +847,7 @@ void DeepPotTF::compute(ENERGYVTYPE& dener, extend(extend_inum, extend_ilist, extend_numneigh, extend_neigh, extend_firstneigh, extend_dcoord, extend_dtype, extend_nghost, new_idx_map, old_idx_map, lmp_list, dcoord, dtype, nghost, dspin_, - numb_types, numb_types_spin, virtual_len); + numb_types, numb_types_spin, virtual_len, spin_norm); // extend_lmp_list = InputNlist(extend_inum, &extend_ilist[0], // &extend_numneigh[0], &extend_firstneigh[0]); deepmd_compat::InputNlist extend_lmp_list(extend_inum, &extend_ilist[0], diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index 634be3eff7..a0dc4faae7 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -1465,169 +1465,3 @@ void *PairDeepMD::extract(const char *str, int &dim) { } return NULL; } - -void PairDeepMD::extend(int &extend_inum, - std::vector &extend_ilist, - std::vector &extend_numneigh, - std::vector> &extend_neigh, - std::vector &extend_firstneigh, - std::vector &extend_dcoord, - std::vector &extend_atype, - int &extend_nghost, - std::map &new_idx_map, - std::map &old_idx_map, - const deepmd_compat::InputNlist &lmp_list, - const std::vector &dcoord, - const std::vector &atype, - const int nghost, - const std::vector &spin, - const int numb_types, - const int numb_types_spin, - const std::vector &virtual_len) { - extend_ilist.clear(); - extend_numneigh.clear(); - extend_neigh.clear(); - extend_firstneigh.clear(); - extend_dcoord.clear(); - extend_atype.clear(); - - int nall = dcoord.size() / 3; - int nloc = nall - nghost; - assert(nloc == lmp_list.inum); - - // record numb_types_real and nloc_virt - int numb_types_real = numb_types - numb_types_spin; - std::map loc_type_count; - std::map::iterator iter = loc_type_count.begin(); - for (int i = 0; i < nloc; i++) { - iter = loc_type_count.find(atype[i]); - if (iter != loc_type_count.end()) { - iter->second += 1; - } else { - loc_type_count.insert(pair(atype[i], 1)); - } - } - assert(numb_types_real - 1 == loc_type_count.rbegin()->first); - int nloc_virt = 0; - for (int i = 0; i < numb_types_spin; i++) { - nloc_virt += loc_type_count[i]; - } - - // record nghost_virt - std::map ghost_type_count; - for (int i = nloc; i < nall; i++) { - iter = ghost_type_count.find(atype[i]); - if (iter != ghost_type_count.end()) { - iter->second += 1; - } else { - ghost_type_count.insert(pair(atype[i], 1)); - } - } - int nghost_virt = 0; - for (int i = 0; i < numb_types_spin; i++) { - nghost_virt += ghost_type_count[i]; - } - - // for extended system, search new index by old index, and vice versa - extend_nghost = nghost + nghost_virt; - int extend_nloc = nloc + nloc_virt; - int extend_nall = extend_nloc + extend_nghost; - std::map cum_loc_type_count; - std::map cum_ghost_type_count; - cum_sum(cum_loc_type_count, loc_type_count); - cum_sum(cum_ghost_type_count, ghost_type_count); - std::vector loc_type_reset(numb_types_real, 0); - std::vector ghost_type_reset(numb_types_real, 0); - - new_idx_map.clear(); - old_idx_map.clear(); - for (int ii = 0; ii < nloc; ii++) { - int new_idx = cum_loc_type_count[atype[ii]] + loc_type_reset[atype[ii]]; - new_idx_map[ii] = new_idx; - old_idx_map[new_idx] = ii; - loc_type_reset[atype[ii]]++; - } - for (int ii = nloc; ii < nall; ii++) { - int new_idx = cum_ghost_type_count[atype[ii]] + - ghost_type_reset[atype[ii]] + extend_nloc; - new_idx_map[ii] = new_idx; - old_idx_map[new_idx] = ii; - ghost_type_reset[atype[ii]]++; - } - - // extend lmp_list - extend_inum = extend_nloc; - - extend_ilist.resize(extend_nloc); - for (int ii = 0; ii < extend_nloc; ii++) { - extend_ilist[ii] = ii; - } - - extend_neigh.resize(extend_nloc); - for (int ii = 0; ii < nloc; ii++) { - int jnum = lmp_list.numneigh[old_idx_map[ii]]; - const int *jlist = lmp_list.firstneigh[old_idx_map[ii]]; - if (atype[old_idx_map[ii]] < numb_types_spin) { - extend_neigh[ii].push_back(ii + nloc); - } - for (int jj = 0; jj < jnum; jj++) { - int new_idx = new_idx_map[jlist[jj]]; - extend_neigh[ii].push_back(new_idx); - if (atype[jlist[jj]] < numb_types_spin && jlist[jj] < nloc) { - extend_neigh[ii].push_back(new_idx + nloc); - } else if (atype[jlist[jj]] < numb_types_spin && jlist[jj] < nall) { - extend_neigh[ii].push_back(new_idx + nghost); - } - } - } - for (int ii = nloc; ii < extend_nloc; ii++) { - extend_neigh[ii].assign(extend_neigh[ii - nloc].begin(), - extend_neigh[ii - nloc].end()); - std::vector::iterator it = - find(extend_neigh[ii].begin(), extend_neigh[ii].end(), ii); - *it = ii - nloc; - } - - extend_firstneigh.resize(extend_nloc); - extend_numneigh.resize(extend_nloc); - for (int ii = 0; ii < extend_nloc; ii++) { - extend_firstneigh[ii] = &extend_neigh[ii][0]; - extend_numneigh[ii] = extend_neigh[ii].size(); - } - - // extend coord - extend_dcoord.resize(static_cast(extend_nall) * 3); - for (int ii = 0; ii < nloc; ii++) { - for (int jj = 0; jj < 3; jj++) { - extend_dcoord[new_idx_map[ii] * 3 + jj] = dcoord[ii * 3 + jj]; - if (atype[ii] < numb_types_spin) { - double temp_dcoord = - dcoord[ii * 3 + jj] + spin[ii * 3 + jj] * virtual_len[atype[ii]]; - extend_dcoord[(new_idx_map[ii] + nloc) * 3 + jj] = temp_dcoord; - } - } - } - for (int ii = nloc; ii < nall; ii++) { - for (int jj = 0; jj < 3; jj++) { - extend_dcoord[new_idx_map[ii] * 3 + jj] = dcoord[ii * 3 + jj]; - if (atype[ii] < numb_types_spin) { - double temp_dcoord = - dcoord[ii * 3 + jj] + spin[ii * 3 + jj] * virtual_len[atype[ii]]; - extend_dcoord[(new_idx_map[ii] + nghost) * 3 + jj] = temp_dcoord; - } - } - } - - // extend atype - extend_atype.resize(extend_nall); - for (int ii = 0; ii < nall; ii++) { - extend_atype[new_idx_map[ii]] = atype[ii]; - if (atype[ii] < numb_types_spin) { - if (ii < nloc) { - extend_atype[new_idx_map[ii] + nloc] = atype[ii] + numb_types_real; - } else { - extend_atype[new_idx_map[ii] + nghost] = atype[ii] + numb_types_real; - } - } - } -} diff --git a/source/lmp/pair_deepmd.h b/source/lmp/pair_deepmd.h index 3b42b0f7de..54830260a2 100644 --- a/source/lmp/pair_deepmd.h +++ b/source/lmp/pair_deepmd.h @@ -55,24 +55,6 @@ class PairDeepMD : public Pair { void unpack_reverse_comm(int, int *, double *) override; void print_summary(const std::string pre) const; int get_node_rank(); - void extend(int &extend_inum, - std::vector &extend_ilist, - std::vector &extend_numneigh, - std::vector > &extend_neigh, - std::vector &extend_firstneigh, - std::vector &extend_coord, - std::vector &extend_atype, - int &extend_nghost, - std::map &new_idx_map, - std::map &old_idx_map, - const deepmd_compat::InputNlist &lmp_list, - const std::vector &coord, - const std::vector &atype, - const int nghost, - const std::vector &spin, - const int numb_types, - const int numb_types_spin, - const std::vector &virtual_len); void cum_sum(std::map &, std::map &); std::string get_file_content(const std::string &model); @@ -109,14 +91,6 @@ class PairDeepMD : public Pair { bool is_restart; std::vector virtual_len; std::vector spin_norm; - int extend_inum; - std::vector extend_ilist; - std::vector extend_numneigh; - std::vector > extend_neigh; - std::vector extend_firstneigh; - std::vector extend_dcoord; - std::vector extend_dtype; - int extend_nghost; // for spin systems, search new index of atoms by their old index std::map new_idx_map; std::map old_idx_map; From 15150f68b53e72162c06b28c092900d61abc8897 Mon Sep 17 00:00:00 2001 From: hztttt <940755193@qq.com> Date: Mon, 23 Sep 2024 13:38:23 +0800 Subject: [PATCH 05/94] fix tf interface for spin --- source/api_cc/include/DeepPotTF.h | 24 +++++--- source/api_cc/src/DeepPotTF.cc | 97 +++++++++++++++++++++++++------ 2 files changed, 93 insertions(+), 28 deletions(-) diff --git a/source/api_cc/include/DeepPotTF.h b/source/api_cc/include/DeepPotTF.h index dd8b10b375..dd42a2ae3b 100644 --- a/source/api_cc/include/DeepPotTF.h +++ b/source/api_cc/include/DeepPotTF.h @@ -335,25 +335,28 @@ class DeepPotTF : public DeepPotBase { const std::vector& fparam, const std::vector& aparam, const bool atomic); + + template void extend(int& extend_inum, std::vector& extend_ilist, std::vector& extend_numneigh, - std::vector>& extend_neigh, + std::vector>& extend_neigh, std::vector& extend_firstneigh, - std::vector& extend_dcoord, + std::vector& extend_dcoord, std::vector& extend_atype, int& extend_nghost, std::map& new_idx_map, std::map& old_idx_map, const InputNlist& lmp_list, - const std::vector& dcoord, + const std::vector& dcoord, const std::vector& atype, const int nghost, - const std::vector& spin, + const std::vector& spin, const int numb_types, const int numb_types_spin, - const std::vector& virtual_len, - const std::vector& spin_norm;); + const std::vector& virtual_len, + const std::vector& spin_norm); + void cum_sum(std::map &, std::map &); private: tensorflow::Session* session; @@ -362,6 +365,9 @@ class DeepPotTF : public DeepPotBase { bool inited; template VT get_scalar(const std::string& name) const; + template + void get_vector(std::vector& vec, const std::string& name) const; + double rcut; int dtype; double cell_size; @@ -369,14 +375,14 @@ class DeepPotTF : public DeepPotBase { std::string model_version; int ntypes; int ntypes_spin; - std::vector virtual_len; - std::vector spin_norm; + // std::vector virtual_len; + // std::vector spin_norm; int extend_inum; std::vector extend_ilist; std::vector extend_numneigh; std::vector> extend_neigh; std::vector extend_firstneigh; - std::vector extend_dcoord; + // std::vector extend_dcoord; std::vector extend_dtype; int extend_nghost; // for spin systems, search new index of atoms by their old index diff --git a/source/api_cc/src/DeepPotTF.cc b/source/api_cc/src/DeepPotTF.cc index 92773da2b4..271a33d8d1 100644 --- a/source/api_cc/src/DeepPotTF.cc +++ b/source/api_cc/src/DeepPotTF.cc @@ -477,8 +477,6 @@ void DeepPotTF::init(const std::string& model, ntypes = get_scalar("descrpt_attr/ntypes"); try { ntypes_spin = get_scalar("spin_attr/ntypes_spin"); - get_vector(virtual_len, "spin_attr/virtual_len"); - get_vector(spin_norm, "spin_attr/spin_norm"); } catch (const deepmd::deepmd_exception&) { ntypes_spin = 0; } @@ -510,6 +508,12 @@ VT DeepPotTF::get_scalar(const std::string& name) const { return session_get_scalar(session, name); } +template +void DeepPotTF::get_vector(std::vector &vec, + const std::string &name) const { + session_get_vector(vec, session, name); +} + template void DeepPotTF::validate_fparam_aparam( const int& nframes, @@ -844,13 +848,18 @@ void DeepPotTF::compute(ENERGYVTYPE& dener, int nframes = nall > 0 ? (dcoord_.size() / nall / 3) : 1; int nloc = nall - nghost; + std::vector virtual_len; + std::vector spin_norm; + std::vector extend_dcoord; + get_vector(virtual_len, "spin_attr/virtual_len"); + get_vector(spin_norm, "spin_attr/spin_norm"); extend(extend_inum, extend_ilist, extend_numneigh, extend_neigh, extend_firstneigh, extend_dcoord, extend_dtype, extend_nghost, - new_idx_map, old_idx_map, lmp_list, dcoord, dtype, nghost, dspin_, - numb_types, numb_types_spin, virtual_len, spin_norm); + new_idx_map, old_idx_map, lmp_list, dcoord_, datype_, nghost, dspin_, + ntypes, ntypes_spin, virtual_len, spin_norm); // extend_lmp_list = InputNlist(extend_inum, &extend_ilist[0], // &extend_numneigh[0], &extend_firstneigh[0]); - deepmd_compat::InputNlist extend_lmp_list(extend_inum, &extend_ilist[0], + InputNlist extend_lmp_list(extend_inum, &extend_ilist[0], &extend_numneigh[0], &extend_firstneigh[0]); std::vector fparam; @@ -907,6 +916,7 @@ void DeepPotTF::compute(ENERGYVTYPE& dener, } // bkw map + std::vector dforce_tmp; dforce_tmp.resize(static_cast(nframes) * fwd_map.size() * 3); datom_energy_.resize(static_cast(nframes) * fwd_map.size()); datom_virial_.resize(static_cast(nframes) * fwd_map.size() * 9); @@ -922,13 +932,13 @@ void DeepPotTF::compute(ENERGYVTYPE& dener, for (int ii = 0; ii < nall; ++ii) { for (int dd = 0; dd < 3; ++dd) { int new_idx = new_idx_map[ii]; - dforce_[ii][dd] = dforce_tmp[3 * new_idx + dd]; - if (datype[ii] < numb_types_spin && ii < nlocal) { - dforce_mag_[ii][dd] = dforce_tmp[3 * (new_idx + nlocal) + dd]; - } else if (datype[ii] < numb_types_spin) { - dforce_mag_[ii][dd] = dforce_tmp[3 * (new_idx + nghost) + dd]; + dforce_[3*ii + dd] = dforce_tmp[3 * new_idx + dd]; + if (datype[ii] < ntypes_spin && ii < nloc) { + dforce_mag_[3*ii + dd] = dforce_tmp[3 * (new_idx + nloc) + dd]; + } else if (datype[ii] < ntypes_spin) { + dforce_mag_[3*ii + dd] = dforce_tmp[3 * (new_idx + nghost) + dd]; } else { - dforce_mag_[ii][dd] = 0.0; + dforce_mag_[3*ii + dd] = 0.0; } } } @@ -1251,25 +1261,34 @@ void DeepPotTF::computew_mixed_type(std::vector& ener, compute_mixed_type(ener, force, virial, atom_energy, atom_virial, nframes, coord, atype, box, fparam, aparam, atomic); } + +void DeepPotTF::cum_sum(std::map &sum, std::map &vec) { + sum[0] = 0; + for (int ii = 1; ii < vec.size(); ++ii) { + sum[ii] = sum[ii - 1] + vec[ii - 1]; + } +} + +template void DeepPotTF::extend(int& extend_inum, std::vector& extend_ilist, std::vector& extend_numneigh, - std::vector>& extend_neigh, + std::vector>& extend_neigh, std::vector& extend_firstneigh, - std::vector& extend_dcoord, + std::vector& extend_dcoord, std::vector& extend_atype, int& extend_nghost, std::map& new_idx_map, std::map& old_idx_map, const InputNlist& lmp_list, - const std::vector& dcoord, + const std::vector& dcoord, const std::vector& atype, const int nghost, - const std::vector& spin, + const std::vector& spin, const int numb_types, const int numb_types_spin, - const std::vector& virtual_len, - const std::vector& spin_norm) { + const std::vector& virtual_len, + const std::vector& spin_norm) { extend_ilist.clear(); extend_numneigh.clear(); extend_neigh.clear(); @@ -1290,7 +1309,7 @@ void DeepPotTF::extend(int& extend_inum, if (iter != loc_type_count.end()) { iter->second += 1; } else { - loc_type_count.insert(pair(atype[i], 1)); + loc_type_count.insert(std::pair(atype[i], 1)); } } assert(numb_types_real - 1 == loc_type_count.rbegin()->first); @@ -1306,7 +1325,7 @@ void DeepPotTF::extend(int& extend_inum, if (iter != ghost_type_count.end()) { iter->second += 1; } else { - ghost_type_count.insert(pair(atype[i], 1)); + ghost_type_count.insert(std::pair(atype[i], 1)); } } int nghost_virt = 0; @@ -1419,4 +1438,44 @@ void DeepPotTF::extend(int& extend_inum, } } } + +template void DeepPotTF::extend(int& extend_inum, + std::vector& extend_ilist, + std::vector& extend_numneigh, + std::vector>& extend_neigh, + std::vector& extend_firstneigh, + std::vector& extend_dcoord, + std::vector& extend_atype, + int& extend_nghost, + std::map& new_idx_map, + std::map& old_idx_map, + const InputNlist& lmp_list, + const std::vector& dcoord, + const std::vector& atype, + const int nghost, + const std::vector& spin, + const int numb_types, + const int numb_types_spin, + const std::vector& virtual_len, + const std::vector& spin_norm); + +template void DeepPotTF::extend(int& extend_inum, + std::vector& extend_ilist, + std::vector& extend_numneigh, + std::vector>& extend_neigh, + std::vector& extend_firstneigh, + std::vector& extend_dcoord, + std::vector& extend_atype, + int& extend_nghost, + std::map& new_idx_map, + std::map& old_idx_map, + const InputNlist& lmp_list, + const std::vector& dcoord, + const std::vector& atype, + const int nghost, + const std::vector& spin, + const int numb_types, + const int numb_types_spin, + const std::vector& virtual_len, + const std::vector& spin_norm); #endif From bdfe205faa019122a275d7e3515db76fe5019b85 Mon Sep 17 00:00:00 2001 From: hztttt <940755193@qq.com> Date: Mon, 23 Sep 2024 16:33:31 +0800 Subject: [PATCH 06/94] fix interface for multi model --- source/api_c/include/c_api.h | 4 +- source/api_c/src/c_api.cc | 12 ++- source/api_cc/include/DeepPot.h | 31 ++++++++ source/api_cc/src/DeepPot.cc | 125 ++++++++++++++++++++++++++++++++ 4 files changed, 167 insertions(+), 5 deletions(-) diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h index 9d2e732d6e..f62f438304 100644 --- a/source/api_c/include/c_api.h +++ b/source/api_c/include/c_api.h @@ -506,7 +506,7 @@ extern void DP_DeepPotComputeNListf2SP(DP_DeepPot* dp, float* force_mag, float* virial, float* atomic_energy, - float* atomic_virial) + float* atomic_virial); /** * @brief Evaluate the energy, force and virial by using a DP with the mixed @@ -1001,7 +1001,7 @@ void DP_DeepPotModelDeviComputeNListf2SP(DP_DeepPotModelDevi* dp, float* force_mag, float* virial, float* atomic_energy, - float* atomic_virial) + float* atomic_virial); /** * @brief Get the type map of a DP model deviation. diff --git a/source/api_c/src/c_api.cc b/source/api_c/src/c_api.cc index e919833560..3241c3e63e 100644 --- a/source/api_c/src/c_api.cc +++ b/source/api_c/src/c_api.cc @@ -800,9 +800,15 @@ void DP_DeepPotModelDeviComputeNList_variant_sp(DP_DeepPotModelDevi* dp, // different from DeepPot std::vector e; std::vector> f, fm, v, ae, av; - DP_REQUIRES_OK( - dp, dp->dp.compute(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, - nghost, nlist->nl, ago, fparam_, aparam_)); + if (atomic_energy || atomic_virial) { + DP_REQUIRES_OK( + dp, dp->dp.compute(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, nghost, + nlist->nl, ago, fparam_, aparam_)); + } else { + DP_REQUIRES_OK( + dp, dp->dp.compute(e, f, fm, v, coord_, spin_, atype_, cell_, + nghost, nlist->nl, ago, fparam_, aparam_)); + } // 2D vector to 2D array, flatten first if (energy) { std::copy(e.begin(), e.end(), energy); diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h index bd090a7b08..d906546ee4 100644 --- a/source/api_cc/include/DeepPot.h +++ b/source/api_cc/include/DeepPot.h @@ -824,6 +824,20 @@ class DeepPotModelDevi { const int& ago, const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); + template + void compute(std::vector& all_ener, + std::vector >& all_force, + std::vector >& all_force_mag, + std::vector >& all_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using these DP models. @@ -864,6 +878,23 @@ class DeepPotModelDevi { const int& ago, const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); + + template + void compute(std::vector& all_ener, + std::vector >& all_force, + std::vector >& all_force_mag, + std::vector >& all_virial, + std::vector >& all_atom_energy, + std::vector >& all_atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); /** * @brief Get the cutoff radius. * @return The cutoff radius. diff --git a/source/api_cc/src/DeepPot.cc b/source/api_cc/src/DeepPot.cc index 52085748fa..284ef784f5 100644 --- a/source/api_cc/src/DeepPot.cc +++ b/source/api_cc/src/DeepPot.cc @@ -951,6 +951,64 @@ template void DeepPotModelDevi::compute( const std::vector& fparam, const std::vector& aparam); +template +void DeepPotModelDevi::compute(std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_) { + if (numb_models == 0) { + return; + } + all_energy.resize(numb_models); + all_force.resize(numb_models); + all_force_mag.resize(numb_models); + all_virial.resize(numb_models); + for (unsigned ii = 0; ii < numb_models; ++ii) { + dps[ii].compute(all_energy[ii], all_force[ii], all_force_mag[ii], all_virial[ii], dcoord_, dspin_, + datype_, dbox, nghost, lmp_list, ago, fparam, aparam_); + } +} + +template void DeepPotModelDevi::compute( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepPotModelDevi::compute( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam); + + template void DeepPotModelDevi::compute( std::vector& all_energy, @@ -1011,6 +1069,73 @@ template void DeepPotModelDevi::compute( const std::vector& fparam, const std::vector& aparam); +template +void DeepPotModelDevi::compute( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_) { + if (numb_models == 0) { + return; + } + all_energy.resize(numb_models); + all_force.resize(numb_models); + all_force_mag.resize(numb_models); + all_virial.resize(numb_models); + all_atom_energy.resize(numb_models); + all_atom_virial.resize(numb_models); + for (unsigned ii = 0; ii < numb_models; ++ii) { + dps[ii].compute(all_energy[ii], all_force[ii], all_force_mag[ii], all_virial[ii], + all_atom_energy[ii], all_atom_virial[ii], dcoord_, dspin_, datype_, + dbox, nghost, lmp_list, ago, fparam, aparam_); + } +} + +template void DeepPotModelDevi::compute( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepPotModelDevi::compute( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam); + template void DeepPotModelDevi::compute_avg(VALUETYPE& dener, const std::vector& all_energy) { From be59313071f1e0d7fad2fb4fb7051c3dcbe156b1 Mon Sep 17 00:00:00 2001 From: hztttt <940755193@qq.com> Date: Wed, 25 Sep 2024 11:58:39 +0800 Subject: [PATCH 07/94] support spin_norm & virtual_len in model graph and fix bug --- deepmd/tf/entrypoints/freeze.py | 4 ++++ source/lmp/pair_deepmd.cpp | 2 +- 2 files changed, 5 insertions(+), 1 deletion(-) diff --git a/deepmd/tf/entrypoints/freeze.py b/deepmd/tf/entrypoints/freeze.py index 787d26e9a4..6ca45773b5 100755 --- a/deepmd/tf/entrypoints/freeze.py +++ b/deepmd/tf/entrypoints/freeze.py @@ -124,6 +124,8 @@ def _make_node_names( "o_atom_energy", "o_atom_virial", "spin_attr/ntypes_spin", + "spin_attr/virtual_len", + "spin_attr/spin_norm", "fitting_attr/dfparam", "fitting_attr/daparam", "fitting_attr/aparam_nall", @@ -259,6 +261,8 @@ def freeze_graph( "train_attr/min_nbor_dist", "fitting_attr/aparam_nall", "spin_attr/ntypes_spin", + "spin_attr/virtual_len", + "spin_attr/spin_norm" ] different_set = set(output_node) - set(input_node) if different_set: diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index a0dc4faae7..0ff3a869a2 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -675,7 +675,7 @@ void PairDeepMD::compute(int eflag, int vflag) { if (!(eflag_atom || cvflag_atom)) { try { deep_pot_model_devi.compute(all_energy, all_force, all_force_mag, - all_virial, dcoord, dtype, dbox, dspin, + all_virial, dcoord, dspin, dtype, dbox, nghost, lmp_list, ago, fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); From ec7c16b0ab90b8e138a13217402d80935ff9cc7d Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sat, 28 Sep 2024 19:45:30 +0800 Subject: [PATCH 08/94] fix pt --- source/api_cc/src/DeepPotPT.cc | 4 ++-- source/lmp/pair_deepmd.cpp | 11 +++++++---- 2 files changed, 9 insertions(+), 6 deletions(-) diff --git a/source/api_cc/src/DeepPotPT.cc b/source/api_cc/src/DeepPotPT.cc index ed6d3f9eb1..3b62a44ef5 100644 --- a/source/api_cc/src/DeepPotPT.cc +++ b/source/api_cc/src/DeepPotPT.cc @@ -507,6 +507,7 @@ template void DeepPotPT::compute>( std::vector& atom_energy, std::vector& atom_virial, const std::vector& coord, + const std::vector& spin, const std::vector& atype, const std::vector& box, const int nghost, @@ -523,6 +524,7 @@ template void DeepPotPT::compute>( std::vector& atom_energy, std::vector& atom_virial, const std::vector& coord, + const std::vector& spin, const std::vector& atype, const std::vector& box, const int nghost, @@ -636,7 +638,6 @@ template void DeepPotPT::compute>( std::vector& atom_energy, std::vector& atom_virial, const std::vector& coord, - const std::vector& spin, const std::vector& atype, const std::vector& box, const std::vector& fparam, @@ -649,7 +650,6 @@ template void DeepPotPT::compute>( std::vector& atom_energy, std::vector& atom_virial, const std::vector& coord, - const std::vector& spin, const std::vector& atype, const std::vector& box, const std::vector& fparam, diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index 0ff3a869a2..baafa813d8 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -579,9 +579,11 @@ void PairDeepMD::compute(int eflag, int vflag) { } } else { try { - deep_pot.compute(dener, dforce, dforce_mag, dvirial, dcoord, dspin, - dtype, dbox, nghost, lmp_list, ago, fparam, - daparam); + const vector &dcoord_const = dcoord; + const vector &dspin_const = dspin; + deep_pot.compute(dener, dforce, dforce_mag, dvirial, dcoord_const, + dspin_const, dtype, dbox, nghost, lmp_list, ago, + fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } @@ -601,6 +603,7 @@ void PairDeepMD::compute(int eflag, int vflag) { } } else { try { + std::cout << "calculate atomic energy" << std::endl; deep_pot.compute(dener, dforce, dforce_mag, dvirial, deatom, dvatom, dcoord, dspin, dtype, dbox, nghost, lmp_list, ago, fparam, daparam); @@ -675,7 +678,7 @@ void PairDeepMD::compute(int eflag, int vflag) { if (!(eflag_atom || cvflag_atom)) { try { deep_pot_model_devi.compute(all_energy, all_force, all_force_mag, - all_virial, dcoord, dspin, dtype, dbox, + all_virial, dcoord, dspin, dtype, dbox, nghost, lmp_list, ago, fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); From 6524e5e5549b06c36e3006fe086a1fa3fcbc3f42 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sat, 28 Sep 2024 19:46:56 +0800 Subject: [PATCH 09/94] Update pair_deepmd.cpp --- source/lmp/pair_deepmd.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index baafa813d8..d3971691a2 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -603,7 +603,6 @@ void PairDeepMD::compute(int eflag, int vflag) { } } else { try { - std::cout << "calculate atomic energy" << std::endl; deep_pot.compute(dener, dforce, dforce_mag, dvirial, deatom, dvatom, dcoord, dspin, dtype, dbox, nghost, lmp_list, ago, fparam, daparam); From 2c664438eccab4dfee702f383a1563d8a2ed81f5 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Mon, 14 Oct 2024 16:51:40 +0800 Subject: [PATCH 10/94] fix tensorflow bug --- source/api_cc/src/DeepPotTF.cc | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/source/api_cc/src/DeepPotTF.cc b/source/api_cc/src/DeepPotTF.cc index 271a33d8d1..1e1f2d2039 100644 --- a/source/api_cc/src/DeepPotTF.cc +++ b/source/api_cc/src/DeepPotTF.cc @@ -857,8 +857,6 @@ void DeepPotTF::compute(ENERGYVTYPE& dener, extend_firstneigh, extend_dcoord, extend_dtype, extend_nghost, new_idx_map, old_idx_map, lmp_list, dcoord_, datype_, nghost, dspin_, ntypes, ntypes_spin, virtual_len, spin_norm); - // extend_lmp_list = InputNlist(extend_inum, &extend_ilist[0], - // &extend_numneigh[0], &extend_firstneigh[0]); InputNlist extend_lmp_list(extend_inum, &extend_ilist[0], &extend_numneigh[0], &extend_firstneigh[0]); @@ -916,23 +914,27 @@ void DeepPotTF::compute(ENERGYVTYPE& dener, } // bkw map - std::vector dforce_tmp; + std::vector dforce_tmp, datom_energy_tmp, datom_virial_tmp; dforce_tmp.resize(static_cast(nframes) * fwd_map.size() * 3); - datom_energy_.resize(static_cast(nframes) * fwd_map.size()); - datom_virial_.resize(static_cast(nframes) * fwd_map.size() * 9); + datom_energy_tmp.resize(static_cast(nframes) * fwd_map.size()); + datom_virial_tmp.resize(static_cast(nframes) * fwd_map.size() * 9); select_map(dforce_tmp, dforce, bkw_map, 3, nframes, fwd_map.size(), nall_real); - select_map(datom_energy_, datom_energy, bkw_map, 1, nframes, + select_map(datom_energy_tmp, datom_energy, bkw_map, 1, nframes, fwd_map.size(), nall_real); - select_map(datom_virial_, datom_virial, bkw_map, 9, nframes, + select_map(datom_virial_tmp, datom_virial, bkw_map, 9, nframes, fwd_map.size(), nall_real); // backward force and mag. dforce_.resize(static_cast(nframes) * nall * 3); dforce_mag_.resize(static_cast(nframes) * nall * 3); + datom_energy_.resize(static_cast(nframes) * nall); + datom_virial_.resize(static_cast(nframes) * nall * 9); for (int ii = 0; ii < nall; ++ii) { for (int dd = 0; dd < 3; ++dd) { int new_idx = new_idx_map[ii]; dforce_[3*ii + dd] = dforce_tmp[3 * new_idx + dd]; + datom_energy_[ii] = datom_energy_tmp[new_idx]; + datom_virial_[ii] = datom_virial_tmp[new_idx]; if (datype[ii] < ntypes_spin && ii < nloc) { dforce_mag_[3*ii + dd] = dforce_tmp[3 * (new_idx + nloc) + dd]; } else if (datype[ii] < ntypes_spin) { From 4f3d9d436f2f6ba11b80ef882271940daf498ed2 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Mon, 14 Oct 2024 16:59:39 +0800 Subject: [PATCH 11/94] fix mag force bug --- source/api_cc/src/DeepPotTF.cc | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/source/api_cc/src/DeepPotTF.cc b/source/api_cc/src/DeepPotTF.cc index 1e1f2d2039..4531f6a6ce 100644 --- a/source/api_cc/src/DeepPotTF.cc +++ b/source/api_cc/src/DeepPotTF.cc @@ -935,9 +935,9 @@ void DeepPotTF::compute(ENERGYVTYPE& dener, dforce_[3*ii + dd] = dforce_tmp[3 * new_idx + dd]; datom_energy_[ii] = datom_energy_tmp[new_idx]; datom_virial_[ii] = datom_virial_tmp[new_idx]; - if (datype[ii] < ntypes_spin && ii < nloc) { + if (datype_[ii] < ntypes_spin && ii < nloc) { dforce_mag_[3*ii + dd] = dforce_tmp[3 * (new_idx + nloc) + dd]; - } else if (datype[ii] < ntypes_spin) { + } else if (datype_[ii] < ntypes_spin) { dforce_mag_[3*ii + dd] = dforce_tmp[3 * (new_idx + nghost) + dd]; } else { dforce_mag_[3*ii + dd] = 0.0; From d24d7e7a4e67c4e04dce6c3a4ba32e295ef5677f Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 15 Oct 2024 16:01:42 +0000 Subject: [PATCH 12/94] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/tf/entrypoints/freeze.py | 2 +- source/api_c/include/c_api.h | 90 ++++++++++++++-------------- source/api_c/src/c_api.cc | 8 +-- source/api_cc/include/DeepPotTF.h | 2 +- source/api_cc/src/DeepPot.cc | 40 +++++++------ source/api_cc/src/DeepPotTF.cc | 99 ++++++++++++++++--------------- 6 files changed, 122 insertions(+), 119 deletions(-) diff --git a/deepmd/tf/entrypoints/freeze.py b/deepmd/tf/entrypoints/freeze.py index 6ca45773b5..71485e62b2 100755 --- a/deepmd/tf/entrypoints/freeze.py +++ b/deepmd/tf/entrypoints/freeze.py @@ -262,7 +262,7 @@ def freeze_graph( "fitting_attr/aparam_nall", "spin_attr/ntypes_spin", "spin_attr/virtual_len", - "spin_attr/spin_norm" + "spin_attr/spin_norm", ] different_set = set(output_node) - set(input_node) if different_set: diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h index f62f438304..7b00c3aa1a 100644 --- a/source/api_c/include/c_api.h +++ b/source/api_c/include/c_api.h @@ -508,45 +508,45 @@ extern void DP_DeepPotComputeNListf2SP(DP_DeepPot* dp, float* atomic_energy, float* atomic_virial); - /** - * @brief Evaluate the energy, force and virial by using a DP with the mixed - *type. (double version) - * @param[in] dp The DP to use. - * @param[in] nframes The number of frames. - * @param[in] natoms The number of atoms. - * @param[in] coord The coordinates of atoms. The array should be of size - *natoms x 3. - * @param[in] atype The atom types. The array should contain nframes x - *natoms ints. - * @param[in] box The cell of the region. The array should be of size 9. - *Pass NULL if pbc is not used. - * @param[in] fparam The frame parameters. The array can be of size nframes - *x dim_fparam. - * @param[in] aparam The atom parameters. The array can be of size nframes x - *dim_aparam. - * @param[out] energy Output energy. - * @param[out] force Output force. The array should be of size natoms x 3. - * @param[out] virial Output virial. The array should be of size 9. - * @param[out] atomic_energy Output atomic energy. The array should be of - *size natoms. - * @param[out] atomic_virial Output atomic virial. The array should be of - *size natoms x 9. - * @warning The output arrays should be allocated before calling this - *function. Pass NULL if not required. - **/ - extern void DP_DeepPotComputeMixedType(DP_DeepPot* dp, - const int nframes, - const int natoms, - const double* coord, - const int* atype, - const double* cell, - const double* fparam, - const double* aparam, - double* energy, - double* force, - double* virial, - double* atomic_energy, - double* atomic_virial); +/** + * @brief Evaluate the energy, force and virial by using a DP with the mixed + *type. (double version) + * @param[in] dp The DP to use. + * @param[in] nframes The number of frames. + * @param[in] natoms The number of atoms. + * @param[in] coord The coordinates of atoms. The array should be of size + *natoms x 3. + * @param[in] atype The atom types. The array should contain nframes x + *natoms ints. + * @param[in] box The cell of the region. The array should be of size 9. + *Pass NULL if pbc is not used. + * @param[in] fparam The frame parameters. The array can be of size nframes + *x dim_fparam. + * @param[in] aparam The atom parameters. The array can be of size nframes x + *dim_aparam. + * @param[out] energy Output energy. + * @param[out] force Output force. The array should be of size natoms x 3. + * @param[out] virial Output virial. The array should be of size 9. + * @param[out] atomic_energy Output atomic energy. The array should be of + *size natoms. + * @param[out] atomic_virial Output atomic virial. The array should be of + *size natoms x 9. + * @warning The output arrays should be allocated before calling this + *function. Pass NULL if not required. + **/ +extern void DP_DeepPotComputeMixedType(DP_DeepPot* dp, + const int nframes, + const int natoms, + const double* coord, + const int* atype, + const double* cell, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* virial, + double* atomic_energy, + double* atomic_virial); /** * @brief Evaluate the energy, force and virial by using a DP with the mixed *type. (float version) @@ -1003,12 +1003,12 @@ void DP_DeepPotModelDeviComputeNListf2SP(DP_DeepPotModelDevi* dp, float* atomic_energy, float* atomic_virial); - /** - * @brief Get the type map of a DP model deviation. - * @param[in] dp The DP model deviation to use. - * @return The cutoff radius. - */ - double DP_DeepPotModelDeviGetCutoff(DP_DeepPotModelDevi* dp); +/** + * @brief Get the type map of a DP model deviation. + * @param[in] dp The DP model deviation to use. + * @return The cutoff radius. + */ +double DP_DeepPotModelDeviGetCutoff(DP_DeepPotModelDevi* dp); /** * @brief Get the number of types of a DP model deviation. diff --git a/source/api_c/src/c_api.cc b/source/api_c/src/c_api.cc index 3241c3e63e..cdc5c0698d 100644 --- a/source/api_c/src/c_api.cc +++ b/source/api_c/src/c_api.cc @@ -802,12 +802,12 @@ void DP_DeepPotModelDeviComputeNList_variant_sp(DP_DeepPotModelDevi* dp, std::vector> f, fm, v, ae, av; if (atomic_energy || atomic_virial) { DP_REQUIRES_OK( - dp, dp->dp.compute(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, nghost, - nlist->nl, ago, fparam_, aparam_)); + dp, dp->dp.compute(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, + nghost, nlist->nl, ago, fparam_, aparam_)); } else { DP_REQUIRES_OK( - dp, dp->dp.compute(e, f, fm, v, coord_, spin_, atype_, cell_, - nghost, nlist->nl, ago, fparam_, aparam_)); + dp, dp->dp.compute(e, f, fm, v, coord_, spin_, atype_, cell_, nghost, + nlist->nl, ago, fparam_, aparam_)); } // 2D vector to 2D array, flatten first if (energy) { diff --git a/source/api_cc/include/DeepPotTF.h b/source/api_cc/include/DeepPotTF.h index dd42a2ae3b..4fe53d58c2 100644 --- a/source/api_cc/include/DeepPotTF.h +++ b/source/api_cc/include/DeepPotTF.h @@ -356,7 +356,7 @@ class DeepPotTF : public DeepPotBase { const int numb_types_spin, const std::vector& virtual_len, const std::vector& spin_norm); - void cum_sum(std::map &, std::map &); + void cum_sum(std::map&, std::map&); private: tensorflow::Session* session; diff --git a/source/api_cc/src/DeepPot.cc b/source/api_cc/src/DeepPot.cc index 284ef784f5..03c90efc67 100644 --- a/source/api_cc/src/DeepPot.cc +++ b/source/api_cc/src/DeepPot.cc @@ -952,19 +952,20 @@ template void DeepPotModelDevi::compute( const std::vector& aparam); template -void DeepPotModelDevi::compute(std::vector& all_energy, - std::vector>& all_force, - std::vector>& all_force_mag, - std::vector>& all_virial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_) { +void DeepPotModelDevi::compute( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_) { if (numb_models == 0) { return; } @@ -973,8 +974,9 @@ void DeepPotModelDevi::compute(std::vector& all_energy, all_force_mag.resize(numb_models); all_virial.resize(numb_models); for (unsigned ii = 0; ii < numb_models; ++ii) { - dps[ii].compute(all_energy[ii], all_force[ii], all_force_mag[ii], all_virial[ii], dcoord_, dspin_, - datype_, dbox, nghost, lmp_list, ago, fparam, aparam_); + dps[ii].compute(all_energy[ii], all_force[ii], all_force_mag[ii], + all_virial[ii], dcoord_, dspin_, datype_, dbox, nghost, + lmp_list, ago, fparam, aparam_); } } @@ -1008,7 +1010,6 @@ template void DeepPotModelDevi::compute( const std::vector& fparam, const std::vector& aparam); - template void DeepPotModelDevi::compute( std::vector& all_energy, @@ -1096,9 +1097,10 @@ void DeepPotModelDevi::compute( all_atom_energy.resize(numb_models); all_atom_virial.resize(numb_models); for (unsigned ii = 0; ii < numb_models; ++ii) { - dps[ii].compute(all_energy[ii], all_force[ii], all_force_mag[ii], all_virial[ii], - all_atom_energy[ii], all_atom_virial[ii], dcoord_, dspin_, datype_, - dbox, nghost, lmp_list, ago, fparam, aparam_); + dps[ii].compute(all_energy[ii], all_force[ii], all_force_mag[ii], + all_virial[ii], all_atom_energy[ii], all_atom_virial[ii], + dcoord_, dspin_, datype_, dbox, nghost, lmp_list, ago, + fparam, aparam_); } } diff --git a/source/api_cc/src/DeepPotTF.cc b/source/api_cc/src/DeepPotTF.cc index 4531f6a6ce..9e0caf6ff8 100644 --- a/source/api_cc/src/DeepPotTF.cc +++ b/source/api_cc/src/DeepPotTF.cc @@ -509,8 +509,8 @@ VT DeepPotTF::get_scalar(const std::string& name) const { } template -void DeepPotTF::get_vector(std::vector &vec, - const std::string &name) const { +void DeepPotTF::get_vector(std::vector& vec, + const std::string& name) const { session_get_vector(vec, session, name); } @@ -857,9 +857,8 @@ void DeepPotTF::compute(ENERGYVTYPE& dener, extend_firstneigh, extend_dcoord, extend_dtype, extend_nghost, new_idx_map, old_idx_map, lmp_list, dcoord_, datype_, nghost, dspin_, ntypes, ntypes_spin, virtual_len, spin_norm); - InputNlist extend_lmp_list(extend_inum, &extend_ilist[0], - &extend_numneigh[0], - &extend_firstneigh[0]); + InputNlist extend_lmp_list(extend_inum, &extend_ilist[0], &extend_numneigh[0], + &extend_firstneigh[0]); std::vector fparam; std::vector aparam_; validate_fparam_aparam(nframes, (aparam_nall ? nall : nloc), fparam_, @@ -932,15 +931,15 @@ void DeepPotTF::compute(ENERGYVTYPE& dener, for (int ii = 0; ii < nall; ++ii) { for (int dd = 0; dd < 3; ++dd) { int new_idx = new_idx_map[ii]; - dforce_[3*ii + dd] = dforce_tmp[3 * new_idx + dd]; + dforce_[3 * ii + dd] = dforce_tmp[3 * new_idx + dd]; datom_energy_[ii] = datom_energy_tmp[new_idx]; datom_virial_[ii] = datom_virial_tmp[new_idx]; if (datype_[ii] < ntypes_spin && ii < nloc) { - dforce_mag_[3*ii + dd] = dforce_tmp[3 * (new_idx + nloc) + dd]; + dforce_mag_[3 * ii + dd] = dforce_tmp[3 * (new_idx + nloc) + dd]; } else if (datype_[ii] < ntypes_spin) { - dforce_mag_[3*ii + dd] = dforce_tmp[3 * (new_idx + nghost) + dd]; + dforce_mag_[3 * ii + dd] = dforce_tmp[3 * (new_idx + nghost) + dd]; } else { - dforce_mag_[3*ii + dd] = 0.0; + dforce_mag_[3 * ii + dd] = 0.0; } } } @@ -1264,7 +1263,7 @@ void DeepPotTF::computew_mixed_type(std::vector& ener, coord, atype, box, fparam, aparam, atomic); } -void DeepPotTF::cum_sum(std::map &sum, std::map &vec) { +void DeepPotTF::cum_sum(std::map& sum, std::map& vec) { sum[0] = 0; for (int ii = 1; ii < vec.size(); ++ii) { sum[ii] = sum[ii - 1] + vec[ii - 1]; @@ -1441,43 +1440,45 @@ void DeepPotTF::extend(int& extend_inum, } } -template void DeepPotTF::extend(int& extend_inum, - std::vector& extend_ilist, - std::vector& extend_numneigh, - std::vector>& extend_neigh, - std::vector& extend_firstneigh, - std::vector& extend_dcoord, - std::vector& extend_atype, - int& extend_nghost, - std::map& new_idx_map, - std::map& old_idx_map, - const InputNlist& lmp_list, - const std::vector& dcoord, - const std::vector& atype, - const int nghost, - const std::vector& spin, - const int numb_types, - const int numb_types_spin, - const std::vector& virtual_len, - const std::vector& spin_norm); - -template void DeepPotTF::extend(int& extend_inum, - std::vector& extend_ilist, - std::vector& extend_numneigh, - std::vector>& extend_neigh, - std::vector& extend_firstneigh, - std::vector& extend_dcoord, - std::vector& extend_atype, - int& extend_nghost, - std::map& new_idx_map, - std::map& old_idx_map, - const InputNlist& lmp_list, - const std::vector& dcoord, - const std::vector& atype, - const int nghost, - const std::vector& spin, - const int numb_types, - const int numb_types_spin, - const std::vector& virtual_len, - const std::vector& spin_norm); +template void DeepPotTF::extend( + int& extend_inum, + std::vector& extend_ilist, + std::vector& extend_numneigh, + std::vector>& extend_neigh, + std::vector& extend_firstneigh, + std::vector& extend_dcoord, + std::vector& extend_atype, + int& extend_nghost, + std::map& new_idx_map, + std::map& old_idx_map, + const InputNlist& lmp_list, + const std::vector& dcoord, + const std::vector& atype, + const int nghost, + const std::vector& spin, + const int numb_types, + const int numb_types_spin, + const std::vector& virtual_len, + const std::vector& spin_norm); + +template void DeepPotTF::extend( + int& extend_inum, + std::vector& extend_ilist, + std::vector& extend_numneigh, + std::vector>& extend_neigh, + std::vector& extend_firstneigh, + std::vector& extend_dcoord, + std::vector& extend_atype, + int& extend_nghost, + std::map& new_idx_map, + std::map& old_idx_map, + const InputNlist& lmp_list, + const std::vector& dcoord, + const std::vector& atype, + const int nghost, + const std::vector& spin, + const int numb_types, + const int numb_types_spin, + const std::vector& virtual_len, + const std::vector& spin_norm); #endif From 593bf81379a7afb64f2d77dd3060d5292feae351 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Wed, 16 Oct 2024 00:10:24 +0800 Subject: [PATCH 13/94] Update c_api.h --- source/api_c/include/c_api.h | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h index 7b00c3aa1a..7794e553d3 100644 --- a/source/api_c/include/c_api.h +++ b/source/api_c/include/c_api.h @@ -514,14 +514,14 @@ extern void DP_DeepPotComputeNListf2SP(DP_DeepPot* dp, * @param[in] dp The DP to use. * @param[in] nframes The number of frames. * @param[in] natoms The number of atoms. - * @param[in] coord The coordinates of atoms. The array should be of size - *natoms x 3. - * @param[in] atype The atom types. The array should contain nframes x - *natoms ints. - * @param[in] box The cell of the region. The array should be of size 9. - *Pass NULL if pbc is not used. - * @param[in] fparam The frame parameters. The array can be of size nframes - *x dim_fparam. + * @param[in] coord The coordinates of atoms. The array should be of size natoms + *x 3. + * @param[in] atype The atom types. The array should contain nframes x natoms + *ints. + * @param[in] box The cell of the region. The array should be of size 9. Pass + *NULL if pbc is not used. + * @param[in] fparam The frame parameters. The array can be of size nframes x + *dim_fparam. * @param[in] aparam The atom parameters. The array can be of size nframes x *dim_aparam. * @param[out] energy Output energy. From 3466e34b5dacafb47c071d3affde9747f52c503b Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Wed, 16 Oct 2024 00:11:50 +0800 Subject: [PATCH 14/94] Update c_api.h --- source/api_c/include/c_api.h | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h index 7794e553d3..9e4631f2ac 100644 --- a/source/api_c/include/c_api.h +++ b/source/api_c/include/c_api.h @@ -527,12 +527,12 @@ extern void DP_DeepPotComputeNListf2SP(DP_DeepPot* dp, * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. * @param[out] virial Output virial. The array should be of size 9. - * @param[out] atomic_energy Output atomic energy. The array should be of - *size natoms. - * @param[out] atomic_virial Output atomic virial. The array should be of - *size natoms x 9. - * @warning The output arrays should be allocated before calling this - *function. Pass NULL if not required. + * @param[out] atomic_energy Output atomic energy. The array should be of size + *natoms. + * @param[out] atomic_virial Output atomic virial. The array should be of size + *natoms x 9. + * @warning The output arrays should be allocated before calling this function. + *Pass NULL if not required. **/ extern void DP_DeepPotComputeMixedType(DP_DeepPot* dp, const int nframes, From c3a4f3eea785690ceb34fce0b6e0a72d4d8e9e60 Mon Sep 17 00:00:00 2001 From: Lysithea Date: Fri, 18 Oct 2024 18:15:35 +0800 Subject: [PATCH 15/94] extend sendlist nlist and other tensors but still bugs --- deepmd/pt/model/model/spin_model.py | 60 +++++++++++++++++++------- source/api_cc/include/DeepPotPT.h | 1 + source/api_cc/src/DeepPotPT.cc | 65 ++++++++++++++++++++++++++++- 3 files changed, 111 insertions(+), 15 deletions(-) diff --git a/deepmd/pt/model/model/spin_model.py b/deepmd/pt/model/model/spin_model.py index f5ab81e16d..0898a1d46a 100644 --- a/deepmd/pt/model/model/spin_model.py +++ b/deepmd/pt/model/model/spin_model.py @@ -66,6 +66,7 @@ def process_spin_input_lower( extended_spin, nlist, mapping: Optional[torch.Tensor] = None, + recv_num:Optional[torch.Tensor] = None ): """ Add `extended_spin` into `extended_coord` to generate virtual atoms, and extend `nlist` and `mapping`. @@ -82,18 +83,18 @@ def process_spin_input_lower( )[extended_atype].reshape([nframes, nall, 1]) virtual_extended_atype = extended_atype + self.ntypes_real extended_coord_updated = self.concat_switch_virtual( - extended_coord, virtual_extended_coord, nloc + extended_coord, virtual_extended_coord, nloc, recv_num = recv_num ) extended_atype_updated = self.concat_switch_virtual( - extended_atype, virtual_extended_atype, nloc + extended_atype, virtual_extended_atype, nloc, recv_num = recv_num ) if mapping is not None: virtual_mapping = mapping + nloc - mapping_updated = self.concat_switch_virtual(mapping, virtual_mapping, nloc) + mapping_updated = self.concat_switch_virtual(mapping, virtual_mapping, nloc, recv_num = recv_num) else: mapping_updated = None # extend the nlist - nlist_updated = self.extend_nlist(extended_atype, nlist) + nlist_updated = self.extend_nlist(extended_atype, nlist, recv_num = recv_num) return ( extended_coord_updated, extended_atype_updated, @@ -176,7 +177,7 @@ def process_spin_output_lower( return extended_out_real, extended_out_mag, atomic_mask > 0.0 @staticmethod - def extend_nlist(extended_atype, nlist): + def extend_nlist(extended_atype, nlist, recv_num:Optional[torch.Tensor] = None): nframes, nloc, nnei = nlist.shape nall = extended_atype.shape[1] nlist_mask = nlist != -1 @@ -203,10 +204,21 @@ def extend_nlist(extended_atype, nlist): second_part_index = (nall <= extended_nlist) & (extended_nlist < (nall + nloc)) extended_nlist[first_part_index] += nloc extended_nlist[second_part_index] -= nall - nloc + if recv_num is not None: + index_part = [] + origin_recv_num = torch.div(recv_num, 2).to(torch.int) + prefix_sum = torch.cumsum(origin_recv_num, dim=0) + prefix_sum = torch.cat((torch.tensor([0]), prefix_sum)) + for i in range(recv_num.size(0)): + index_part.append((nloc * 2 + prefix_sum[i] <= extended_nlist) & (extended_nlist < nloc *2 + prefix_sum[i+1])) + index_part.append((nloc + nall + prefix_sum[i] <= extended_nlist) & (extended_nlist < nloc + nall + prefix_sum[i+1])) + for i in range(recv_num.size(0)): + extended_nlist[index_part[2 * i]] += prefix_sum[i] + extended_nlist[index_part[2 * i + 1]] -= nall - nloc - prefix_sum[i + 1] return extended_nlist @staticmethod - def concat_switch_virtual(extended_tensor, extended_tensor_virtual, nloc: int): + def concat_switch_virtual(extended_tensor, extended_tensor_virtual, nloc: int, recv_num:Optional[torch.Tensor] = None): """ Concat real and virtual extended tensors, and switch all the local ones to the first nloc * 2 atoms. - [:, :nloc]: original nloc real atoms. @@ -230,6 +242,15 @@ def concat_switch_virtual(extended_tensor, extended_tensor_virtual, nloc: int): :, nloc: ] extended_tensor_updated[:, nloc + nall :] = extended_tensor_virtual[:, nloc:] + if recv_num is not None: + origin_recv_num = torch.div(recv_num, 2).to(torch.int) + prefix_sum = torch.cumsum(recv_num, dim=0) + prefix_sum = torch.cat((torch.tensor([0]), prefix_sum)) + origin_prefix_sum = torch.cumsum(origin_recv_num, dim=0) + origin_prefix_sum = torch.cat((torch.tensor([0]), origin_prefix_sum)) + for i in range(recv_num.size(0)): + extended_tensor_updated[:,nloc + nloc + prefix_sum[i]: nloc + nloc + prefix_sum[i] + origin_recv_num[i]] = extended_tensor[:, nloc+origin_prefix_sum[i]:nloc + origin_prefix_sum[i+1]] + extended_tensor_updated[:,nloc + nloc + prefix_sum[i] + origin_recv_num[i]: nloc + nloc + prefix_sum[i + 1]] = extended_tensor_virtual[:, nloc+origin_prefix_sum[i]:nloc + origin_prefix_sum[i+1]] return extended_tensor_updated.view(out_shape) @staticmethod @@ -475,14 +496,25 @@ def forward_common_lower( extra_nlist_sort: bool = False, ): nframes, nloc = nlist.shape[:2] - ( - extended_coord_updated, - extended_atype_updated, - nlist_updated, - mapping_updated, - ) = self.process_spin_input_lower( - extended_coord, extended_atype, extended_spin, nlist, mapping=mapping - ) + if comm_dict is not None: + assert "recv_num" in comm_dict + ( + extended_coord_updated, + extended_atype_updated, + nlist_updated, + mapping_updated, + ) = self.process_spin_input_lower( + extended_coord, extended_atype, extended_spin, nlist, mapping=mapping,recv_num=comm_dict["recv_num"] + ) + else: + ( + extended_coord_updated, + extended_atype_updated, + nlist_updated, + mapping_updated, + ) = self.process_spin_input_lower( + extended_coord, extended_atype, extended_spin, nlist, mapping=mapping + ) if aparam is not None: aparam = self.expand_aparam(aparam, nloc * 2) model_ret = self.backbone_model.forward_common_lower( diff --git a/source/api_cc/include/DeepPotPT.h b/source/api_cc/include/DeepPotPT.h index aa24895a54..10ca789011 100644 --- a/source/api_cc/include/DeepPotPT.h +++ b/source/api_cc/include/DeepPotPT.h @@ -428,6 +428,7 @@ class DeepPotPT : public DeepPotBase { bool gpu_enabled; at::Tensor firstneigh_tensor; torch::Dict comm_dict; + int** spin_sendlist; /** * @brief Translate PyTorch exceptions to the DeePMD-kit exception. * @param[in] f The function to run. diff --git a/source/api_cc/src/DeepPotPT.cc b/source/api_cc/src/DeepPotPT.cc index 3b62a44ef5..48a31c3102 100644 --- a/source/api_cc/src/DeepPotPT.cc +++ b/source/api_cc/src/DeepPotPT.cc @@ -373,6 +373,69 @@ void DeepPotPT::compute(ENERGYVTYPE& ener, nlist_data.padding(); if (do_message_passing == 1 && nghost > 0) { int nswap = lmp_list.nswap; + spin_sendlist = new int*[nswap]; + std::vector prefixSum(nswap); + prefixSum[0] = 0; + prefixSum[1] = lmp_list.recvnum[0]; + for (int i = 2; i < nswap; ++i) { + prefixSum[i] = prefixSum[i - 1] + lmp_list.recvnum[i-1]; + } + for (int i = 0; i < nswap; ++i) { + spin_sendlist[i] = new int[lmp_list.sendnum[i] * 2]; + int* sendlist_part = new int[nswap]; + for (int j = 0; j < nswap; ++j) { + sendlist_part[j] = -1; + } + for(int j = 0; j < lmp_list.sendnum[i]; j++) + { + for(int ii = 0; ii < nswap; ++ii) + { + if (lmp_list.sendlist[i][j] >= nloc + prefixSum[ii] && sendlist_part[ii] == -1) + { + sendlist_part[ii] = j; + } + } + } + // std::cout< Date: Fri, 18 Oct 2024 10:16:23 +0000 Subject: [PATCH 16/94] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/pt/model/model/spin_model.py | 57 +++++++++++++++++++++++------ source/api_cc/src/DeepPotPT.cc | 44 +++++++++++----------- 2 files changed, 66 insertions(+), 35 deletions(-) diff --git a/deepmd/pt/model/model/spin_model.py b/deepmd/pt/model/model/spin_model.py index 0898a1d46a..21afc7d9ec 100644 --- a/deepmd/pt/model/model/spin_model.py +++ b/deepmd/pt/model/model/spin_model.py @@ -66,7 +66,7 @@ def process_spin_input_lower( extended_spin, nlist, mapping: Optional[torch.Tensor] = None, - recv_num:Optional[torch.Tensor] = None + recv_num: Optional[torch.Tensor] = None, ): """ Add `extended_spin` into `extended_coord` to generate virtual atoms, and extend `nlist` and `mapping`. @@ -83,18 +83,20 @@ def process_spin_input_lower( )[extended_atype].reshape([nframes, nall, 1]) virtual_extended_atype = extended_atype + self.ntypes_real extended_coord_updated = self.concat_switch_virtual( - extended_coord, virtual_extended_coord, nloc, recv_num = recv_num + extended_coord, virtual_extended_coord, nloc, recv_num=recv_num ) extended_atype_updated = self.concat_switch_virtual( - extended_atype, virtual_extended_atype, nloc, recv_num = recv_num + extended_atype, virtual_extended_atype, nloc, recv_num=recv_num ) if mapping is not None: virtual_mapping = mapping + nloc - mapping_updated = self.concat_switch_virtual(mapping, virtual_mapping, nloc, recv_num = recv_num) + mapping_updated = self.concat_switch_virtual( + mapping, virtual_mapping, nloc, recv_num=recv_num + ) else: mapping_updated = None # extend the nlist - nlist_updated = self.extend_nlist(extended_atype, nlist, recv_num = recv_num) + nlist_updated = self.extend_nlist(extended_atype, nlist, recv_num=recv_num) return ( extended_coord_updated, extended_atype_updated, @@ -177,7 +179,7 @@ def process_spin_output_lower( return extended_out_real, extended_out_mag, atomic_mask > 0.0 @staticmethod - def extend_nlist(extended_atype, nlist, recv_num:Optional[torch.Tensor] = None): + def extend_nlist(extended_atype, nlist, recv_num: Optional[torch.Tensor] = None): nframes, nloc, nnei = nlist.shape nall = extended_atype.shape[1] nlist_mask = nlist != -1 @@ -210,15 +212,26 @@ def extend_nlist(extended_atype, nlist, recv_num:Optional[torch.Tensor] = None): prefix_sum = torch.cumsum(origin_recv_num, dim=0) prefix_sum = torch.cat((torch.tensor([0]), prefix_sum)) for i in range(recv_num.size(0)): - index_part.append((nloc * 2 + prefix_sum[i] <= extended_nlist) & (extended_nlist < nloc *2 + prefix_sum[i+1])) - index_part.append((nloc + nall + prefix_sum[i] <= extended_nlist) & (extended_nlist < nloc + nall + prefix_sum[i+1])) + index_part.append( + (nloc * 2 + prefix_sum[i] <= extended_nlist) + & (extended_nlist < nloc * 2 + prefix_sum[i + 1]) + ) + index_part.append( + (nloc + nall + prefix_sum[i] <= extended_nlist) + & (extended_nlist < nloc + nall + prefix_sum[i + 1]) + ) for i in range(recv_num.size(0)): extended_nlist[index_part[2 * i]] += prefix_sum[i] extended_nlist[index_part[2 * i + 1]] -= nall - nloc - prefix_sum[i + 1] return extended_nlist @staticmethod - def concat_switch_virtual(extended_tensor, extended_tensor_virtual, nloc: int, recv_num:Optional[torch.Tensor] = None): + def concat_switch_virtual( + extended_tensor, + extended_tensor_virtual, + nloc: int, + recv_num: Optional[torch.Tensor] = None, + ): """ Concat real and virtual extended tensors, and switch all the local ones to the first nloc * 2 atoms. - [:, :nloc]: original nloc real atoms. @@ -249,8 +262,23 @@ def concat_switch_virtual(extended_tensor, extended_tensor_virtual, nloc: int, r origin_prefix_sum = torch.cumsum(origin_recv_num, dim=0) origin_prefix_sum = torch.cat((torch.tensor([0]), origin_prefix_sum)) for i in range(recv_num.size(0)): - extended_tensor_updated[:,nloc + nloc + prefix_sum[i]: nloc + nloc + prefix_sum[i] + origin_recv_num[i]] = extended_tensor[:, nloc+origin_prefix_sum[i]:nloc + origin_prefix_sum[i+1]] - extended_tensor_updated[:,nloc + nloc + prefix_sum[i] + origin_recv_num[i]: nloc + nloc + prefix_sum[i + 1]] = extended_tensor_virtual[:, nloc+origin_prefix_sum[i]:nloc + origin_prefix_sum[i+1]] + extended_tensor_updated[ + :, + nloc + nloc + prefix_sum[i] : nloc + + nloc + + prefix_sum[i] + + origin_recv_num[i], + ] = extended_tensor[ + :, nloc + origin_prefix_sum[i] : nloc + origin_prefix_sum[i + 1] + ] + extended_tensor_updated[ + :, + nloc + nloc + prefix_sum[i] + origin_recv_num[i] : nloc + + nloc + + prefix_sum[i + 1], + ] = extended_tensor_virtual[ + :, nloc + origin_prefix_sum[i] : nloc + origin_prefix_sum[i + 1] + ] return extended_tensor_updated.view(out_shape) @staticmethod @@ -504,7 +532,12 @@ def forward_common_lower( nlist_updated, mapping_updated, ) = self.process_spin_input_lower( - extended_coord, extended_atype, extended_spin, nlist, mapping=mapping,recv_num=comm_dict["recv_num"] + extended_coord, + extended_atype, + extended_spin, + nlist, + mapping=mapping, + recv_num=comm_dict["recv_num"], ) else: ( diff --git a/source/api_cc/src/DeepPotPT.cc b/source/api_cc/src/DeepPotPT.cc index 48a31c3102..604b8350ba 100644 --- a/source/api_cc/src/DeepPotPT.cc +++ b/source/api_cc/src/DeepPotPT.cc @@ -376,22 +376,20 @@ void DeepPotPT::compute(ENERGYVTYPE& ener, spin_sendlist = new int*[nswap]; std::vector prefixSum(nswap); prefixSum[0] = 0; - prefixSum[1] = lmp_list.recvnum[0]; + prefixSum[1] = lmp_list.recvnum[0]; for (int i = 2; i < nswap; ++i) { - prefixSum[i] = prefixSum[i - 1] + lmp_list.recvnum[i-1]; + prefixSum[i] = prefixSum[i - 1] + lmp_list.recvnum[i - 1]; } for (int i = 0; i < nswap; ++i) { spin_sendlist[i] = new int[lmp_list.sendnum[i] * 2]; int* sendlist_part = new int[nswap]; for (int j = 0; j < nswap; ++j) { - sendlist_part[j] = -1; + sendlist_part[j] = -1; } - for(int j = 0; j < lmp_list.sendnum[i]; j++) - { - for(int ii = 0; ii < nswap; ++ii) - { - if (lmp_list.sendlist[i][j] >= nloc + prefixSum[ii] && sendlist_part[ii] == -1) - { + for (int j = 0; j < lmp_list.sendnum[i]; j++) { + for (int ii = 0; ii < nswap; ++ii) { + if (lmp_list.sendlist[i][j] >= nloc + prefixSum[ii] && + sendlist_part[ii] == -1) { sendlist_part[ii] = j; } } @@ -403,30 +401,30 @@ void DeepPotPT::compute(ENERGYVTYPE& ener, // std::cout< Date: Mon, 21 Oct 2024 21:12:57 +0800 Subject: [PATCH 17/94] revert `extend sendlist nlist` --- deepmd/pt/model/model/spin_model.py | 93 +++++------------------------ source/api_cc/include/DeepPotPT.h | 1 - source/api_cc/src/DeepPotPT.cc | 63 +------------------ 3 files changed, 15 insertions(+), 142 deletions(-) diff --git a/deepmd/pt/model/model/spin_model.py b/deepmd/pt/model/model/spin_model.py index 21afc7d9ec..f5ab81e16d 100644 --- a/deepmd/pt/model/model/spin_model.py +++ b/deepmd/pt/model/model/spin_model.py @@ -66,7 +66,6 @@ def process_spin_input_lower( extended_spin, nlist, mapping: Optional[torch.Tensor] = None, - recv_num: Optional[torch.Tensor] = None, ): """ Add `extended_spin` into `extended_coord` to generate virtual atoms, and extend `nlist` and `mapping`. @@ -83,20 +82,18 @@ def process_spin_input_lower( )[extended_atype].reshape([nframes, nall, 1]) virtual_extended_atype = extended_atype + self.ntypes_real extended_coord_updated = self.concat_switch_virtual( - extended_coord, virtual_extended_coord, nloc, recv_num=recv_num + extended_coord, virtual_extended_coord, nloc ) extended_atype_updated = self.concat_switch_virtual( - extended_atype, virtual_extended_atype, nloc, recv_num=recv_num + extended_atype, virtual_extended_atype, nloc ) if mapping is not None: virtual_mapping = mapping + nloc - mapping_updated = self.concat_switch_virtual( - mapping, virtual_mapping, nloc, recv_num=recv_num - ) + mapping_updated = self.concat_switch_virtual(mapping, virtual_mapping, nloc) else: mapping_updated = None # extend the nlist - nlist_updated = self.extend_nlist(extended_atype, nlist, recv_num=recv_num) + nlist_updated = self.extend_nlist(extended_atype, nlist) return ( extended_coord_updated, extended_atype_updated, @@ -179,7 +176,7 @@ def process_spin_output_lower( return extended_out_real, extended_out_mag, atomic_mask > 0.0 @staticmethod - def extend_nlist(extended_atype, nlist, recv_num: Optional[torch.Tensor] = None): + def extend_nlist(extended_atype, nlist): nframes, nloc, nnei = nlist.shape nall = extended_atype.shape[1] nlist_mask = nlist != -1 @@ -206,32 +203,10 @@ def extend_nlist(extended_atype, nlist, recv_num: Optional[torch.Tensor] = None) second_part_index = (nall <= extended_nlist) & (extended_nlist < (nall + nloc)) extended_nlist[first_part_index] += nloc extended_nlist[second_part_index] -= nall - nloc - if recv_num is not None: - index_part = [] - origin_recv_num = torch.div(recv_num, 2).to(torch.int) - prefix_sum = torch.cumsum(origin_recv_num, dim=0) - prefix_sum = torch.cat((torch.tensor([0]), prefix_sum)) - for i in range(recv_num.size(0)): - index_part.append( - (nloc * 2 + prefix_sum[i] <= extended_nlist) - & (extended_nlist < nloc * 2 + prefix_sum[i + 1]) - ) - index_part.append( - (nloc + nall + prefix_sum[i] <= extended_nlist) - & (extended_nlist < nloc + nall + prefix_sum[i + 1]) - ) - for i in range(recv_num.size(0)): - extended_nlist[index_part[2 * i]] += prefix_sum[i] - extended_nlist[index_part[2 * i + 1]] -= nall - nloc - prefix_sum[i + 1] return extended_nlist @staticmethod - def concat_switch_virtual( - extended_tensor, - extended_tensor_virtual, - nloc: int, - recv_num: Optional[torch.Tensor] = None, - ): + def concat_switch_virtual(extended_tensor, extended_tensor_virtual, nloc: int): """ Concat real and virtual extended tensors, and switch all the local ones to the first nloc * 2 atoms. - [:, :nloc]: original nloc real atoms. @@ -255,30 +230,6 @@ def concat_switch_virtual( :, nloc: ] extended_tensor_updated[:, nloc + nall :] = extended_tensor_virtual[:, nloc:] - if recv_num is not None: - origin_recv_num = torch.div(recv_num, 2).to(torch.int) - prefix_sum = torch.cumsum(recv_num, dim=0) - prefix_sum = torch.cat((torch.tensor([0]), prefix_sum)) - origin_prefix_sum = torch.cumsum(origin_recv_num, dim=0) - origin_prefix_sum = torch.cat((torch.tensor([0]), origin_prefix_sum)) - for i in range(recv_num.size(0)): - extended_tensor_updated[ - :, - nloc + nloc + prefix_sum[i] : nloc - + nloc - + prefix_sum[i] - + origin_recv_num[i], - ] = extended_tensor[ - :, nloc + origin_prefix_sum[i] : nloc + origin_prefix_sum[i + 1] - ] - extended_tensor_updated[ - :, - nloc + nloc + prefix_sum[i] + origin_recv_num[i] : nloc - + nloc - + prefix_sum[i + 1], - ] = extended_tensor_virtual[ - :, nloc + origin_prefix_sum[i] : nloc + origin_prefix_sum[i + 1] - ] return extended_tensor_updated.view(out_shape) @staticmethod @@ -524,30 +475,14 @@ def forward_common_lower( extra_nlist_sort: bool = False, ): nframes, nloc = nlist.shape[:2] - if comm_dict is not None: - assert "recv_num" in comm_dict - ( - extended_coord_updated, - extended_atype_updated, - nlist_updated, - mapping_updated, - ) = self.process_spin_input_lower( - extended_coord, - extended_atype, - extended_spin, - nlist, - mapping=mapping, - recv_num=comm_dict["recv_num"], - ) - else: - ( - extended_coord_updated, - extended_atype_updated, - nlist_updated, - mapping_updated, - ) = self.process_spin_input_lower( - extended_coord, extended_atype, extended_spin, nlist, mapping=mapping - ) + ( + extended_coord_updated, + extended_atype_updated, + nlist_updated, + mapping_updated, + ) = self.process_spin_input_lower( + extended_coord, extended_atype, extended_spin, nlist, mapping=mapping + ) if aparam is not None: aparam = self.expand_aparam(aparam, nloc * 2) model_ret = self.backbone_model.forward_common_lower( diff --git a/source/api_cc/include/DeepPotPT.h b/source/api_cc/include/DeepPotPT.h index 10ca789011..aa24895a54 100644 --- a/source/api_cc/include/DeepPotPT.h +++ b/source/api_cc/include/DeepPotPT.h @@ -428,7 +428,6 @@ class DeepPotPT : public DeepPotBase { bool gpu_enabled; at::Tensor firstneigh_tensor; torch::Dict comm_dict; - int** spin_sendlist; /** * @brief Translate PyTorch exceptions to the DeePMD-kit exception. * @param[in] f The function to run. diff --git a/source/api_cc/src/DeepPotPT.cc b/source/api_cc/src/DeepPotPT.cc index 604b8350ba..3b62a44ef5 100644 --- a/source/api_cc/src/DeepPotPT.cc +++ b/source/api_cc/src/DeepPotPT.cc @@ -373,67 +373,6 @@ void DeepPotPT::compute(ENERGYVTYPE& ener, nlist_data.padding(); if (do_message_passing == 1 && nghost > 0) { int nswap = lmp_list.nswap; - spin_sendlist = new int*[nswap]; - std::vector prefixSum(nswap); - prefixSum[0] = 0; - prefixSum[1] = lmp_list.recvnum[0]; - for (int i = 2; i < nswap; ++i) { - prefixSum[i] = prefixSum[i - 1] + lmp_list.recvnum[i - 1]; - } - for (int i = 0; i < nswap; ++i) { - spin_sendlist[i] = new int[lmp_list.sendnum[i] * 2]; - int* sendlist_part = new int[nswap]; - for (int j = 0; j < nswap; ++j) { - sendlist_part[j] = -1; - } - for (int j = 0; j < lmp_list.sendnum[i]; j++) { - for (int ii = 0; ii < nswap; ++ii) { - if (lmp_list.sendlist[i][j] >= nloc + prefixSum[ii] && - sendlist_part[ii] == -1) { - sendlist_part[ii] = j; - } - } - } - // std::cout< Date: Mon, 21 Oct 2024 21:50:55 +0800 Subject: [PATCH 18/94] fix spin communication in lammps --- deepmd/pt/model/descriptor/repformers.py | 36 +++++++++++--- deepmd/pt/model/model/spin_model.py | 36 +++----------- deepmd/pt/utils/spin.py | 62 ++++++++++++++++++++++++ source/api_cc/src/DeepPotPT.cc | 2 + 4 files changed, 100 insertions(+), 36 deletions(-) create mode 100644 deepmd/pt/utils/spin.py diff --git a/deepmd/pt/model/descriptor/repformers.py b/deepmd/pt/model/descriptor/repformers.py index a9e4ef7893..6a7bbbb95c 100644 --- a/deepmd/pt/model/descriptor/repformers.py +++ b/deepmd/pt/model/descriptor/repformers.py @@ -45,6 +45,9 @@ RepformerLayer, ) from .repformer_layer_old_impl import RepformerLayer as RepformerLayerOld +from deepmd.pt.utils.spin import ( + concat_switch_virtual, +) if not hasattr(torch.ops.deepmd, "border_op"): @@ -456,6 +459,7 @@ def forward( atype_embd = extended_atype_embd assert isinstance(atype_embd, torch.Tensor) # for jit g1 = self.act(atype_embd) + ng1 = g1.shape[-1] # nb x nloc x nnei x 1, nb x nloc x nnei x 3 if not self.direct_dist: g2, h2 = torch.split(dmatrix, [1, 3], dim=-1) @@ -482,10 +486,27 @@ def forward( assert mapping is not None g1_ext = torch.gather(g1, 1, mapping) else: - n_padding = nall - nloc - g1 = torch.nn.functional.pad( - g1.squeeze(0), (0, 0, 0, n_padding), value=0.0 - ) + has_spin = "has_spin" in comm_dict + if not has_spin: + n_padding = nall - nloc + g1 = torch.nn.functional.pad( + g1.squeeze(0), (0, 0, 0, n_padding), value=0.0 + ) + real_nloc = nloc + real_nall = nall + else: + # for spin + real_nloc = nloc // 2 + real_nall = nall // 2 + real_n_padding = real_nall - real_nloc + g1_real, g1_virtual = torch.split(g1, [real_nloc, real_nloc], dim=1) + # mix_g1: nb x real_nloc x (ng1 * 2) + mix_g1 = torch.cat([g1_real, g1_virtual], dim=2) + # nb x real_nall x (ng1 * 2) + g1 = torch.nn.functional.pad( + mix_g1.squeeze(0), (0, 0, 0, real_n_padding), value=0.0 + ) + assert "send_list" in comm_dict assert "send_proc" in comm_dict assert "recv_proc" in comm_dict @@ -500,10 +521,13 @@ def forward( comm_dict["recv_num"], g1, comm_dict["communicator"], - torch.tensor(nloc), # pylint: disable=no-explicit-dtype,no-explicit-device - torch.tensor(nall - nloc), # pylint: disable=no-explicit-dtype,no-explicit-device + torch.tensor(real_nloc), # pylint: disable=no-explicit-dtype,no-explicit-device + torch.tensor(real_nall - real_nloc), # pylint: disable=no-explicit-dtype,no-explicit-device ) g1_ext = ret[0].unsqueeze(0) + if has_spin: + g1_real_ext, g1_virtual_ext = torch.split(g1_ext, [ng1, ng1], dim=2) + g1_ext = concat_switch_virtual(g1_real_ext, g1_virtual_ext, real_nloc) g1, g2, h2 = ll.forward( g1_ext, g2, diff --git a/deepmd/pt/model/model/spin_model.py b/deepmd/pt/model/model/spin_model.py index f5ab81e16d..86c3eb1c2e 100644 --- a/deepmd/pt/model/model/spin_model.py +++ b/deepmd/pt/model/model/spin_model.py @@ -26,6 +26,9 @@ from deepmd.utils.spin import ( Spin, ) +from deepmd.pt.utils.spin import ( + concat_switch_virtual, +) from .make_model import ( make_model, @@ -81,15 +84,15 @@ def process_spin_input_lower( self.virtual_scale_mask.to(extended_atype.device) )[extended_atype].reshape([nframes, nall, 1]) virtual_extended_atype = extended_atype + self.ntypes_real - extended_coord_updated = self.concat_switch_virtual( + extended_coord_updated = concat_switch_virtual( extended_coord, virtual_extended_coord, nloc ) - extended_atype_updated = self.concat_switch_virtual( + extended_atype_updated = concat_switch_virtual( extended_atype, virtual_extended_atype, nloc ) if mapping is not None: virtual_mapping = mapping + nloc - mapping_updated = self.concat_switch_virtual(mapping, virtual_mapping, nloc) + mapping_updated = concat_switch_virtual(mapping, virtual_mapping, nloc) else: mapping_updated = None # extend the nlist @@ -205,33 +208,6 @@ def extend_nlist(extended_atype, nlist): extended_nlist[second_part_index] -= nall - nloc return extended_nlist - @staticmethod - def concat_switch_virtual(extended_tensor, extended_tensor_virtual, nloc: int): - """ - Concat real and virtual extended tensors, and switch all the local ones to the first nloc * 2 atoms. - - [:, :nloc]: original nloc real atoms. - - [:, nloc: nloc + nloc]: virtual atoms corresponding to nloc real atoms. - - [:, nloc + nloc: nloc + nall]: ghost real atoms. - - [:, nloc + nall: nall + nall]: virtual atoms corresponding to ghost real atoms. - """ - nframes, nall = extended_tensor.shape[:2] - out_shape = list(extended_tensor.shape) - out_shape[1] *= 2 - extended_tensor_updated = torch.zeros( - out_shape, - dtype=extended_tensor.dtype, - device=extended_tensor.device, - ) - extended_tensor_updated[:, :nloc] = extended_tensor[:, :nloc] - extended_tensor_updated[:, nloc : nloc + nloc] = extended_tensor_virtual[ - :, :nloc - ] - extended_tensor_updated[:, nloc + nloc : nloc + nall] = extended_tensor[ - :, nloc: - ] - extended_tensor_updated[:, nloc + nall :] = extended_tensor_virtual[:, nloc:] - return extended_tensor_updated.view(out_shape) - @staticmethod def expand_aparam(aparam, nloc: int): """Expand the atom parameters for virtual atoms if necessary.""" diff --git a/deepmd/pt/utils/spin.py b/deepmd/pt/utils/spin.py new file mode 100644 index 0000000000..d940bda909 --- /dev/null +++ b/deepmd/pt/utils/spin.py @@ -0,0 +1,62 @@ +from typing import Optional +import torch + + +def concat_switch_virtual( + extended_tensor, + extended_tensor_virtual, + nloc: int, + recv_num: Optional[torch.Tensor] = None, +): + """ + Concat real and virtual extended tensors, and switch all the local ones to the first nloc * 2 atoms. + - [:, :nloc]: original nloc real atoms. + - [:, nloc: nloc + nloc]: virtual atoms corresponding to nloc real atoms. + - [:, nloc + nloc: nloc + nall]: ghost real atoms. + - [:, nloc + nall: nall + nall]: virtual atoms corresponding to ghost real atoms. + """ + nframes, nall = extended_tensor.shape[:2] + out_shape = list(extended_tensor.shape) + out_shape[1] *= 2 + extended_tensor_updated = torch.zeros( + out_shape, + dtype=extended_tensor.dtype, + device=extended_tensor.device, + ) + extended_tensor_updated[:, :nloc] = extended_tensor[:, :nloc] + extended_tensor_updated[:, nloc : nloc + nloc] = extended_tensor_virtual[ + :, :nloc + ] + extended_tensor_updated[:, nloc + nloc : nloc + nall] = extended_tensor[ + :, nloc: + ] + extended_tensor_updated[:, nloc + nall :] = extended_tensor_virtual[:, nloc:] + # nloc + nloc + nghost + nghost + if recv_num is not None: + # recv_num : nswap * 1 + origin_recv_num = torch.div(recv_num, 2).to(torch.int) + prefix_sum = torch.cumsum(recv_num, dim=0) + prefix_sum = torch.cat((torch.tensor([0]), prefix_sum)) + # prefix_sum: (nswap+1) * 1 + origin_prefix_sum = torch.cumsum(origin_recv_num, dim=0) + origin_prefix_sum = torch.cat((torch.tensor([0]), origin_prefix_sum)) + # origin_prefix_sum: (nswap+1) * 1 + for i in range(recv_num.size(0)): + extended_tensor_updated[ + :, + nloc + nloc + prefix_sum[i] : nloc + + nloc + + prefix_sum[i] + + origin_recv_num[i], + ] = extended_tensor[ + :, nloc + origin_prefix_sum[i] : nloc + origin_prefix_sum[i + 1] + ] + extended_tensor_updated[ + :, + nloc + nloc + prefix_sum[i] + origin_recv_num[i] : nloc + + nloc + + prefix_sum[i + 1], + ] = extended_tensor_virtual[ + :, nloc + origin_prefix_sum[i] : nloc + origin_prefix_sum[i + 1] + ] + return extended_tensor_updated.view(out_shape) \ No newline at end of file diff --git a/source/api_cc/src/DeepPotPT.cc b/source/api_cc/src/DeepPotPT.cc index 3b62a44ef5..a8657afa70 100644 --- a/source/api_cc/src/DeepPotPT.cc +++ b/source/api_cc/src/DeepPotPT.cc @@ -392,12 +392,14 @@ void DeepPotPT::compute(ENERGYVTYPE& ener, std::accumulate(lmp_list.sendnum, lmp_list.sendnum + nswap, 0); torch::Tensor sendlist_tensor = torch::from_blob(lmp_list.sendlist, {total_send}, int32_option); + torch::Tensor has_spin = torch::tensor({1}, int32_option); comm_dict.insert("send_list", sendlist_tensor); comm_dict.insert("send_proc", sendproc_tensor); comm_dict.insert("recv_proc", recvproc_tensor); comm_dict.insert("send_num", sendnum_tensor); comm_dict.insert("recv_num", recvnum_tensor); comm_dict.insert("communicator", communicator_tensor); + comm_dict.insert("has_spin", has_spin); } if (do_message_passing == 1 && nghost == 0) { // for the situation that no ghost atoms (e.g. serial nopbc) From e5c0ecf013cc4ef1bdfb4e0aee6e84678e55dd2f Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 21 Oct 2024 13:54:51 +0000 Subject: [PATCH 19/94] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/pt/model/descriptor/repformers.py | 10 ++++++---- deepmd/pt/model/model/spin_model.py | 6 +++--- deepmd/pt/utils/spin.py | 16 ++++++++-------- 3 files changed, 17 insertions(+), 15 deletions(-) diff --git a/deepmd/pt/model/descriptor/repformers.py b/deepmd/pt/model/descriptor/repformers.py index c36194649c..fa3f9503aa 100644 --- a/deepmd/pt/model/descriptor/repformers.py +++ b/deepmd/pt/model/descriptor/repformers.py @@ -28,6 +28,9 @@ from deepmd.pt.utils.exclude_mask import ( PairExcludeMask, ) +from deepmd.pt.utils.spin import ( + concat_switch_virtual, +) from deepmd.pt.utils.utils import ( ActivationFn, ) @@ -41,9 +44,6 @@ from .repformer_layer import ( RepformerLayer, ) -from deepmd.pt.utils.spin import ( - concat_switch_virtual, -) if not hasattr(torch.ops.deepmd, "border_op"): @@ -493,7 +493,9 @@ def forward( g1_ext = ret[0].unsqueeze(0) if has_spin: g1_real_ext, g1_virtual_ext = torch.split(g1_ext, [ng1, ng1], dim=2) - g1_ext = concat_switch_virtual(g1_real_ext, g1_virtual_ext, real_nloc) + g1_ext = concat_switch_virtual( + g1_real_ext, g1_virtual_ext, real_nloc + ) g1, g2, h2 = ll.forward( g1_ext, g2, diff --git a/deepmd/pt/model/model/spin_model.py b/deepmd/pt/model/model/spin_model.py index e974e63582..4e76a41fe1 100644 --- a/deepmd/pt/model/model/spin_model.py +++ b/deepmd/pt/model/model/spin_model.py @@ -15,6 +15,9 @@ from deepmd.pt.model.atomic_model import ( DPAtomicModel, ) +from deepmd.pt.utils.spin import ( + concat_switch_virtual, +) from deepmd.pt.utils.utils import ( to_torch_tensor, ) @@ -24,9 +27,6 @@ from deepmd.utils.spin import ( Spin, ) -from deepmd.pt.utils.spin import ( - concat_switch_virtual, -) from .make_model import ( make_model, diff --git a/deepmd/pt/utils/spin.py b/deepmd/pt/utils/spin.py index d940bda909..aaff2078df 100644 --- a/deepmd/pt/utils/spin.py +++ b/deepmd/pt/utils/spin.py @@ -1,4 +1,8 @@ -from typing import Optional +# SPDX-License-Identifier: LGPL-3.0-or-later +from typing import ( + Optional, +) + import torch @@ -24,12 +28,8 @@ def concat_switch_virtual( device=extended_tensor.device, ) extended_tensor_updated[:, :nloc] = extended_tensor[:, :nloc] - extended_tensor_updated[:, nloc : nloc + nloc] = extended_tensor_virtual[ - :, :nloc - ] - extended_tensor_updated[:, nloc + nloc : nloc + nall] = extended_tensor[ - :, nloc: - ] + extended_tensor_updated[:, nloc : nloc + nloc] = extended_tensor_virtual[:, :nloc] + extended_tensor_updated[:, nloc + nloc : nloc + nall] = extended_tensor[:, nloc:] extended_tensor_updated[:, nloc + nall :] = extended_tensor_virtual[:, nloc:] # nloc + nloc + nghost + nghost if recv_num is not None: @@ -59,4 +59,4 @@ def concat_switch_virtual( ] = extended_tensor_virtual[ :, nloc + origin_prefix_sum[i] : nloc + origin_prefix_sum[i + 1] ] - return extended_tensor_updated.view(out_shape) \ No newline at end of file + return extended_tensor_updated.view(out_shape) From 85c934b5b6be9955a1e2aaf25f1277b55c274e48 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Tue, 22 Oct 2024 12:00:06 +0800 Subject: [PATCH 20/94] Update spin_model.py --- deepmd/pt/model/model/spin_model.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/deepmd/pt/model/model/spin_model.py b/deepmd/pt/model/model/spin_model.py index 4e76a41fe1..982c0bf1bf 100644 --- a/deepmd/pt/model/model/spin_model.py +++ b/deepmd/pt/model/model/spin_model.py @@ -445,7 +445,7 @@ def forward_common_lower( fparam: Optional[torch.Tensor] = None, aparam: Optional[torch.Tensor] = None, do_atomic_virial: bool = False, - comm_dict: Optional[Dict[str, torch.Tensor]] = None, + comm_dict: Optional[dict[str, torch.Tensor]] = None, extra_nlist_sort: bool = False, ): nframes, nloc = nlist.shape[:2] @@ -583,7 +583,7 @@ def forward_lower( fparam: Optional[torch.Tensor] = None, aparam: Optional[torch.Tensor] = None, do_atomic_virial: bool = False, - comm_dict: Optional[Dict[str, torch.Tensor]] = None, + comm_dict: Optional[dict[str, torch.Tensor]] = None, ): model_ret = self.forward_common_lower( extended_coord, From 35fd1c6e3eb4ad3f0b8af4341d41cab63e129a32 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Tue, 22 Oct 2024 12:41:01 +0800 Subject: [PATCH 21/94] Update spin.py --- deepmd/pt/utils/spin.py | 29 ----------------------------- 1 file changed, 29 deletions(-) diff --git a/deepmd/pt/utils/spin.py b/deepmd/pt/utils/spin.py index aaff2078df..b22e0a0c13 100644 --- a/deepmd/pt/utils/spin.py +++ b/deepmd/pt/utils/spin.py @@ -10,7 +10,6 @@ def concat_switch_virtual( extended_tensor, extended_tensor_virtual, nloc: int, - recv_num: Optional[torch.Tensor] = None, ): """ Concat real and virtual extended tensors, and switch all the local ones to the first nloc * 2 atoms. @@ -31,32 +30,4 @@ def concat_switch_virtual( extended_tensor_updated[:, nloc : nloc + nloc] = extended_tensor_virtual[:, :nloc] extended_tensor_updated[:, nloc + nloc : nloc + nall] = extended_tensor[:, nloc:] extended_tensor_updated[:, nloc + nall :] = extended_tensor_virtual[:, nloc:] - # nloc + nloc + nghost + nghost - if recv_num is not None: - # recv_num : nswap * 1 - origin_recv_num = torch.div(recv_num, 2).to(torch.int) - prefix_sum = torch.cumsum(recv_num, dim=0) - prefix_sum = torch.cat((torch.tensor([0]), prefix_sum)) - # prefix_sum: (nswap+1) * 1 - origin_prefix_sum = torch.cumsum(origin_recv_num, dim=0) - origin_prefix_sum = torch.cat((torch.tensor([0]), origin_prefix_sum)) - # origin_prefix_sum: (nswap+1) * 1 - for i in range(recv_num.size(0)): - extended_tensor_updated[ - :, - nloc + nloc + prefix_sum[i] : nloc - + nloc - + prefix_sum[i] - + origin_recv_num[i], - ] = extended_tensor[ - :, nloc + origin_prefix_sum[i] : nloc + origin_prefix_sum[i + 1] - ] - extended_tensor_updated[ - :, - nloc + nloc + prefix_sum[i] + origin_recv_num[i] : nloc - + nloc - + prefix_sum[i + 1], - ] = extended_tensor_virtual[ - :, nloc + origin_prefix_sum[i] : nloc + origin_prefix_sum[i + 1] - ] return extended_tensor_updated.view(out_shape) From 11aeb178d6beb8eafdeb7bec52cac6b053493a44 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 22 Oct 2024 04:41:32 +0000 Subject: [PATCH 22/94] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/pt/utils/spin.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/deepmd/pt/utils/spin.py b/deepmd/pt/utils/spin.py index b22e0a0c13..285dcaf93e 100644 --- a/deepmd/pt/utils/spin.py +++ b/deepmd/pt/utils/spin.py @@ -1,7 +1,4 @@ # SPDX-License-Identifier: LGPL-3.0-or-later -from typing import ( - Optional, -) import torch From 6c5cb1df6d4bfbe79ba14b3f85b3940d74b26379 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Tue, 22 Oct 2024 22:04:00 +0800 Subject: [PATCH 23/94] add ut for spin c++ --- source/api_c/include/c_api.h | 160 +++++++++ source/api_c/include/deepmd.hpp | 198 ++++++++++++ source/api_c/src/c_api.cc | 164 ++++++++++ source/api_cc/include/DeepPot.h | 306 ++++++++++++++++++ source/api_cc/include/DeepPotPT.h | 57 ++++ source/api_cc/include/DeepPotTF.h | 40 +++ source/api_cc/src/DeepPot.cc | 168 ++++++++++ source/api_cc/src/DeepPotTF.cc | 111 +++++++ .../api_cc/tests/test_deeppot_dpa1_pt_spin.cc | 169 ++++++++++ source/lmp/pair_deepmd.cpp | 19 +- source/tests/infer/deeppot_dpa_spin.pth | Bin 0 -> 216708 bytes 11 files changed, 1387 insertions(+), 5 deletions(-) create mode 100644 source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc create mode 100644 source/tests/infer/deeppot_dpa_spin.pth diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h index 9e4631f2ac..a4bdb6f422 100644 --- a/source/api_c/include/c_api.h +++ b/source/api_c/include/c_api.h @@ -161,6 +161,42 @@ extern void DP_DeepPotCompute(DP_DeepPot* dp, double* atomic_energy, double* atomic_virial); +/** + * @brief Evaluate the energy, force, magnetic force and virial by using a DP with spin input. (double version) + * @attention The number of frames is assumed to be 1. + * @param[in] dp The DP to use. + * @param[in] natoms The number of atoms. + * @param[in] coord The coordinates of atoms. The array should be of size natoms + *x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be + *of size natoms x 3. + * @param[in] atype The atom types. The array should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size 9. Pass + *NULL if pbc is not used. + * @param[out] energy Output energy. + * @param[out] force Output force. The array should be of size natoms x 3. + * @param[out] force_mag Output magnetic force. The array should be of size natoms x 3. + * @param[out] virial Output virial. The array should be of size 9. + * @param[out] atomic_energy Output atomic energy. The array should be of size + *natoms. + * @param[out] atomic_virial Output atomic virial. The array should be of size + *natoms x 9. + * @warning The output arrays should be allocated before calling this function. + *Pass NULL if not required. + **/ +extern void DP_DeepPotComputeSP(DP_DeepPot* dp, + const int natom, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); + /** * @brief Evaluate the energy, force and virial by using a DP. (float version) * @attention The number of frames is assumed to be 1. @@ -192,6 +228,42 @@ extern void DP_DeepPotComputef(DP_DeepPot* dp, float* atomic_energy, float* atomic_virial); +/** + * @brief Evaluate the energy, force, magnetic force and virial by using a DP with spin input. (float version) + * @attention The number of frames is assumed to be 1. + * @param[in] dp The DP to use. + * @param[in] natoms The number of atoms. + * @param[in] coord The coordinates of atoms. The array should be of size natoms + *x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be + *of size natoms x 3. + * @param[in] atype The atom types. The array should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size 9. Pass + *NULL if pbc is not used. + * @param[out] energy Output energy. + * @param[out] force Output force. The array should be of size natoms x 3. + * @param[out] force_mag Output magnetic force. The array should be of size natoms x 3. + * @param[out] virial Output virial. The array should be of size 9. + * @param[out] atomic_energy Output atomic energy. The array should be of size + *natoms. + * @param[out] atomic_virial Output atomic virial. The array should be of size + *natoms x 9. + * @warning The output arrays should be allocated before calling this function. + *Pass NULL if not required. + **/ +extern void DP_DeepPotComputefSP(DP_DeepPot* dp, + const int natom, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); + /** * @brief Evaluate the energy, force and virial by using a DP with the neighbor *list. (double version) @@ -339,6 +411,50 @@ extern void DP_DeepPotCompute2(DP_DeepPot* dp, double* atomic_energy, double* atomic_virial); +/** + * @brief Evaluate the energy, force, magnetic force and virial by using a DP with spin input. (double version) + * @version 2 + * @param[in] dp The DP to use. + * @param[in] nframes The number of frames. + * @param[in] natoms The number of atoms. + * @param[in] coord The coordinates of atoms. The array should be of size natoms + *x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size + *nframes x natoms x 3. + * @param[in] atype The atom types. The array should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size 9. Pass + *NULL if pbc is not used. + * @param[in] fparam The frame parameters. The array can be of size nframes x + *dim_fparam. + * @param[in] aparam The atom parameters. The array can be of size nframes x + *dim_aparam. + * @param[out] energy Output energy. + * @param[out] force Output force. The array should be of size natoms x 3. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial Output virial. The array should be of size 9. + * @param[out] atomic_energy Output atomic energy. The array should be of size + *natoms. + * @param[out] atomic_virial Output atomic virial. The array should be of size + *natoms x 9. + * @warning The output arrays should be allocated before calling this function. + *Pass NULL if not required. + **/ +extern void DP_DeepPotCompute2SP(DP_DeepPot* dp, + const int nframes, + const int natom, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); + /** * @brief Evaluate the energy, force and virial by using a DP. (float version) * @version 2 @@ -378,6 +494,50 @@ extern void DP_DeepPotComputef2(DP_DeepPot* dp, float* atomic_energy, float* atomic_virial); +/** + * @brief Evaluate the energy, force, magnetic force and virial by using a DP with spin input. (float version) + * @version 2 + * @param[in] dp The DP to use. + * @param[in] nframes The number of frames. + * @param[in] natoms The number of atoms. + * @param[in] coord The coordinates of atoms. The array should be of size natoms + *x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size + *nframes x natoms x 3. + * @param[in] atype The atom types. The array should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size 9. Pass + *NULL if pbc is not used. + * @param[in] fparam The frame parameters. The array can be of size nframes x + *dim_fparam. + * @param[in] aparam The atom parameters. The array can be of size nframes x + *dim_aparam. + * @param[out] energy Output energy. + * @param[out] force Output force. The array should be of size natoms x 3. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial Output virial. The array should be of size 9. + * @param[out] atomic_energy Output atomic energy. The array should be of size + *natoms. + * @param[out] atomic_virial Output atomic virial. The array should be of size + *natoms x 9. + * @warning The output arrays should be allocated before calling this function. + *Pass NULL if not required. + **/ +extern void DP_DeepPotComputef2SP(DP_DeepPot* dp, + const int nframes, + const int natom, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); + /** * @brief Evaluate the energy, force and virial by using a DP with the neighbor *list. (double version) diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp index ca695b4a35..a952075789 100644 --- a/source/api_c/include/deepmd.hpp +++ b/source/api_c/include/deepmd.hpp @@ -95,6 +95,64 @@ inline void _DP_DeepPotCompute(DP_DeepPot *dp, energy, force, virial, atomic_energy, atomic_virial); } +// support spin +template +inline void _DP_DeepPotComputeSP(DP_DeepPot *dp, + const int nframes, + const int natom, + const FPTYPE *coord, + const FPTYPE *spin, + const int *atype, + const FPTYPE *cell, + const FPTYPE *fparam, + const FPTYPE *aparam, + double *energy, + FPTYPE *force, + FPTYPE *force_mag, + FPTYPE *virial, + FPTYPE *atomic_energy, + FPTYPE *atomic_virial); + +template <> +inline void _DP_DeepPotComputeSP(DP_DeepPot *dp, + const int nframes, + const int natom, + const double *coord, + const double *spin, + const int *atype, + const double *cell, + const double *fparam, + const double *aparam, + double *energy, + double *force, + double *force_mag, + double *virial, + double *atomic_energy, + double *atomic_virial) { + DP_DeepPotCompute2SP(dp, nframes, natom, coord, spin, atype, cell, fparam, aparam, + energy, force, force_mag, virial, atomic_energy, atomic_virial); +} + +template <> +inline void _DP_DeepPotComputeSP(DP_DeepPot *dp, + const int nframes, + const int natom, + const float *coord, + const float *spin, + const int *atype, + const float *cell, + const float *fparam, + const float *aparam, + double *energy, + float *force, + float *force_mag, + float *virial, + float *atomic_energy, + float *atomic_virial) { + DP_DeepPotComputef2SP(dp, nframes, natom, coord, spin, atype, cell, fparam, aparam, + energy, force, force_mag, virial, atomic_energy, atomic_virial); +} + template inline void _DP_DeepPotComputeNList(DP_DeepPot *dp, const int nframes, @@ -881,6 +939,71 @@ class DeepPot { nullptr, nullptr); DP_CHECK_OK(DP_DeepPotCheckOK, dp); }; + // support spin + /** + * @brief Evaluate the energy, force, magnetic force and virial by using this DP with spin input. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size + *nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9 (PBC) or empty (no PBC). + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @warning Natoms should not be zero when computing multiple frames. + **/ + template + void compute( + ENERGYVTYPE &ener, + std::vector &force, + std::vector &force_mag, + std::vector &virial, + const std::vector &coord, + const std::vector &spin, + const std::vector &atype, + const std::vector &box, + const std::vector &fparam = std::vector(), + const std::vector &aparam = std::vector()) { + unsigned int natoms = atype.size(); + unsigned int nframes = natoms > 0 ? coord.size() / natoms / 3 : 1; + assert(nframes * natoms * 3 == coord.size()); + if (!box.empty()) { + assert(box.size() == nframes * 9); + } + const VALUETYPE *coord_ = &coord[0]; + const VALUETYPE *spin_ = &spin[0]; + const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; + const int *atype_ = &atype[0]; + double *ener_ = _DP_Get_Energy_Pointer(ener, nframes); + force.resize(static_cast(nframes) * natoms * 3); + force_mag.resize(static_cast(nframes) * natoms * 3); + virial.resize(static_cast(nframes) * 9); + VALUETYPE *force_ = &force[0]; + VALUETYPE *force_mag_ = &force_mag[0]; + VALUETYPE *virial_ = &virial[0]; + std::vector fparam_, aparam_; + validate_fparam_aparam(nframes, natoms, fparam, aparam); + tile_fparam_aparam(fparam_, nframes, dfparam, fparam); + tile_fparam_aparam(aparam_, nframes, natoms * daparam, aparam); + const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; + const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; + + _DP_DeepPotComputeSP(dp, nframes, natoms, coord_, spin_, atype_, box_, + fparam__, aparam__, ener_, force_, force_mag_, virial_, + nullptr, nullptr); + DP_CHECK_OK(DP_DeepPotCheckOK, dp); + }; /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP. @@ -948,6 +1071,81 @@ class DeepPot { DP_CHECK_OK(DP_DeepPotCheckOK, dp); }; + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, and atomic virial + *by using this DP with spin input. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size + *nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9 (PBC) or empty (no PBC). + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @warning Natoms should not be zero when computing multiple frames. + **/ + template + void compute( + ENERGYVTYPE &ener, + std::vector &force, + std::vector &force_mag, + std::vector &virial, + std::vector &atom_energy, + std::vector &atom_virial, + const std::vector &coord, + const std::vector &spin, + const std::vector &atype, + const std::vector &box, + const std::vector &fparam = std::vector(), + const std::vector &aparam = std::vector()) { + unsigned int natoms = atype.size(); + unsigned int nframes = natoms > 0 ? coord.size() / natoms / 3 : 1; + assert(nframes * natoms * 3 == coord.size()); + if (!box.empty()) { + assert(box.size() == nframes * 9); + } + const VALUETYPE *coord_ = &coord[0]; + const VALUETYPE *spin_ = &spin[0]; + const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; + const int *atype_ = &atype[0]; + + double *ener_ = _DP_Get_Energy_Pointer(ener, nframes); + force.resize(static_cast(nframes) * natoms * 3); + force_mag.resize(static_cast(nframes) * natoms * 3); + virial.resize(static_cast(nframes) * 9); + atom_energy.resize(static_cast(nframes) * natoms); + atom_virial.resize(static_cast(nframes) * natoms * 9); + VALUETYPE *force_ = &force[0]; + VALUETYPE *force_mag_ = &force_mag[0]; + VALUETYPE *virial_ = &virial[0]; + VALUETYPE *atomic_ener_ = &atom_energy[0]; + VALUETYPE *atomic_virial_ = &atom_virial[0]; + std::vector fparam_, aparam_; + validate_fparam_aparam(nframes, natoms, fparam, aparam); + tile_fparam_aparam(fparam_, nframes, dfparam, fparam); + tile_fparam_aparam(aparam_, nframes, natoms * daparam, aparam); + const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; + const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; + + _DP_DeepPotCompute(dp, nframes, natoms, coord_, spin_, atype_, box_, + fparam__, aparam__, ener_, force_, force_mag_, virial_, + atomic_ener_, atomic_virial_); + DP_CHECK_OK(DP_DeepPotCheckOK, dp); + }; + /** * @brief Evaluate the energy, force and virial by using this DP with the *neighbor list. diff --git a/source/api_c/src/c_api.cc b/source/api_c/src/c_api.cc index cdc5c0698d..85166cb598 100644 --- a/source/api_c/src/c_api.cc +++ b/source/api_c/src/c_api.cc @@ -251,6 +251,98 @@ template void DP_DeepPotCompute_variant(DP_DeepPot* dp, float* virial, float* atomic_energy, float* atomic_virial); +// support spin +template +inline void DP_DeepPotCompute_variant_sp(DP_DeepPot* dp, + const int nframes, + const int natoms, + const VALUETYPE* coord, + const VALUETYPE* spin, + const int* atype, + const VALUETYPE* cell, + const VALUETYPE* fparam, + const VALUETYPE* aparam, + double* energy, + VALUETYPE* force, + VALUETYPE* force_mag, + VALUETYPE* virial, + VALUETYPE* atomic_energy, + VALUETYPE* atomic_virial) { + // init C++ vectors from C arrays + std::vector coord_(coord, coord + nframes * natoms * 3); + std::vector spin_(spin, spin + nframes * natoms * 3); + std::vector atype_(atype, atype + natoms); + std::vector cell_; + if (cell) { + // pbc + cell_.assign(cell, cell + nframes * 9); + } + std::vector fparam_; + if (fparam) { + fparam_.assign(fparam, fparam + nframes * dp->dfparam); + } + std::vector aparam_; + if (aparam) { + aparam_.assign(aparam, aparam + nframes * natoms * dp->daparam); + } + std::vector e; + std::vector f, fm, v, ae, av; + + DP_REQUIRES_OK(dp, dp->dp.compute(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, + fparam_, aparam_)); + // copy from C++ vectors to C arrays, if not NULL pointer + if (energy) { + std::copy(e.begin(), e.end(), energy); + } + if (force) { + std::copy(f.begin(), f.end(), force); + } + if (force_mag) { + std::copy(fm.begin(), fm.end(), force_mag); + } + if (virial) { + std::copy(v.begin(), v.end(), virial); + } + if (atomic_energy) { + std::copy(ae.begin(), ae.end(), atomic_energy); + } + if (atomic_virial) { + std::copy(av.begin(), av.end(), atomic_virial); + } +} + +template void DP_DeepPotCompute_variant_sp(DP_DeepPot* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); + +template void DP_DeepPotCompute_variant_sp(DP_DeepPot* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); + template inline void DP_DeepPotComputeNList_variant(DP_DeepPot* dp, @@ -1229,6 +1321,22 @@ void DP_DeepPotCompute(DP_DeepPot* dp, NULL, energy, force, virial, atomic_energy, atomic_virial); } +void DP_DeepPotComputeSP(DP_DeepPot* dp, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial) { + DP_DeepPotCompute_variant_sp(dp, 1, natoms, coord, spin, atype, cell, NULL, + NULL, energy, force, force_mag, virial, atomic_energy, + atomic_virial); +} void DP_DeepPotComputef(DP_DeepPot* dp, const int natoms, @@ -1245,6 +1353,23 @@ void DP_DeepPotComputef(DP_DeepPot* dp, atomic_virial); } +void DP_DeepPotComputefSP(DP_DeepPot* dp, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial) { + DP_DeepPotCompute_variant_sp(dp, 1, natoms, coord, spin, atype, cell, NULL, + NULL, energy, force, force_mag, virial, atomic_energy, + atomic_virial); +} + void DP_DeepPotComputeNList(DP_DeepPot* dp, const int natoms, const double* coord, @@ -1339,6 +1464,25 @@ void DP_DeepPotCompute2(DP_DeepPot* dp, fparam, aparam, energy, force, virial, atomic_energy, atomic_virial); } +void DP_DeepPotCompute2SP(DP_DeepPot* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial) { + DP_DeepPotCompute_variant_sp(dp, nframes, natoms, coord, spin, atype, cell, + fparam, aparam, energy, force, force_mag, virial, + atomic_energy, atomic_virial); +} void DP_DeepPotComputef2(DP_DeepPot* dp, const int nframes, @@ -1358,6 +1502,26 @@ void DP_DeepPotComputef2(DP_DeepPot* dp, atomic_energy, atomic_virial); } +void DP_DeepPotComputef2SP(DP_DeepPot* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial) { + DP_DeepPotCompute_variant_sp(dp, nframes, natoms, coord, spin, atype, cell, + fparam, aparam, energy, force, force_mag, virial, + atomic_energy, atomic_virial); +} + void DP_DeepPotComputeNList2(DP_DeepPot* dp, const int nframes, const int natoms, diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h index d906546ee4..9173470dec 100644 --- a/source/api_cc/include/DeepPot.h +++ b/source/api_cc/include/DeepPot.h @@ -87,6 +87,64 @@ class DeepPotBase { const std::vector& aparam, const bool atomic) = 0; /** @} */ + + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, and atomic virial + *by using this DP with spin input. + * @note The double precision interface is used by i-PI, GROMACS, ABACUS, and + *CP2k. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size + *nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @param[in] atomic Request atomic energy and virial if atomic is true. + * @{ + **/ + virtual void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) = 0; + virtual void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) = 0; + /** @} */ + /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP. @@ -143,6 +201,39 @@ class DeepPotBase { const std::vector& fparam, const std::vector& aparam, const bool atomic) = 0; + /** @} */ + + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, and atomic virial + *by using this DP with spin input. + * @note The double precision interface is used by LAMMPS and AMBER. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size + *nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] nghost The number of ghost atoms. + * @param[in] lmp_list The input neighbour list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @param[in] atomic Request atomic energy and virial if atomic is true. + * @{ + **/ virtual void computew(std::vector& ener, std::vector& force, std::vector& force_mag, @@ -343,6 +434,53 @@ class DeepPot { const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); /** @} */ + /** + * @brief Evaluate the energy, force, magnetic force and virial by using this DP with spin input. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size + *nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @{ + **/ + template + void compute(ENERGYTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + template + void compute(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + /** @} */ + /** * @brief Evaluate the energy, force and virial by using this DP. * @param[out] ener The system energy. @@ -390,6 +528,33 @@ class DeepPot { const int& ago, const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); + /** @} */ + /** + * @brief Evaluate the energy, force, magnetic force and virial by using this DP with spin input. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size + *nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] nghost The number of ghost atoms. + * @param[in] inlist The input neighbour list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @{ + **/ template void compute(ENERGYTYPE& ener, std::vector& force, @@ -466,6 +631,60 @@ class DeepPot { const std::vector& aparam = std::vector()); /** @} */ + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, and atomic virial + *by using this DP with spin input. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size + *nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @{ + **/ + template + void compute(ENERGYTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + template + void compute(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + /** @} */ + /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP. @@ -520,6 +739,37 @@ class DeepPot { const int& ago, const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); + /** @} */ + + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, and atomic virial + *by using this DP with spin input. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size + *nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] nghost The number of ghost atoms. + * @param[in] lmp_list The input neighbour list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @{ + **/ template void compute(ENERGYTYPE& ener, std::vector& force, @@ -824,6 +1074,33 @@ class DeepPotModelDevi { const int& ago, const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); + + /** + * @brief Evaluate the energy, force, magnetic force and virial by using these DP models with spin input. + * @param[out] all_ener The system energies of all models. + * @param[out] all_force The forces on each atom of all models. + * @param[out] all_force_mag The magnetic forces on each atom of all models. + * @param[out] all_virial The virials of all models. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size + *nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] nghost The number of ghost atoms. + * @param[in] lmp_list The input neighbour list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. dim_aparam. Then all frames and atoms are provided with the + *same aparam. + **/ template void compute(std::vector& all_ener, std::vector >& all_force, @@ -879,6 +1156,35 @@ class DeepPotModelDevi { const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, and atomic virial + *by using these DP models with spin input. + * @param[out] all_ener The system energies of all models. + * @param[out] all_force The forces on each atom of all models. + * @param[out] all_force_mag The magnetic forces on each atom of all models. + * @param[out] all_virial The virials of all models. + * @param[out] all_atom_energy The atomic energies of all models. + * @param[out] all_atom_virial The atomic virials of all models. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size + *nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] nghost The number of ghost atoms. + * @param[in] lmp_list The input neighbour list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. dim_aparam. Then all frames and atoms are provided with the + *same aparam. + **/ template void compute(std::vector& all_ener, std::vector >& all_force, diff --git a/source/api_cc/include/DeepPotPT.h b/source/api_cc/include/DeepPotPT.h index 83915e60a2..39a2e43488 100644 --- a/source/api_cc/include/DeepPotPT.h +++ b/source/api_cc/include/DeepPotPT.h @@ -74,6 +74,33 @@ class DeepPotPT : public DeepPotBase { const std::vector& fparam, const std::vector& aparam, const bool atomic); + + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, and atomic virial + *by using this DP with spin input. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size + *nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @param[in] atomic Whether to compute the atomic energy and virial. + **/ template void compute(ENERGYVTYPE& ener, std::vector& force, @@ -129,6 +156,36 @@ class DeepPotPT : public DeepPotBase { const std::vector& fparam, const std::vector& aparam, const bool atomic); + + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, and atomic virial + *by using this DP with spin input. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size + *nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] nghost The number of ghost atoms. + * @param[in] lmp_list The input neighbour list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @param[in] atomic Whether to compute the atomic energy and virial. + **/ template void compute(ENERGYVTYPE& ener, std::vector& force, diff --git a/source/api_cc/include/DeepPotTF.h b/source/api_cc/include/DeepPotTF.h index 4fe53d58c2..5f4cefe05a 100644 --- a/source/api_cc/include/DeepPotTF.h +++ b/source/api_cc/include/DeepPotTF.h @@ -74,6 +74,20 @@ class DeepPotTF : public DeepPotBase { const std::vector& fparam, const std::vector& aparam, const bool atomic); + template + void compute(ENERGYVTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP. @@ -251,6 +265,32 @@ class DeepPotTF : public DeepPotBase { const std::vector& fparam, const std::vector& aparam, const bool atomic); + void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); void computew(std::vector& ener, std::vector& force, std::vector& virial, diff --git a/source/api_cc/src/DeepPot.cc b/source/api_cc/src/DeepPot.cc index 03c90efc67..3af999b641 100644 --- a/source/api_cc/src/DeepPot.cc +++ b/source/api_cc/src/DeepPot.cc @@ -134,6 +134,86 @@ template void DeepPot::compute(std::vector& dener, const std::vector& fparam, const std::vector& aparam); +// support spin +template +void DeepPot::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_) { + std::vector dener_; + std::vector datom_energy_, datom_virial_; + dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, + dspin_, datype_, dbox, fparam_, aparam_, false); + dener = dener_[0]; +} + +template +void DeepPot::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_) { + std::vector datom_energy_, datom_virial_; + dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, + dspin_, datype_, dbox, fparam_, aparam_, false); +} + +template void DeepPot::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepPot::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepPot::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepPot::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + + template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, @@ -392,6 +472,94 @@ template void DeepPot::compute(std::vector& dener, const std::vector& fparam, const std::vector& aparam); +// support spin +template +void DeepPot::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_) { + std::vector dener_; + dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, + dspin_, datype_, dbox, fparam_, aparam_, true); + dener = dener_[0]; +} +template +void DeepPot::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_) { + dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, + dspin_, datype_, dbox, fparam_, aparam_, true); +} +template void DeepPot::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepPot::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepPot::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepPot::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + + template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, diff --git a/source/api_cc/src/DeepPotTF.cc b/source/api_cc/src/DeepPotTF.cc index ba8caa3bb4..882e1a55f0 100644 --- a/source/api_cc/src/DeepPotTF.cc +++ b/source/api_cc/src/DeepPotTF.cc @@ -680,6 +680,84 @@ template void DeepPotTF::compute>( const std::vector& fparam, const std::vector& aparam, const bool atomic); +// support spin +template +void DeepPotTF::compute(ENERGYVTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_, + const bool atomic) { + std::cout<<"not support"<( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + +template void DeepPotTF::compute( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + +template void DeepPotTF::compute>( + std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + +template void DeepPotTF::compute>( + std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + template void DeepPotTF::compute(ENERGYVTYPE& dener, @@ -1162,6 +1240,39 @@ void DeepPotTF::computew(std::vector& ener, compute(ener, force, virial, atom_energy, atom_virial, coord, atype, box, fparam, aparam, atomic); } +// support spin +void DeepPotTF::computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, atype, box, + fparam, aparam, atomic); +} +void DeepPotTF::computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, atype, box, + fparam, aparam, atomic); +} void DeepPotTF::computew(std::vector& ener, std::vector& force, std::vector& virial, diff --git a/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc b/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc new file mode 100644 index 0000000000..538794517f --- /dev/null +++ b/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc @@ -0,0 +1,169 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#include +#include +#include +#include + +#include +#include +#include +#include + +#include "DeepPot.h" +#include "neighbor_list.h" +#include "test_utils.h" + +// 1e-10 cannot pass; unclear bug or not +#undef EPSILON +#define EPSILON (std::is_same::value ? 1e-7 : 1e-1) + +template +class TestInferDeepPotDpaPtSpin : public ::testing::Test { + protected: + std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, + 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + std::vector spin = {0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., + 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0.}; + + std::vector atype = {0, 1, 1, 0, 1, 1}; + std::vector box = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; + // Generated by the following Python code: + // import numpy as np + // from deepmd.infer import DeepPot + // coord = np.array([ + // 12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + // 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, + // 3.51, 2.51, 2.60, 4.27, 3.22, 1.56 + // ]).reshape(1, -1) + // spin = np.array([ + // 0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., + // 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0. + // ]).reshape(1, -1) + // atype = np.array([0, 1, 1, 0, 1, 1]) + // box = np.array([13., 0., 0., 0., 13., 0., 0., 0., 13.]).reshape(1, -1) + // dp = DeepPot("deeppot_dpa_spin.pth") + // e, f, _, ae, _, fm, _ = dp.eval(coord, box, atype, atomic=True, spin=spin) + // np.set_printoptions(precision=16) + // print(f"{e.ravel()=} {f.ravel()=} {fm.ravel()=} {ae.ravel()=}") + + std::vector expected_e = { + -5.835211567762678, -5.071189078159807, -5.044361601406714, + -5.582324154346981, -5.059906899269188, -5.074135576182056}; + std::vector expected_f = { + -0.0619881702551019, 0.0646720543680939, 0.2137632336140025, + 0.037800173877136 , -0.096327623008356 , -0.1531911892384847, + -0.112204927558682 , 0.0299145670766557, -0.0589474826303666, + 0.2278904556868233, 0.0382061907026398, 0.0888060647788163, + -0.0078898845686437, 0.0019385598635839, -0.0791616129664364, + -0.083607647181527 , -0.0384037490026167, -0.0112690135575317}; + std::vector expected_fm = { + -3.0778301386623275, -1.3135930534661662, -0.8332043979367366, + 0.0, 0.0, 0.0, + 0.0, 0.0, 0.0, + -0.5452347545527696, -0.2051506559632127, -0.4908015055951312, + 0.0, 0.0, 0.0, + 0.0, 0.0, 0.0,}; + + int natoms; + double expected_tot_e; + // std::vector expected_tot_v; + + deepmd::DeepPot dp; + + void SetUp() override { + dp.init("../../tests/infer/deeppot_dpa_spin.pth"); + + natoms = expected_e.size(); + EXPECT_EQ(natoms * 3, expected_f.size()); + EXPECT_EQ(natoms * 3, expected_fm.size()); + // EXPECT_EQ(natoms * 9, expected_v.size()); + expected_tot_e = 0.; + // expected_tot_v.resize(9); + // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); + for (int ii = 0; ii < natoms; ++ii) { + expected_tot_e += expected_e[ii]; + } + // for (int ii = 0; ii < natoms; ++ii) { + // for (int dd = 0; dd < 9; ++dd) { + // expected_tot_v[dd] += expected_v[ii * 9 + dd]; + // } + // } + }; + + void TearDown() override {}; +}; + +TYPED_TEST_SUITE(TestInferDeepPotDpaPtSpin, ValueTypes); + +TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist) { + using VALUETYPE = TypeParam; + const std::vector& coord = this->coord; + const std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::DeepPot& dp = this->dp; + double ener; + std::vector force, force_mag, virial; + dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } +} + +TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist_atomic) { + using VALUETYPE = TypeParam; + const std::vector& coord = this->coord; + const std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::DeepPot& dp = this->dp; + double ener; + std::vector force, force_mag, virial, atom_ener, atom_vir; + dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, atype, box); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + EXPECT_EQ(atom_ener.size(), natoms); + // EXPECT_EQ(atom_vir.size(), natoms * 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } + for (int ii = 0; ii < natoms; ++ii) { + EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); + } + // for (int ii = 0; ii < natoms * 9; ++ii) { + // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); + // } +} diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index d3971691a2..6df66ff8ed 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -893,11 +893,20 @@ void PairDeepMD::compute(int eflag, int vflag) { } } else { if (numb_models == 1) { - // need support for spin - try { - deep_pot.compute(dener, dforce, dvirial, dcoord, dtype, dbox); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); + if (!atom->sp_flag) { + try { + deep_pot.compute(dener, dforce, dvirial, dcoord, dtype, dbox); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + } else { + try { + const vector &dcoord_const = dcoord; + const vector &dspin_const = dspin; + deep_pot.compute(dener, dforce, dforce_mag, dvirial, dcoord_const, dspin_const, dtype, dbox); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } } } else { error->all(FLERR, "Serial version does 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zgHqc-R>LnH8ol%f#go<%!dbwv9h^TaSAtt|U_>TYkckLmyEh6Ge$|tR)(TL%GJt%(zXc1jJ9tcXlj?6^5ML<{fPhaNc;O**( zvXe!SR_-^FSqX?41NDJ z9fG#(6_mV1fItY$THsM{TizcLkk<0dc30mUaQGe)wOiy3WU6Jfn+$@s3)9zVs}bAn z%gw(+NLp)5J$-x{INMl2FD(JHjKyta>ZP-7vB`dXMG!@{dvEqIIM4FHm6YF;)axSoxB2Nbvffgn!O?T*(676=lNhadx(IF8Q$#zb0O zMb_RKX5hQ`z#)1t&cLDHdM8OehoMB(S(i(SB2p9Lkngd=E82vkpq}A@(9MjSc z73fzDeS?aLsViq(mG9?t~M-y_RJx2 zaL@YRBmR|xHzG9ZUX)ny4Cwwsi5wg&_IDTw)h=Byt2WZP4b~7KT!xQjR!JjsFT=s| zKgBK)-X49Zz7LS$GJGtyNhZc~yl-%Y2l!LUQYh-%aBEYNPK!$f;amv4BLmZtEgnErkcpqq}&STOGHhph#*$Bv#4ePF%CV`{yU7M)%sd8 zgvWz9#wb|)08?wcw8P-{xG`W=<;O}Ag0gWrN7r2p5EKQL$l$93jz-HbowSObU(uB< zv=C$sCZKQ?A~wI|`S*NWe3z%4Gs*=)#mm@N@*7q|kRupa!Bsf8EWdQpDh!NG`Xqq! zSimU`k1E*1zvS`7NE5Gg5m`?KK^n8^(=1kCJxVa>hewqMNBqX zxL&95|3|(!viY}PKswW8m%4o9UJ$Og}O-33KEa_d0Rk&+K2ocG?mB9eF%uxfTJPJ#tf}ecPE~{YDb+2cm z{ImxYze9|0jb;H1Q-7!K-k$Dg-1BJ(SE=z|I1L}^e#ux~$)szK|KdXU!ri{6|HrWy zH5b1kyvUkR4*nB Date: Tue, 22 Oct 2024 14:04:55 +0000 Subject: [PATCH 24/94] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/api_c/include/c_api.h | 130 ++++++----- source/api_c/include/deepmd.hpp | 121 +++++----- source/api_c/src/c_api.cc | 213 +++++++++--------- source/api_cc/include/DeepPot.h | 61 ++--- source/api_cc/include/DeepPotPT.h | 24 +- source/api_cc/src/DeepPot.cc | 22 +- source/api_cc/src/DeepPotTF.cc | 11 +- .../api_cc/tests/test_deeppot_dpa1_pt_spin.cc | 50 ++-- source/lmp/pair_deepmd.cpp | 3 +- 9 files changed, 331 insertions(+), 304 deletions(-) diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h index a4bdb6f422..7826e9aa18 100644 --- a/source/api_c/include/c_api.h +++ b/source/api_c/include/c_api.h @@ -162,20 +162,22 @@ extern void DP_DeepPotCompute(DP_DeepPot* dp, double* atomic_virial); /** - * @brief Evaluate the energy, force, magnetic force and virial by using a DP with spin input. (double version) + * @brief Evaluate the energy, force, magnetic force and virial by using a DP + *with spin input. (double version) * @attention The number of frames is assumed to be 1. * @param[in] dp The DP to use. * @param[in] natoms The number of atoms. * @param[in] coord The coordinates of atoms. The array should be of size natoms *x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be *of size natoms x 3. * @param[in] atype The atom types. The array should contain natoms ints. * @param[in] box The cell of the region. The array should be of size 9. Pass *NULL if pbc is not used. * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. - * @param[out] force_mag Output magnetic force. The array should be of size natoms x 3. + * @param[out] force_mag Output magnetic force. The array should be of size + *natoms x 3. * @param[out] virial Output virial. The array should be of size 9. * @param[out] atomic_energy Output atomic energy. The array should be of size *natoms. @@ -185,17 +187,17 @@ extern void DP_DeepPotCompute(DP_DeepPot* dp, *Pass NULL if not required. **/ extern void DP_DeepPotComputeSP(DP_DeepPot* dp, - const int natom, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial); + const int natom, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); /** * @brief Evaluate the energy, force and virial by using a DP. (float version) @@ -229,20 +231,22 @@ extern void DP_DeepPotComputef(DP_DeepPot* dp, float* atomic_virial); /** - * @brief Evaluate the energy, force, magnetic force and virial by using a DP with spin input. (float version) + * @brief Evaluate the energy, force, magnetic force and virial by using a DP + *with spin input. (float version) * @attention The number of frames is assumed to be 1. * @param[in] dp The DP to use. * @param[in] natoms The number of atoms. * @param[in] coord The coordinates of atoms. The array should be of size natoms *x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be *of size natoms x 3. * @param[in] atype The atom types. The array should contain natoms ints. * @param[in] box The cell of the region. The array should be of size 9. Pass *NULL if pbc is not used. * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. - * @param[out] force_mag Output magnetic force. The array should be of size natoms x 3. + * @param[out] force_mag Output magnetic force. The array should be of size + *natoms x 3. * @param[out] virial Output virial. The array should be of size 9. * @param[out] atomic_energy Output atomic energy. The array should be of size *natoms. @@ -252,17 +256,17 @@ extern void DP_DeepPotComputef(DP_DeepPot* dp, *Pass NULL if not required. **/ extern void DP_DeepPotComputefSP(DP_DeepPot* dp, - const int natom, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial); + const int natom, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); /** * @brief Evaluate the energy, force and virial by using a DP with the neighbor @@ -412,15 +416,16 @@ extern void DP_DeepPotCompute2(DP_DeepPot* dp, double* atomic_virial); /** - * @brief Evaluate the energy, force, magnetic force and virial by using a DP with spin input. (double version) + * @brief Evaluate the energy, force, magnetic force and virial by using a DP + *with spin input. (double version) * @version 2 * @param[in] dp The DP to use. * @param[in] nframes The number of frames. * @param[in] natoms The number of atoms. * @param[in] coord The coordinates of atoms. The array should be of size natoms *x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size - *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be + *of size nframes x natoms x 3. * @param[in] atype The atom types. The array should contain natoms ints. * @param[in] box The cell of the region. The array should be of size 9. Pass *NULL if pbc is not used. @@ -440,20 +445,20 @@ extern void DP_DeepPotCompute2(DP_DeepPot* dp, *Pass NULL if not required. **/ extern void DP_DeepPotCompute2SP(DP_DeepPot* dp, - const int nframes, - const int natom, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - const double* fparam, - const double* aparam, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial); + const int nframes, + const int natom, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); /** * @brief Evaluate the energy, force and virial by using a DP. (float version) @@ -495,15 +500,16 @@ extern void DP_DeepPotComputef2(DP_DeepPot* dp, float* atomic_virial); /** - * @brief Evaluate the energy, force, magnetic force and virial by using a DP with spin input. (float version) + * @brief Evaluate the energy, force, magnetic force and virial by using a DP + *with spin input. (float version) * @version 2 * @param[in] dp The DP to use. * @param[in] nframes The number of frames. * @param[in] natoms The number of atoms. * @param[in] coord The coordinates of atoms. The array should be of size natoms *x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size - *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be + *of size nframes x natoms x 3. * @param[in] atype The atom types. The array should contain natoms ints. * @param[in] box The cell of the region. The array should be of size 9. Pass *NULL if pbc is not used. @@ -523,20 +529,20 @@ extern void DP_DeepPotComputef2(DP_DeepPot* dp, *Pass NULL if not required. **/ extern void DP_DeepPotComputef2SP(DP_DeepPot* dp, - const int nframes, - const int natom, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - const float* fparam, - const float* aparam, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial); + const int nframes, + const int natom, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); /** * @brief Evaluate the energy, force and virial by using a DP with the neighbor diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp index a952075789..ede64be1bb 100644 --- a/source/api_c/include/deepmd.hpp +++ b/source/api_c/include/deepmd.hpp @@ -98,59 +98,61 @@ inline void _DP_DeepPotCompute(DP_DeepPot *dp, // support spin template inline void _DP_DeepPotComputeSP(DP_DeepPot *dp, - const int nframes, - const int natom, - const FPTYPE *coord, - const FPTYPE *spin, - const int *atype, - const FPTYPE *cell, - const FPTYPE *fparam, - const FPTYPE *aparam, - double *energy, - FPTYPE *force, - FPTYPE *force_mag, - FPTYPE *virial, - FPTYPE *atomic_energy, - FPTYPE *atomic_virial); + const int nframes, + const int natom, + const FPTYPE *coord, + const FPTYPE *spin, + const int *atype, + const FPTYPE *cell, + const FPTYPE *fparam, + const FPTYPE *aparam, + double *energy, + FPTYPE *force, + FPTYPE *force_mag, + FPTYPE *virial, + FPTYPE *atomic_energy, + FPTYPE *atomic_virial); template <> inline void _DP_DeepPotComputeSP(DP_DeepPot *dp, - const int nframes, - const int natom, - const double *coord, - const double *spin, - const int *atype, - const double *cell, - const double *fparam, - const double *aparam, - double *energy, - double *force, - double *force_mag, - double *virial, - double *atomic_energy, - double *atomic_virial) { - DP_DeepPotCompute2SP(dp, nframes, natom, coord, spin, atype, cell, fparam, aparam, - energy, force, force_mag, virial, atomic_energy, atomic_virial); + const int nframes, + const int natom, + const double *coord, + const double *spin, + const int *atype, + const double *cell, + const double *fparam, + const double *aparam, + double *energy, + double *force, + double *force_mag, + double *virial, + double *atomic_energy, + double *atomic_virial) { + DP_DeepPotCompute2SP(dp, nframes, natom, coord, spin, atype, cell, fparam, + aparam, energy, force, force_mag, virial, atomic_energy, + atomic_virial); } template <> inline void _DP_DeepPotComputeSP(DP_DeepPot *dp, - const int nframes, - const int natom, - const float *coord, - const float *spin, - const int *atype, - const float *cell, - const float *fparam, - const float *aparam, - double *energy, - float *force, - float *force_mag, - float *virial, - float *atomic_energy, - float *atomic_virial) { - DP_DeepPotComputef2SP(dp, nframes, natom, coord, spin, atype, cell, fparam, aparam, - energy, force, force_mag, virial, atomic_energy, atomic_virial); + const int nframes, + const int natom, + const float *coord, + const float *spin, + const int *atype, + const float *cell, + const float *fparam, + const float *aparam, + double *energy, + float *force, + float *force_mag, + float *virial, + float *atomic_energy, + float *atomic_virial) { + DP_DeepPotComputef2SP(dp, nframes, natom, coord, spin, atype, cell, fparam, + aparam, energy, force, force_mag, virial, atomic_energy, + atomic_virial); } template @@ -941,15 +943,16 @@ class DeepPot { }; // support spin /** - * @brief Evaluate the energy, force, magnetic force and virial by using this DP with spin input. + * @brief Evaluate the energy, force, magnetic force and virial by using this + *DP with spin input. * @param[out] ener The system energy. * @param[out] force The force on each atom. * @param[out] force_mag The magnetic force on each atom. * @param[out] virial The virial. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size - *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9 (PBC) or empty (no PBC). @@ -999,9 +1002,9 @@ class DeepPot { const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotComputeSP(dp, nframes, natoms, coord_, spin_, atype_, box_, - fparam__, aparam__, ener_, force_, force_mag_, virial_, - nullptr, nullptr); + _DP_DeepPotComputeSP(dp, nframes, natoms, coord_, spin_, atype_, + box_, fparam__, aparam__, ener_, force_, + force_mag_, virial_, nullptr, nullptr); DP_CHECK_OK(DP_DeepPotCheckOK, dp); }; /** @@ -1072,8 +1075,8 @@ class DeepPot { }; /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, and atomic virial - *by using this DP with spin input. + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using this DP with spin input. * @param[out] ener The system energy. * @param[out] force The force on each atom. * @param[out] force_mag The magnetic force on each atom. @@ -1082,8 +1085,8 @@ class DeepPot { * @param[out] atom_virial The atomic virial. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size - *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9 (PBC) or empty (no PBC). @@ -1140,9 +1143,9 @@ class DeepPot { const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotCompute(dp, nframes, natoms, coord_, spin_, atype_, box_, - fparam__, aparam__, ener_, force_, force_mag_, virial_, - atomic_ener_, atomic_virial_); + _DP_DeepPotCompute( + dp, nframes, natoms, coord_, spin_, atype_, box_, fparam__, aparam__, + ener_, force_, force_mag_, virial_, atomic_ener_, atomic_virial_); DP_CHECK_OK(DP_DeepPotCheckOK, dp); }; diff --git a/source/api_c/src/c_api.cc b/source/api_c/src/c_api.cc index 85166cb598..f54e89fdc0 100644 --- a/source/api_c/src/c_api.cc +++ b/source/api_c/src/c_api.cc @@ -254,20 +254,20 @@ template void DP_DeepPotCompute_variant(DP_DeepPot* dp, // support spin template inline void DP_DeepPotCompute_variant_sp(DP_DeepPot* dp, - const int nframes, - const int natoms, - const VALUETYPE* coord, - const VALUETYPE* spin, - const int* atype, - const VALUETYPE* cell, - const VALUETYPE* fparam, - const VALUETYPE* aparam, - double* energy, - VALUETYPE* force, - VALUETYPE* force_mag, - VALUETYPE* virial, - VALUETYPE* atomic_energy, - VALUETYPE* atomic_virial) { + const int nframes, + const int natoms, + const VALUETYPE* coord, + const VALUETYPE* spin, + const int* atype, + const VALUETYPE* cell, + const VALUETYPE* fparam, + const VALUETYPE* aparam, + double* energy, + VALUETYPE* force, + VALUETYPE* force_mag, + VALUETYPE* virial, + VALUETYPE* atomic_energy, + VALUETYPE* atomic_virial) { // init C++ vectors from C arrays std::vector coord_(coord, coord + nframes * natoms * 3); std::vector spin_(spin, spin + nframes * natoms * 3); @@ -288,8 +288,8 @@ inline void DP_DeepPotCompute_variant_sp(DP_DeepPot* dp, std::vector e; std::vector f, fm, v, ae, av; - DP_REQUIRES_OK(dp, dp->dp.compute(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, - fparam_, aparam_)); + DP_REQUIRES_OK(dp, dp->dp.compute(e, f, fm, v, ae, av, coord_, spin_, atype_, + cell_, fparam_, aparam_)); // copy from C++ vectors to C arrays, if not NULL pointer if (energy) { std::copy(e.begin(), e.end(), energy); @@ -312,37 +312,36 @@ inline void DP_DeepPotCompute_variant_sp(DP_DeepPot* dp, } template void DP_DeepPotCompute_variant_sp(DP_DeepPot* dp, - const int nframes, - const int natoms, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - const double* fparam, - const double* aparam, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial); + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); template void DP_DeepPotCompute_variant_sp(DP_DeepPot* dp, - const int nframes, - const int natoms, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - const float* fparam, - const float* aparam, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial); - + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); template inline void DP_DeepPotComputeNList_variant(DP_DeepPot* dp, @@ -1322,20 +1321,20 @@ void DP_DeepPotCompute(DP_DeepPot* dp, atomic_virial); } void DP_DeepPotComputeSP(DP_DeepPot* dp, - const int natoms, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial) { - DP_DeepPotCompute_variant_sp(dp, 1, natoms, coord, spin, atype, cell, NULL, - NULL, energy, force, force_mag, virial, atomic_energy, - atomic_virial); + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial) { + DP_DeepPotCompute_variant_sp(dp, 1, natoms, coord, spin, atype, cell, + NULL, NULL, energy, force, force_mag, + virial, atomic_energy, atomic_virial); } void DP_DeepPotComputef(DP_DeepPot* dp, @@ -1354,20 +1353,20 @@ void DP_DeepPotComputef(DP_DeepPot* dp, } void DP_DeepPotComputefSP(DP_DeepPot* dp, - const int natoms, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial) { - DP_DeepPotCompute_variant_sp(dp, 1, natoms, coord, spin, atype, cell, NULL, - NULL, energy, force, force_mag, virial, atomic_energy, - atomic_virial); + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial) { + DP_DeepPotCompute_variant_sp(dp, 1, natoms, coord, spin, atype, cell, + NULL, NULL, energy, force, force_mag, + virial, atomic_energy, atomic_virial); } void DP_DeepPotComputeNList(DP_DeepPot* dp, @@ -1465,23 +1464,23 @@ void DP_DeepPotCompute2(DP_DeepPot* dp, atomic_energy, atomic_virial); } void DP_DeepPotCompute2SP(DP_DeepPot* dp, - const int nframes, - const int natoms, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - const double* fparam, - const double* aparam, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial) { - DP_DeepPotCompute_variant_sp(dp, nframes, natoms, coord, spin, atype, cell, - fparam, aparam, energy, force, force_mag, virial, - atomic_energy, atomic_virial); + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial) { + DP_DeepPotCompute_variant_sp( + dp, nframes, natoms, coord, spin, atype, cell, fparam, aparam, energy, + force, force_mag, virial, atomic_energy, atomic_virial); } void DP_DeepPotComputef2(DP_DeepPot* dp, @@ -1503,23 +1502,23 @@ void DP_DeepPotComputef2(DP_DeepPot* dp, } void DP_DeepPotComputef2SP(DP_DeepPot* dp, - const int nframes, - const int natoms, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - const float* fparam, - const float* aparam, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial) { - DP_DeepPotCompute_variant_sp(dp, nframes, natoms, coord, spin, atype, cell, - fparam, aparam, energy, force, force_mag, virial, - atomic_energy, atomic_virial); + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial) { + DP_DeepPotCompute_variant_sp( + dp, nframes, natoms, coord, spin, atype, cell, fparam, aparam, energy, + force, force_mag, virial, atomic_energy, atomic_virial); } void DP_DeepPotComputeNList2(DP_DeepPot* dp, diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h index 9173470dec..eaf9995794 100644 --- a/source/api_cc/include/DeepPot.h +++ b/source/api_cc/include/DeepPot.h @@ -89,8 +89,8 @@ class DeepPotBase { /** @} */ /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, and atomic virial - *by using this DP with spin input. + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using this DP with spin input. * @note The double precision interface is used by i-PI, GROMACS, ABACUS, and *CP2k. * @param[out] ener The system energy. @@ -101,8 +101,8 @@ class DeepPotBase { * @param[out] atom_virial The atomic virial. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size - *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9. @@ -204,8 +204,8 @@ class DeepPotBase { /** @} */ /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, and atomic virial - *by using this DP with spin input. + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using this DP with spin input. * @note The double precision interface is used by LAMMPS and AMBER. * @param[out] ener The system energy. * @param[out] force The force on each atom. @@ -215,8 +215,8 @@ class DeepPotBase { * @param[out] atom_virial The atomic virial. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size - *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9. @@ -435,15 +435,16 @@ class DeepPot { const std::vector& aparam = std::vector()); /** @} */ /** - * @brief Evaluate the energy, force, magnetic force and virial by using this DP with spin input. + * @brief Evaluate the energy, force, magnetic force and virial by using this + *DP with spin input. * @param[out] ener The system energy. * @param[out] force The force on each atom. * @param[out] force_mag The magnetic force on each atom. * @param[out] virial The virial. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size - *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9. @@ -530,15 +531,16 @@ class DeepPot { const std::vector& aparam = std::vector()); /** @} */ /** - * @brief Evaluate the energy, force, magnetic force and virial by using this DP with spin input. + * @brief Evaluate the energy, force, magnetic force and virial by using this + *DP with spin input. * @param[out] ener The system energy. * @param[out] force The force on each atom. * @param[out] force_mag The magnetic force on each atom. * @param[out] virial The virial. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size - *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9. @@ -632,8 +634,8 @@ class DeepPot { /** @} */ /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, and atomic virial - *by using this DP with spin input. + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using this DP with spin input. * @param[out] ener The system energy. * @param[out] force The force on each atom. * @param[out] force_mag The magnetic force on each atom. @@ -642,8 +644,8 @@ class DeepPot { * @param[out] atom_virial The atomic virial. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size - *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9. @@ -742,8 +744,8 @@ class DeepPot { /** @} */ /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, and atomic virial - *by using this DP with spin input. + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using this DP with spin input. * @param[out] ener The system energy. * @param[out] force The force on each atom. * @param[out] force_mag The magnetic force on each atom. @@ -752,8 +754,8 @@ class DeepPot { * @param[out] atom_virial The atomic virial. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size - *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9. @@ -1076,15 +1078,16 @@ class DeepPotModelDevi { const std::vector& aparam = std::vector()); /** - * @brief Evaluate the energy, force, magnetic force and virial by using these DP models with spin input. + * @brief Evaluate the energy, force, magnetic force and virial by using these + *DP models with spin input. * @param[out] all_ener The system energies of all models. * @param[out] all_force The forces on each atom of all models. * @param[out] all_force_mag The magnetic forces on each atom of all models. * @param[out] all_virial The virials of all models. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size - *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9. @@ -1157,8 +1160,8 @@ class DeepPotModelDevi { const std::vector& aparam = std::vector()); /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, and atomic virial - *by using these DP models with spin input. + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using these DP models with spin input. * @param[out] all_ener The system energies of all models. * @param[out] all_force The forces on each atom of all models. * @param[out] all_force_mag The magnetic forces on each atom of all models. @@ -1167,8 +1170,8 @@ class DeepPotModelDevi { * @param[out] all_atom_virial The atomic virials of all models. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size - *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9. diff --git a/source/api_cc/include/DeepPotPT.h b/source/api_cc/include/DeepPotPT.h index 39a2e43488..d77b7fa485 100644 --- a/source/api_cc/include/DeepPotPT.h +++ b/source/api_cc/include/DeepPotPT.h @@ -74,10 +74,10 @@ class DeepPotPT : public DeepPotBase { const std::vector& fparam, const std::vector& aparam, const bool atomic); - - /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, and atomic virial - *by using this DP with spin input. + + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using this DP with spin input. * @param[out] ener The system energy. * @param[out] force The force on each atom. * @param[out] force_mag The magnetic force on each atom. @@ -86,8 +86,8 @@ class DeepPotPT : public DeepPotBase { * @param[out] atom_virial The atomic virial. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size - *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9. @@ -156,10 +156,10 @@ class DeepPotPT : public DeepPotBase { const std::vector& fparam, const std::vector& aparam, const bool atomic); - - /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, and atomic virial - *by using this DP with spin input. + + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using this DP with spin input. * @param[out] ener The system energy. * @param[out] force The force on each atom. * @param[out] force_mag The magnetic force on each atom. @@ -168,8 +168,8 @@ class DeepPotPT : public DeepPotBase { * @param[out] atom_virial The atomic virial. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be of size - *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9. diff --git a/source/api_cc/src/DeepPot.cc b/source/api_cc/src/DeepPot.cc index 3af999b641..d69e749ac2 100644 --- a/source/api_cc/src/DeepPot.cc +++ b/source/api_cc/src/DeepPot.cc @@ -148,8 +148,9 @@ void DeepPot::compute(ENERGYTYPE& dener, const std::vector& aparam_) { std::vector dener_; std::vector datom_energy_, datom_virial_; - dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, - dspin_, datype_, dbox, fparam_, aparam_, false); + dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, + datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, + false); dener = dener_[0]; } @@ -165,8 +166,9 @@ void DeepPot::compute(std::vector& dener, const std::vector& fparam_, const std::vector& aparam_) { std::vector datom_energy_, datom_virial_; - dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, - dspin_, datype_, dbox, fparam_, aparam_, false); + dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, + datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, + false); } template void DeepPot::compute(ENERGYTYPE& dener, @@ -213,7 +215,6 @@ template void DeepPot::compute(std::vector& dener, const std::vector& fparam, const std::vector& aparam); - template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, @@ -487,8 +488,9 @@ void DeepPot::compute(ENERGYTYPE& dener, const std::vector& fparam_, const std::vector& aparam_) { std::vector dener_; - dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, - dspin_, datype_, dbox, fparam_, aparam_, true); + dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, + datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, + true); dener = dener_[0]; } template @@ -504,8 +506,9 @@ void DeepPot::compute(std::vector& dener, const std::vector& dbox, const std::vector& fparam_, const std::vector& aparam_) { - dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, - dspin_, datype_, dbox, fparam_, aparam_, true); + dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, + datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, + true); } template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, @@ -559,7 +562,6 @@ template void DeepPot::compute(std::vector& dener, const std::vector& fparam, const std::vector& aparam); - template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, diff --git a/source/api_cc/src/DeepPotTF.cc b/source/api_cc/src/DeepPotTF.cc index 882e1a55f0..9e85a2bdbf 100644 --- a/source/api_cc/src/DeepPotTF.cc +++ b/source/api_cc/src/DeepPotTF.cc @@ -695,7 +695,7 @@ void DeepPotTF::compute(ENERGYVTYPE& dener, const std::vector& fparam_, const std::vector& aparam_, const bool atomic) { - std::cout<<"not support"<( @@ -758,7 +758,6 @@ template void DeepPotTF::compute>( const std::vector& aparam, const bool atomic); - template void DeepPotTF::compute(ENERGYVTYPE& dener, std::vector& dforce_, @@ -1254,8 +1253,8 @@ void DeepPotTF::computew(std::vector& ener, const std::vector& fparam, const std::vector& aparam, const bool atomic) { - compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, atype, box, - fparam, aparam, atomic); + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, + atype, box, fparam, aparam, atomic); } void DeepPotTF::computew(std::vector& ener, std::vector& force, @@ -1270,8 +1269,8 @@ void DeepPotTF::computew(std::vector& ener, const std::vector& fparam, const std::vector& aparam, const bool atomic) { - compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, atype, box, - fparam, aparam, atomic); + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, + atype, box, fparam, aparam, atomic); } void DeepPotTF::computew(std::vector& ener, std::vector& force, diff --git a/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc b/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc index 538794517f..df325ab5de 100644 --- a/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc +++ b/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc @@ -23,9 +23,9 @@ class TestInferDeepPotDpaPtSpin : public ::testing::Test { std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; - std::vector spin = {0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., + std::vector spin = {0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0.}; - + std::vector atype = {0, 1, 1, 0, 1, 1}; std::vector box = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; // Generated by the following Python code: @@ -37,7 +37,7 @@ class TestInferDeepPotDpaPtSpin : public ::testing::Test { // 3.51, 2.51, 2.60, 4.27, 3.22, 1.56 // ]).reshape(1, -1) // spin = np.array([ - // 0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., + // 0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., // 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0. // ]).reshape(1, -1) // atype = np.array([0, 1, 1, 0, 1, 1]) @@ -47,23 +47,36 @@ class TestInferDeepPotDpaPtSpin : public ::testing::Test { // np.set_printoptions(precision=16) // print(f"{e.ravel()=} {f.ravel()=} {fm.ravel()=} {ae.ravel()=}") - std::vector expected_e = { - -5.835211567762678, -5.071189078159807, -5.044361601406714, - -5.582324154346981, -5.059906899269188, -5.074135576182056}; + std::vector expected_e = {-5.835211567762678, -5.071189078159807, + -5.044361601406714, -5.582324154346981, + -5.059906899269188, -5.074135576182056}; std::vector expected_f = { - -0.0619881702551019, 0.0646720543680939, 0.2137632336140025, - 0.037800173877136 , -0.096327623008356 , -0.1531911892384847, - -0.112204927558682 , 0.0299145670766557, -0.0589474826303666, + -0.0619881702551019, 0.0646720543680939, 0.2137632336140025, + 0.037800173877136, -0.096327623008356, -0.1531911892384847, + -0.112204927558682, 0.0299145670766557, -0.0589474826303666, 0.2278904556868233, 0.0382061907026398, 0.0888060647788163, - -0.0078898845686437, 0.0019385598635839, -0.0791616129664364, - -0.083607647181527 , -0.0384037490026167, -0.0112690135575317}; + -0.0078898845686437, 0.0019385598635839, -0.0791616129664364, + -0.083607647181527, -0.0384037490026167, -0.0112690135575317}; std::vector expected_fm = { - -3.0778301386623275, -1.3135930534661662, -0.8332043979367366, - 0.0, 0.0, 0.0, - 0.0, 0.0, 0.0, - -0.5452347545527696, -0.2051506559632127, -0.4908015055951312, - 0.0, 0.0, 0.0, - 0.0, 0.0, 0.0,}; + -3.0778301386623275, + -1.3135930534661662, + -0.8332043979367366, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + -0.5452347545527696, + -0.2051506559632127, + -0.4908015055951312, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + }; int natoms; double expected_tot_e; @@ -144,7 +157,8 @@ TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist_atomic) { deepmd::DeepPot& dp = this->dp; double ener; std::vector force, force_mag, virial, atom_ener, atom_vir; - dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, atype, box); + dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, + atype, box); EXPECT_EQ(force.size(), natoms * 3); EXPECT_EQ(force_mag.size(), natoms * 3); diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index 6df66ff8ed..695d0879f6 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -903,7 +903,8 @@ void PairDeepMD::compute(int eflag, int vflag) { try { const vector &dcoord_const = dcoord; const vector &dspin_const = dspin; - deep_pot.compute(dener, dforce, dforce_mag, dvirial, dcoord_const, dspin_const, dtype, dbox); + deep_pot.compute(dener, dforce, dforce_mag, dvirial, dcoord_const, + dspin_const, dtype, dbox); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } From 114898f111f15086fea513edd05bf4c6d342e725 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Tue, 22 Oct 2024 22:08:07 +0800 Subject: [PATCH 25/94] bump version --- source/api_c/include/c_api.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h index 7826e9aa18..25ba602655 100644 --- a/source/api_c/include/c_api.h +++ b/source/api_c/include/c_api.h @@ -10,9 +10,9 @@ extern "C" { /** @file */ /** C API version. Bumped whenever the API is changed. - * @since API version 22 + * @since API version 23 */ -#define DP_C_API_VERSION 22 +#define DP_C_API_VERSION 23 /** * @brief Neighbor list. From d4c7d1a67efff9bc09eef620cfbd84b5633fce75 Mon Sep 17 00:00:00 2001 From: hztttt <49030097+hztttt@users.noreply.github.com> Date: Thu, 31 Oct 2024 20:18:46 +0800 Subject: [PATCH 26/94] Spin lmp nlist (#35) * add spin nlist for tf * add UT nlist for spin * fix UT nlist for spin * add lammps spin UT * add model for deviation * fix lammps spin UT * support lammps spin MPI UT * add lammps UT for PT --- source/api_cc/include/DeepPotTF.h | 12 +- source/api_cc/src/DeepPotTF.cc | 105 +- source/api_cc/tests/test_deeppot_tf_spin.cc | 115 + source/lmp/tests/run_mpi_pair_deepmd_spin.py | 65 + source/lmp/tests/test_lammps_spin.py | 253 + source/lmp/tests/test_lammps_spin_pt.py | 249 + source/lmp/tests/write_lmp_data.py | 22 + source/tests/infer/deepspin_nlist-2.pbtxt | 22628 +++++++++++++++++ source/tests/infer/deepspin_nlist.pbtxt | 22628 +++++++++++++++++ 9 files changed, 46074 insertions(+), 3 deletions(-) create mode 100644 source/api_cc/tests/test_deeppot_tf_spin.cc create mode 100644 source/lmp/tests/run_mpi_pair_deepmd_spin.py create mode 100644 source/lmp/tests/test_lammps_spin.py create mode 100644 source/lmp/tests/test_lammps_spin_pt.py create mode 100644 source/tests/infer/deepspin_nlist-2.pbtxt create mode 100644 source/tests/infer/deepspin_nlist.pbtxt diff --git a/source/api_cc/include/DeepPotTF.h b/source/api_cc/include/DeepPotTF.h index 5f4cefe05a..4fbbe2f5c3 100644 --- a/source/api_cc/include/DeepPotTF.h +++ b/source/api_cc/include/DeepPotTF.h @@ -396,6 +396,14 @@ class DeepPotTF : public DeepPotBase { const int numb_types_spin, const std::vector& virtual_len, const std::vector& spin_norm); + + template + void extend_nlist(std::vector& extend_dcoord, + std::vector& extend_atype, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_); + void cum_sum(std::map&, std::map&); private: @@ -415,8 +423,8 @@ class DeepPotTF : public DeepPotBase { std::string model_version; int ntypes; int ntypes_spin; - // std::vector virtual_len; - // std::vector spin_norm; + std::vector virtual_len; + std::vector spin_norm; int extend_inum; std::vector extend_ilist; std::vector extend_numneigh; diff --git a/source/api_cc/src/DeepPotTF.cc b/source/api_cc/src/DeepPotTF.cc index 9e85a2bdbf..456d28f5d2 100644 --- a/source/api_cc/src/DeepPotTF.cc +++ b/source/api_cc/src/DeepPotTF.cc @@ -695,7 +695,60 @@ void DeepPotTF::compute(ENERGYVTYPE& dener, const std::vector& fparam_, const std::vector& aparam_, const bool atomic) { - std::cout << "not support" << std::endl; + // if datype.size is 0, not clear nframes; but 1 is just ok + int nframes = datype_.size() > 0 ? (dcoord_.size() / 3 / datype_.size()) : 1; + int nloc = datype_.size(); + std::vector fparam; + std::vector aparam; + validate_fparam_aparam(nframes, nloc, fparam_, aparam_); + tile_fparam_aparam(fparam, nframes, dfparam, fparam_); + tile_fparam_aparam(aparam, nframes, nloc * daparam, aparam_); + + std::vector extend_dcoord; + std::vector extend_atype; + extend_nlist(extend_dcoord, extend_atype, dcoord_, dspin_, datype_); + + atommap = deepmd::AtomMap(extend_atype.begin(), extend_atype.end()); + + std::vector> input_tensors; + std::vector dforce_tmp; + + if (dtype == tensorflow::DT_DOUBLE) { + int ret = session_input_tensors(input_tensors, extend_dcoord, ntypes, + extend_atype, dbox, cell_size, fparam, + aparam, atommap, "", aparam_nall); + if (atomic) { + run_model(dener, dforce_tmp, dvirial, datom_energy_, datom_virial_, + session, input_tensors, atommap, nframes); + } else { + run_model(dener, dforce_tmp, dvirial, session, input_tensors, + atommap, nframes); + } + } else { + int ret = session_input_tensors(input_tensors, extend_dcoord, ntypes, + extend_atype, dbox, cell_size, fparam, + aparam, atommap, "", aparam_nall); + if (atomic) { + run_model(dener, dforce_tmp, dvirial, datom_energy_, datom_virial_, + session, input_tensors, atommap, nframes); + } else { + run_model(dener, dforce_tmp, dvirial, session, input_tensors, atommap, + nframes); + } + } + // backward force and mag. + dforce_.resize(static_cast(nframes) * nloc * 3); + dforce_mag_.resize(static_cast(nframes) * nloc * 3); + for (int ii = 0; ii < nloc; ++ii) { + for (int dd = 0; dd < 3; ++dd) { + dforce_[3 * ii + dd] = dforce_tmp[3 * ii + dd]; + if (datype_[ii] < ntypes_spin) { + dforce_mag_[3 * ii + dd] = dforce_tmp[3 * (ii + nloc) + dd]; + } else { + dforce_mag_[3 * ii + dd] = 0.0; + } + } + } } template void DeepPotTF::compute( @@ -1594,4 +1647,54 @@ template void DeepPotTF::extend( const int numb_types_spin, const std::vector& virtual_len, const std::vector& spin_norm); + +template +void DeepPotTF::extend_nlist(std::vector& extend_dcoord, + std::vector& extend_atype, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_) { + if (dtype == tensorflow::DT_DOUBLE) { + get_vector(virtual_len, "spin_attr/virtual_len"); + get_vector(spin_norm, "spin_attr/spin_norm"); + } else { + std::vector virtual_len; + std::vector spin_norm; + get_vector(virtual_len, "spin_attr/virtual_len"); + get_vector(spin_norm, "spin_attr/spin_norm"); + } + // extend coord and atype + int nloc = datype_.size(); + int nloc_spin = 0; + for (int ii = 0; ii < nloc; ii++) { + if (datype_[ii] < ntypes_spin) nloc_spin += 1; + } + int extend_nall = nloc + nloc_spin; + extend_dcoord.resize(static_cast(extend_nall) * 3); + extend_atype.resize(extend_nall); + for (int ii = 0; ii < nloc; ii++) { + extend_atype[ii] = datype_[ii]; + if (datype_[ii] < ntypes_spin) + extend_atype[ii + nloc] = datype_[ii] + ntypes - ntypes_spin; + for (int jj = 0; jj < 3; jj++) { + extend_dcoord[ii * 3 + jj] = dcoord_[ii * 3 + jj]; + if (datype_[ii] < ntypes_spin) + extend_dcoord[(ii + nloc) * 3 + jj] = dcoord_[ii * 3 + jj] + dspin_[ii * 3 + jj] / spin_norm[datype_[ii]] * virtual_len[datype_[ii]]; + } + } +} + +template void DeepPotTF::extend_nlist( + std::vector& extend_dcoord, + std::vector& extend_atype, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_); + +template void DeepPotTF::extend_nlist( + std::vector& extend_dcoord, + std::vector& extend_atype, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_); #endif diff --git a/source/api_cc/tests/test_deeppot_tf_spin.cc b/source/api_cc/tests/test_deeppot_tf_spin.cc new file mode 100644 index 0000000000..246fa0c51a --- /dev/null +++ b/source/api_cc/tests/test_deeppot_tf_spin.cc @@ -0,0 +1,115 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#include +#include +#include +#include + +#include +#include +#include +#include + +#include "DeepPot.h" +#include "neighbor_list.h" +#include "test_utils.h" + +template +class TestInferDeepPotSpin : public ::testing::Test { + protected: + std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + std::vector spin = {0., 0., 1.2737, 0., 0., 1.2737, + 0., 0., 0., 0., 0., 0.}; + std::vector atype = {0, 0, 1, 1}; + std::vector box = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; + std::vector expected_e = { + -7.314365618560289 , -7.313531316181837 , + -2.8980532245013997, -2.897373810282277}; + std::vector expected_f = { + 0.0275132293555514, -0.0112057401883111, -0.0212278132621243, + -0.0229926640905535, 0.0114378553363334, 0.019670014885563 , + 0.0086502856137601, 0.0088926283192558, -0.0127014507822769, + -0.013170850878758 , -0.009124743467278 , 0.0142592491588383}; + std::vector expected_fm = { + 0.0066245455049449, -0.0023055088004378, 0.0294608578045521, + -0.0041979452385972, 0.0025775020220167, 0.0316295420619988, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; + int natoms; + double expected_tot_e; + + deepmd::DeepPot dp; + + void SetUp() override { + std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; + deepmd::convert_pbtxt_to_pb("../../tests/infer/deepspin_nlist.pbtxt", + "deepspin_nlist.pb"); + + dp.init("deepspin_nlist.pb"); + + natoms = expected_e.size(); + EXPECT_EQ(natoms * 3, expected_f.size()); + EXPECT_EQ(natoms * 3, expected_fm.size()); + expected_tot_e = 0.; + for (int ii = 0; ii < natoms; ++ii) { + expected_tot_e += expected_e[ii]; + } + }; + + void TearDown() override { remove("deepspin_nlist.pb"); }; +}; + +TYPED_TEST_SUITE(TestInferDeepPotSpin, ValueTypes); + +TYPED_TEST(TestInferDeepPotSpin, cpu_build_nlist) { + using VALUETYPE = TypeParam; + const std::vector& coord = this->coord; + const std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + deepmd::DeepPot& dp = this->dp; + double ener; + std::vector force, force_mag, virial; + dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } +} + +TYPED_TEST(TestInferDeepPotSpin, cpu_build_nlist_atomic) { + using VALUETYPE = TypeParam; + const std::vector& coord = this->coord; + const std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + deepmd::DeepPot& dp = this->dp; + double ener; + std::vector force, force_mag, virial, atom_ener, atom_vir; + dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, + atype, box); + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(atom_ener.size(), natoms); + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + for (int ii = 0; ii < natoms; ++ii) { + EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); + } +} diff --git a/source/lmp/tests/run_mpi_pair_deepmd_spin.py b/source/lmp/tests/run_mpi_pair_deepmd_spin.py new file mode 100644 index 0000000000..47e807e088 --- /dev/null +++ b/source/lmp/tests/run_mpi_pair_deepmd_spin.py @@ -0,0 +1,65 @@ +# SPDX-License-Identifier: LGPL-3.0-or-later +"""Use mpi4py to run a LAMMPS pair_deepmd + model deviation (atomic, relative) task.""" + +import argparse + +import numpy as np +from lammps import ( + PyLammps, +) +from mpi4py import ( + MPI, +) + +comm = MPI.COMM_WORLD +rank = comm.Get_rank() + +parser = argparse.ArgumentParser() +parser.add_argument("DATAFILE", type=str) +parser.add_argument("PBFILE", type=str) +parser.add_argument("PBFILE2", type=str) +parser.add_argument("MD_FILE", type=str) +parser.add_argument("OUTPUT", type=str) +parser.add_argument("--balance", action="store_true") +parser.add_argument("--nopbc", action="store_true") + +args = parser.parse_args() +data_file = args.DATAFILE +pb_file = args.PBFILE +pb_file2 = args.PBFILE2 +md_file = args.MD_FILE +output = args.OUTPUT +balance = args.balance + +lammps = PyLammps() +if balance: + # 4 and 2 atoms + lammps.processors("2 1 1") +else: + # 6 and 0 atoms + lammps.processors("1 2 1") +lammps.units("metal") +if args.nopbc: + lammps.boundary("f f f") +else: + lammps.boundary("p p p") +lammps.atom_style("spin") +lammps.neighbor("2.0 bin") +lammps.neigh_modify("every 10 delay 0 check no") +lammps.read_data(data_file) +lammps.mass("1 58") +lammps.mass("2 16") +lammps.timestep(0.0005) +lammps.fix("1 all nve") + +relative = 1.0 +lammps.pair_style( + f"deepmd {pb_file} {pb_file2} out_file {md_file} out_freq 1 atomic relative {relative}" +) +lammps.pair_coeff("* *") +lammps.run(0) +if rank == 0: + pe = lammps.eval("pe") + arr = [pe] + np.savetxt(output, np.array(arr)) +MPI.Finalize() diff --git a/source/lmp/tests/test_lammps_spin.py b/source/lmp/tests/test_lammps_spin.py new file mode 100644 index 0000000000..11bf2bc93b --- /dev/null +++ b/source/lmp/tests/test_lammps_spin.py @@ -0,0 +1,253 @@ +# SPDX-License-Identifier: LGPL-3.0-or-later +import importlib +import os +import shutil +import subprocess as sp +import sys +import tempfile +from pathlib import ( + Path, +) + +import constants +import numpy as np +import pytest +from lammps import ( + PyLammps, +) +from write_lmp_data import ( + write_lmp_data_spin, +) + +pbtxt_file = Path(__file__).parent.parent.parent / "tests" / "infer" / "deepspin_nlist.pbtxt" +pbtxt_file2 = ( + Path(__file__).parent.parent.parent / "tests" / "infer" / "deepspin_nlist-2.pbtxt" +) +pb_file = Path(__file__).parent / "graph.pb" +pb_file2 = Path(__file__).parent / "graph2.pb" +system_file = Path(__file__).parent.parent.parent / "tests" +data_file = Path(__file__).parent / "data.lmp" +data_file_si = Path(__file__).parent / "data.si" +data_type_map_file = Path(__file__).parent / "data_type_map.lmp" +md_file = Path(__file__).parent / "md.out" + +expected_ae = np.array( + [ + -7.314365618560289 , + -7.313531316181837 , + -2.8980532245013997, + -2.897373810282277 + ] +) +expected_e = np.sum(expected_ae) +expected_f = np.array( + [ + [0.0275132293555514, -0.0112057401883111, -0.0212278132621243], + [-0.0229926640905535, 0.0114378553363334, 0.019670014885563], + [0.0086502856137601, 0.0088926283192558, -0.0127014507822769], + [-0.013170850878758 , -0.009124743467278 , 0.0142592491588383] + ] +) +expected_fm = np.array( + [ + [0.0066245455049449, -0.0023055088004378, 0.0294608578045521], + [-0.0041979452385972, 0.0025775020220167, 0.0316295420619988], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000] + ] +) + +expected_f2 = np.array( + [ + [-0.0009939342103254, 0.0009450997605637, -0.0002710189976979], + [0.0040364645780618, -0.0008326705633617, -0.000208982833015], + [0.0007716358981262, 0.0018705501216939, -0.002687696295354], + [-0.0038141662658625, -0.0019829793188958, 0.0031676981260669] + ] +) + +expected_fm2 = np.array( + [ + [0.0021649674715341, -0.0008507073771461, 0.0270620372234819], + [-0.0026523551738949, 0.0013308033074224, 0.0294569107929189], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000] + ] +) + +box = np.array([0, 13, 0, 13, 0, 13, 0, 0, 0]) +coord = np.array( + [ + [12.83, 2.56, 2.18], + [12.09, 2.87, 2.74], + [3.51, 2.51, 2.60], + [4.27, 3.22, 1.56], + ] +) +spin = np.array( + [ + [0, 0, 1.2737], + [0, 0, 1.2737], + [0, 0, 0], + [0, 0, 0], + ] +) +type_NiO = np.array([1, 1, 2, 2]) + + +sp.check_output( + f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file.resolve()} -o {pb_file.resolve()}".split() +) +sp.check_output( + f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file2.resolve()} -o {pb_file2.resolve()}".split() +) + + +def setup_module(): + write_lmp_data_spin(box, coord, spin, type_NiO, data_file) + + +def teardown_module(): + os.remove(data_file) + + +def _lammps(data_file, units="metal") -> PyLammps: + lammps = PyLammps() + lammps.units(units) + lammps.boundary("p p p") + lammps.atom_style("spin") + if units == "metal": + lammps.neighbor("2.0 bin") + else: + raise ValueError("units for spin should be metal") + lammps.neigh_modify("every 10 delay 0 check no") + lammps.read_data(data_file.resolve()) + if units == "metal": + lammps.mass("1 58") + lammps.mass("2 16") + else: + raise ValueError("units for spin should be metal") + if units == "metal": + lammps.timestep(0.0005) + else: + raise ValueError("units for spin should be metal") + lammps.fix("1 all nve") + return lammps + + +@pytest.fixture +def lammps(): + lmp = _lammps(data_file=data_file) + yield lmp + lmp.close() + + +def test_pair_deepmd(lammps): + lammps.pair_style(f"deepmd {pb_file.resolve()}") + lammps.pair_coeff("* *") + lammps.run(0) + assert lammps.eval("pe") == pytest.approx(expected_e) + for ii in range(4): + assert lammps.atoms[ii].force == pytest.approx( + expected_f[lammps.atoms[ii].id - 1] + ) + lammps.run(1) + + +def test_pair_deepmd_model_devi(lammps): + lammps.pair_style( + f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1" + ) + lammps.pair_coeff("* *") + lammps.run(0) + assert lammps.eval("pe") == pytest.approx(expected_e) + for ii in range(4): + assert lammps.atoms[ii].force == pytest.approx( + expected_f[lammps.atoms[ii].id - 1] + ) + # load model devi + md = np.loadtxt(md_file.resolve()) + expected_md_f = np.linalg.norm(np.std([expected_f, expected_f2], axis=0), axis=1) + expected_md_fm = np.linalg.norm(np.std([expected_fm, expected_fm2], axis=0), axis=1) + assert md[4] == pytest.approx(np.max(expected_md_f)) + assert md[5] == pytest.approx(np.min(expected_md_f)) + assert md[6] == pytest.approx(np.mean(expected_md_f)) + assert md[7] == pytest.approx(np.max(expected_md_fm)) + assert md[8] == pytest.approx(np.min(expected_md_fm)) + assert md[9] == pytest.approx(np.mean(expected_md_fm)) + + +def test_pair_deepmd_model_devi_atomic_relative(lammps): + relative = 1.0 + lammps.pair_style( + f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic relative {relative}" + ) + lammps.pair_coeff("* *") + lammps.run(0) + assert lammps.eval("pe") == pytest.approx(expected_e) + for ii in range(4): + assert lammps.atoms[ii].force == pytest.approx( + expected_f[lammps.atoms[ii].id - 1] + ) + # load model devi + md = np.loadtxt(md_file.resolve()) + norm = np.linalg.norm(np.mean([expected_f, expected_f2], axis=0), axis=1) + norm_spin = np.linalg.norm(np.mean([expected_fm, expected_fm2], axis=0), axis=1) + expected_md_f = np.linalg.norm(np.std([expected_f, expected_f2], axis=0), axis=1) + expected_md_f /= norm + relative + expected_md_fm = np.linalg.norm(np.std([expected_fm, expected_fm2], axis=0), axis=1) + expected_md_fm /= norm_spin + relative + assert md[4] == pytest.approx(np.max(expected_md_f)) + assert md[5] == pytest.approx(np.min(expected_md_f)) + assert md[6] == pytest.approx(np.mean(expected_md_f)) + assert md[7] == pytest.approx(np.max(expected_md_fm)) + assert md[8] == pytest.approx(np.min(expected_md_fm)) + assert md[9] == pytest.approx(np.mean(expected_md_fm)) + + +@pytest.mark.skipif( + shutil.which("mpirun") is None, reason="MPI is not installed on this system" +) +@pytest.mark.skipif( + importlib.util.find_spec("mpi4py") is None, reason="mpi4py is not installed" +) +@pytest.mark.parametrize( + ("balance_args",), + [(["--balance"],), ([],)], +) +def test_pair_deepmd_mpi(balance_args: list): + with tempfile.NamedTemporaryFile() as f: + sp.check_call( + [ + "mpirun", + "-n", + "2", + sys.executable, + Path(__file__).parent / "run_mpi_pair_deepmd_spin.py", + data_file, + pb_file, + pb_file2, + md_file, + f.name, + *balance_args, + ] + ) + arr = np.loadtxt(f.name, ndmin=1) + pe = arr[0] + + relative = 1.0 + assert pe == pytest.approx(expected_e) + # load model devi + md = np.loadtxt(md_file.resolve()) + norm = np.linalg.norm(np.mean([expected_f, expected_f2], axis=0), axis=1) + norm_spin = np.linalg.norm(np.mean([expected_fm, expected_fm2], axis=0), axis=1) + expected_md_f = np.linalg.norm(np.std([expected_f, expected_f2], axis=0), axis=1) + expected_md_f /= norm + relative + expected_md_fm = np.linalg.norm(np.std([expected_fm, expected_fm2], axis=0), axis=1) + expected_md_fm /= norm_spin + relative + assert md[4] == pytest.approx(np.max(expected_md_f)) + assert md[5] == pytest.approx(np.min(expected_md_f)) + assert md[6] == pytest.approx(np.mean(expected_md_f)) + assert md[7] == pytest.approx(np.max(expected_md_fm)) + assert md[8] == pytest.approx(np.min(expected_md_fm)) + assert md[9] == pytest.approx(np.mean(expected_md_fm)) \ No newline at end of file diff --git a/source/lmp/tests/test_lammps_spin_pt.py b/source/lmp/tests/test_lammps_spin_pt.py new file mode 100644 index 0000000000..e0a596d2ae --- /dev/null +++ b/source/lmp/tests/test_lammps_spin_pt.py @@ -0,0 +1,249 @@ +# SPDX-License-Identifier: LGPL-3.0-or-later +import importlib +import os +import shutil +import subprocess as sp +import sys +import tempfile +from pathlib import ( + Path, +) + +import constants +import numpy as np +import pytest +from lammps import ( + PyLammps, +) +from write_lmp_data import ( + write_lmp_data_spin, +) + +pbtxt_file2 = ( + Path(__file__).parent.parent.parent / "tests" / "infer" / "deepspin_nlist-2.pbtxt" +) +pb_file = Path(__file__).parent.parent.parent / "tests" / "infer" / "deeppot_dpa_spin.pth" +pb_file2 = Path(__file__).parent / "graph2.pb" +system_file = Path(__file__).parent.parent.parent / "tests" +data_file = Path(__file__).parent / "data.lmp" +data_file_si = Path(__file__).parent / "data.si" +data_type_map_file = Path(__file__).parent / "data_type_map.lmp" +md_file = Path(__file__).parent / "md.out" + +expected_ae = np.array( + [ + -5.449480235829702, + -5.477427268428831, + -5.123857693399778, + -5.177090216511519 + ] +) +expected_e = np.sum(expected_ae) +expected_f = np.array( + [ + [0.0009801138704236, -0.0463347604851765, -0.0971306357815108], + [-0.1470821855808306, 0.0437825717490265, 0.1068452488480858], + [0.0227539242796509, -0.0733473535079378, 0.1021096625763913], + [0.123348147430756 , 0.0758995422440877, -0.1118242756429664] + ] +) +expected_fm = np.array( + [ + [0.0072488655758703, -0.0111496506342658, 0.018024837587741], + [-0.0469100751121456, 0.0170834549641258, 0.0338904617477562], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000] + ] +) + +expected_f2 = np.array( + [ + [-0.0009939342103254, 0.0009450997605637, -0.0002710189976979], + [0.0040364645780618, -0.0008326705633617, -0.000208982833015], + [0.0007716358981262, 0.0018705501216939, -0.002687696295354], + [-0.0038141662658625, -0.0019829793188958, 0.0031676981260669] + ] +) + +expected_fm2 = np.array( + [ + [0.0021649674715341, -0.0008507073771461, 0.0270620372234819], + [-0.0026523551738949, 0.0013308033074224, 0.0294569107929189], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000] + ] +) + +box = np.array([0, 13, 0, 13, 0, 13, 0, 0, 0]) +coord = np.array( + [ + [12.83, 2.56, 2.18], + [12.09, 2.87, 2.74], + [3.51, 2.51, 2.60], + [4.27, 3.22, 1.56], + ] +) +spin = np.array( + [ + [0, 0, 1.2737], + [0, 0, 1.2737], + [0, 0, 0], + [0, 0, 0], + ] +) +type_NiO = np.array([1, 1, 2, 2]) + + +sp.check_output( + f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file2.resolve()} -o {pb_file2.resolve()}".split() +) + + +def setup_module(): + write_lmp_data_spin(box, coord, spin, type_NiO, data_file) + + +def teardown_module(): + os.remove(data_file) + + +def _lammps(data_file, units="metal") -> PyLammps: + lammps = PyLammps() + lammps.units(units) + lammps.boundary("p p p") + lammps.atom_style("spin") + if units == "metal": + lammps.neighbor("2.0 bin") + else: + raise ValueError("units for spin should be metal") + lammps.neigh_modify("every 10 delay 0 check no") + lammps.read_data(data_file.resolve()) + if units == "metal": + lammps.mass("1 58") + lammps.mass("2 16") + else: + raise ValueError("units for spin should be metal") + if units == "metal": + lammps.timestep(0.0005) + else: + raise ValueError("units for spin should be metal") + lammps.fix("1 all nve") + return lammps + + +@pytest.fixture +def lammps(): + lmp = _lammps(data_file=data_file) + yield lmp + lmp.close() + + +def test_pair_deepmd(lammps): + lammps.pair_style(f"deepmd {pb_file.resolve()}") + lammps.pair_coeff("* *") + lammps.run(0) + assert lammps.eval("pe") == pytest.approx(expected_e) + for ii in range(4): + assert lammps.atoms[ii].force == pytest.approx( + expected_f[lammps.atoms[ii].id - 1] + ) + lammps.run(1) + + +def test_pair_deepmd_model_devi(lammps): + lammps.pair_style( + f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1" + ) + lammps.pair_coeff("* *") + lammps.run(0) + assert lammps.eval("pe") == pytest.approx(expected_e) + for ii in range(4): + assert lammps.atoms[ii].force == pytest.approx( + expected_f[lammps.atoms[ii].id - 1] + ) + # load model devi + md = np.loadtxt(md_file.resolve()) + expected_md_f = np.linalg.norm(np.std([expected_f, expected_f2], axis=0), axis=1) + expected_md_fm = np.linalg.norm(np.std([expected_fm, expected_fm2], axis=0), axis=1) + assert md[4] == pytest.approx(np.max(expected_md_f)) + assert md[5] == pytest.approx(np.min(expected_md_f)) + assert md[6] == pytest.approx(np.mean(expected_md_f)) + assert md[7] == pytest.approx(np.max(expected_md_fm)) + assert md[8] == pytest.approx(np.min(expected_md_fm)) + assert md[9] == pytest.approx(np.mean(expected_md_fm)) + + +def test_pair_deepmd_model_devi_atomic_relative(lammps): + relative = 1.0 + lammps.pair_style( + f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic relative {relative}" + ) + lammps.pair_coeff("* *") + lammps.run(0) + assert lammps.eval("pe") == pytest.approx(expected_e) + for ii in range(4): + assert lammps.atoms[ii].force == pytest.approx( + expected_f[lammps.atoms[ii].id - 1] + ) + # load model devi + md = np.loadtxt(md_file.resolve()) + norm = np.linalg.norm(np.mean([expected_f, expected_f2], axis=0), axis=1) + norm_spin = np.linalg.norm(np.mean([expected_fm, expected_fm2], axis=0), axis=1) + expected_md_f = np.linalg.norm(np.std([expected_f, expected_f2], axis=0), axis=1) + expected_md_f /= norm + relative + expected_md_fm = np.linalg.norm(np.std([expected_fm, expected_fm2], axis=0), axis=1) + expected_md_fm /= norm_spin + relative + assert md[4] == pytest.approx(np.max(expected_md_f)) + assert md[5] == pytest.approx(np.min(expected_md_f)) + assert md[6] == pytest.approx(np.mean(expected_md_f)) + assert md[7] == pytest.approx(np.max(expected_md_fm)) + assert md[8] == pytest.approx(np.min(expected_md_fm)) + assert md[9] == pytest.approx(np.mean(expected_md_fm)) + + +@pytest.mark.skipif( + shutil.which("mpirun") is None, reason="MPI is not installed on this system" +) +@pytest.mark.skipif( + importlib.util.find_spec("mpi4py") is None, reason="mpi4py is not installed" +) +@pytest.mark.parametrize( + ("balance_args",), + [(["--balance"],), ([],)], +) +def test_pair_deepmd_mpi(balance_args: list): + with tempfile.NamedTemporaryFile() as f: + sp.check_call( + [ + "mpirun", + "-n", + "2", + sys.executable, + Path(__file__).parent / "run_mpi_pair_deepmd_spin.py", + data_file, + pb_file, + pb_file2, + md_file, + f.name, + *balance_args, + ] + ) + arr = np.loadtxt(f.name, ndmin=1) + pe = arr[0] + + relative = 1.0 + assert pe == pytest.approx(expected_e) + # load model devi + md = np.loadtxt(md_file.resolve()) + norm = np.linalg.norm(np.mean([expected_f, expected_f2], axis=0), axis=1) + norm_spin = np.linalg.norm(np.mean([expected_fm, expected_fm2], axis=0), axis=1) + expected_md_f = np.linalg.norm(np.std([expected_f, expected_f2], axis=0), axis=1) + expected_md_f /= norm + relative + expected_md_fm = np.linalg.norm(np.std([expected_fm, expected_fm2], axis=0), axis=1) + expected_md_fm /= norm_spin + relative + assert md[4] == pytest.approx(np.max(expected_md_f)) + assert md[5] == pytest.approx(np.min(expected_md_f)) + assert md[6] == pytest.approx(np.mean(expected_md_f)) + assert md[7] == pytest.approx(np.max(expected_md_fm)) + assert md[8] == pytest.approx(np.min(expected_md_fm)) + assert md[9] == pytest.approx(np.mean(expected_md_fm)) \ No newline at end of file diff --git a/source/lmp/tests/write_lmp_data.py b/source/lmp/tests/write_lmp_data.py index 12e91764f1..10c73c4076 100644 --- a/source/lmp/tests/write_lmp_data.py +++ b/source/lmp/tests/write_lmp_data.py @@ -69,3 +69,25 @@ def write_lmp_data_full( % (bond_count, i + 1, bond_list[i][j][0], bond_list[i][j][1]) ) f.write("\n") + + +def write_lmp_data_spin(box, coord, spin, type_list, file_name): + natom = coord.shape[0] + ntype = np.unique(type_list).shape[0] + sp_norm = np.linalg.norm(spin, axis=1, keepdims=True) + sp_norm = np.where(sp_norm == 0, 1, sp_norm) + sp_unit = spin/sp_norm + with open(file_name, "w") as f: + f.write(comment_lmp_data + "\n") + f.write("%d atoms\n" % (natom)) + f.write("%d atom types\n" % (ntype)) + f.write(f"{box[0]:.10e} {box[1]:.10e} xlo xhi\n") + f.write(f"{box[2]:.10e} {box[3]:.10e} ylo yhi\n") + f.write(f"{box[4]:.10e} {box[5]:.10e} zlo zhi\n") + f.write(f"{box[6]:.10e} {box[7]:.10e} {box[8]:.10e} xy xz yz\n\nAtoms\n\n") + for i in range(natom): + f.write( + "%d %d %.10e %.10e %.10e %.10e %.10e %.10e %.10e\n" + % (i + 1, type_list[i], coord[i][0], coord[i][1], coord[i][2], sp_unit[i][0], sp_unit[i][1], sp_unit[i][2], sp_norm[i][0]) + ) + f.write("\n") \ No newline at end of file diff --git a/source/tests/infer/deepspin_nlist-2.pbtxt b/source/tests/infer/deepspin_nlist-2.pbtxt new file mode 100644 index 0000000000..6c086f1991 --- /dev/null +++ b/source/tests/infer/deepspin_nlist-2.pbtxt @@ -0,0 +1,22628 @@ +node { + name: "train_attr/min_nbor_dist" + op: "Const" + attr { + key: "dtype" + value { + type: DT_DOUBLE + } + } + attr { + key: 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+ } + } + } +} +node { + name: "layer_0_type_1/matrix/read" + op: "Identity" + input: "layer_0_type_1/matrix" + attr { + key: "T" + value { + type: DT_DOUBLE + } + } + attr { + key: "_class" + value { + list { + s: "loc:@layer_0_type_1/matrix" + } + } + } +} +node { + name: "layer_0_type_1/bias" + op: "Const" + attr { + key: "dtype" + value { + type: DT_DOUBLE + } + } + attr { + key: "value" + value { + tensor { + dtype: DT_DOUBLE + tensor_shape { + dim { + size: 20 + } + } + tensor_content: "\204\343\014O\003\210\366\277P\341\006\021?-\354\277\327\363/\266\360A\317?\213hJV\017\013\317\277\315\210_\007[\334\362\277\037\344U\246\361\260\332?\005\007g\315\200\310\324?_\032\357}z\034\360?\326U3\271\330\275\375?\300!\032\275U\037\353\277N\273A45\014\345?]T\230\213$\237\354\277k\312M\237\032\373\303\277\204p\231\205Ko\312\277k\241y\346<\321\326\277\271\305n\230t\3252?<\337\365EH\014\371?\033\024\342\000 Date: Thu, 31 Oct 2024 20:23:49 +0800 Subject: [PATCH 27/94] add deepspin pair style (#36) --- source/api_c/include/deepmd.hpp | 14 +- source/api_c/src/c_api.cc | 8 +- source/api_cc/include/DeepPot.h | 20 +- source/api_cc/src/DeepPot.cc | 71 +- .../api_cc/tests/test_deeppot_dpa1_pt_spin.cc | 4 +- source/lmp/pair_base.cpp | 872 ++++++++++++++ source/lmp/pair_base.h | 116 ++ source/lmp/pair_deepmd.cpp | 1024 +---------------- source/lmp/pair_deepmd.h | 87 +- source/lmp/pair_deepspin.cpp | 572 +++++++++ source/lmp/pair_deepspin.h | 42 + 11 files changed, 1703 insertions(+), 1127 deletions(-) create mode 100644 source/lmp/pair_base.cpp create mode 100644 source/lmp/pair_base.h create mode 100644 source/lmp/pair_deepspin.cpp create mode 100644 source/lmp/pair_deepspin.h diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp index 260a122451..f664d622fe 100644 --- a/source/api_c/include/deepmd.hpp +++ b/source/api_c/include/deepmd.hpp @@ -971,7 +971,7 @@ class DeepPot { * @warning Natoms should not be zero when computing multiple frames. **/ template - void compute( + void compute_spin( ENERGYVTYPE &ener, std::vector &force, std::vector &force_mag, @@ -1105,7 +1105,7 @@ class DeepPot { * @warning Natoms should not be zero when computing multiple frames. **/ template - void compute( + void compute_spin( ENERGYVTYPE &ener, std::vector &force, std::vector &force_mag, @@ -1147,7 +1147,7 @@ class DeepPot { const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotCompute( + _DP_DeepPotComputeSP( dp, nframes, natoms, coord_, spin_, atype_, box_, fparam__, aparam__, ener_, force_, force_mag_, virial_, atomic_ener_, atomic_virial_); DP_CHECK_OK(DP_DeepPotCheckOK, dp); @@ -1221,7 +1221,7 @@ class DeepPot { }; // support spin template - void compute( + void compute_spin( ENERGYVTYPE &ener, std::vector &force, std::vector &force_mag, @@ -1345,7 +1345,7 @@ class DeepPot { }; // support spin template - void compute( + void compute_spin( ENERGYVTYPE &ener, std::vector &force, std::vector &force_mag, @@ -1946,7 +1946,7 @@ class DeepPotModelDevi { }; // support spin template - void compute( + void compute_spin( std::vector &ener, std::vector> &force, std::vector> &force_mag, @@ -2122,7 +2122,7 @@ class DeepPotModelDevi { }; // support spin template - void compute( + void compute_spin( std::vector &ener, std::vector> &force, std::vector> &force_mag, diff --git a/source/api_c/src/c_api.cc b/source/api_c/src/c_api.cc index a086e0eb75..9dae45eb92 100644 --- a/source/api_c/src/c_api.cc +++ b/source/api_c/src/c_api.cc @@ -289,7 +289,7 @@ inline void DP_DeepPotCompute_variant_sp(DP_DeepPot* dp, std::vector e; std::vector f, fm, v, ae, av; - DP_REQUIRES_OK(dp, dp->dp.compute(e, f, fm, v, ae, av, coord_, spin_, atype_, + DP_REQUIRES_OK(dp, dp->dp.compute_spin(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, fparam_, aparam_)); // copy from C++ vectors to C arrays, if not NULL pointer if (energy) { @@ -486,7 +486,7 @@ inline void DP_DeepPotComputeNList_variant_sp(DP_DeepPot* dp, std::vector e; std::vector f, fm, v, ae, av; DP_REQUIRES_OK( - dp, dp->dp.compute(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, + dp, dp->dp.compute_spin(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, nghost, nlist->nl, ago, fparam_, aparam_)); // copy from C++ vectors to C arrays, if not NULL pointer if (energy) { @@ -894,11 +894,11 @@ void DP_DeepPotModelDeviComputeNList_variant_sp(DP_DeepPotModelDevi* dp, std::vector> f, fm, v, ae, av; if (atomic_energy || atomic_virial) { DP_REQUIRES_OK( - dp, dp->dp.compute(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, + dp, dp->dp.compute_spin(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, nghost, nlist->nl, ago, fparam_, aparam_)); } else { DP_REQUIRES_OK( - dp, dp->dp.compute(e, f, fm, v, coord_, spin_, atype_, cell_, nghost, + dp, dp->dp.compute_spin(e, f, fm, v, coord_, spin_, atype_, cell_, nghost, nlist->nl, ago, fparam_, aparam_)); } // 2D vector to 2D array, flatten first diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h index eaf9995794..34a5f530d9 100644 --- a/source/api_cc/include/DeepPot.h +++ b/source/api_cc/include/DeepPot.h @@ -459,7 +459,7 @@ class DeepPot { * @{ **/ template - void compute(ENERGYTYPE& ener, + void compute_spin(ENERGYTYPE& ener, std::vector& force, std::vector& force_mag, std::vector& virial, @@ -470,7 +470,7 @@ class DeepPot { const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); template - void compute(std::vector& ener, + void compute_spin(std::vector& ener, std::vector& force, std::vector& force_mag, std::vector& virial, @@ -558,7 +558,7 @@ class DeepPot { * @{ **/ template - void compute(ENERGYTYPE& ener, + void compute_spin(ENERGYTYPE& ener, std::vector& force, std::vector& force_mag, std::vector& virial, @@ -572,7 +572,7 @@ class DeepPot { const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); template - void compute(std::vector& ener, + void compute_spin(std::vector& ener, std::vector& force, std::vector& force_mag, std::vector& virial, @@ -660,7 +660,7 @@ class DeepPot { * @{ **/ template - void compute(ENERGYTYPE& ener, + void compute_spin(ENERGYTYPE& ener, std::vector& force, std::vector& force_mag, std::vector& virial, @@ -673,7 +673,7 @@ class DeepPot { const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); template - void compute(std::vector& ener, + void compute_spin(std::vector& ener, std::vector& force, std::vector& force_mag, std::vector& virial, @@ -773,7 +773,7 @@ class DeepPot { * @{ **/ template - void compute(ENERGYTYPE& ener, + void compute_spin(ENERGYTYPE& ener, std::vector& force, std::vector& force_mag, std::vector& virial, @@ -789,7 +789,7 @@ class DeepPot { const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); template - void compute(std::vector& ener, + void compute_spin(std::vector& ener, std::vector& force, std::vector& force_mag, std::vector& virial, @@ -1105,7 +1105,7 @@ class DeepPotModelDevi { *same aparam. **/ template - void compute(std::vector& all_ener, + void compute_spin(std::vector& all_ener, std::vector >& all_force, std::vector >& all_force_mag, std::vector >& all_virial, @@ -1189,7 +1189,7 @@ class DeepPotModelDevi { *same aparam. **/ template - void compute(std::vector& all_ener, + void compute_spin(std::vector& all_ener, std::vector >& all_force, std::vector >& all_force_mag, std::vector >& all_virial, diff --git a/source/api_cc/src/DeepPot.cc b/source/api_cc/src/DeepPot.cc index d69e749ac2..4afdf6442e 100644 --- a/source/api_cc/src/DeepPot.cc +++ b/source/api_cc/src/DeepPot.cc @@ -136,7 +136,7 @@ template void DeepPot::compute(std::vector& dener, // support spin template -void DeepPot::compute(ENERGYTYPE& dener, +void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -155,7 +155,7 @@ void DeepPot::compute(ENERGYTYPE& dener, } template -void DeepPot::compute(std::vector& dener, +void DeepPot::compute_spin(std::vector& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -171,7 +171,7 @@ void DeepPot::compute(std::vector& dener, false); } -template void DeepPot::compute(ENERGYTYPE& dener, +template void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -182,7 +182,7 @@ template void DeepPot::compute(ENERGYTYPE& dener, const std::vector& fparam, const std::vector& aparam); -template void DeepPot::compute(ENERGYTYPE& dener, +template void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -193,7 +193,7 @@ template void DeepPot::compute(ENERGYTYPE& dener, const std::vector& fparam, const std::vector& aparam); -template void DeepPot::compute(std::vector& dener, +template void DeepPot::compute_spin(std::vector& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -204,7 +204,7 @@ template void DeepPot::compute(std::vector& dener, const std::vector& fparam, const std::vector& aparam); -template void DeepPot::compute(std::vector& dener, +template void DeepPot::compute_spin(std::vector& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -301,7 +301,7 @@ template void DeepPot::compute(std::vector& dener, // support spin template -void DeepPot::compute(ENERGYTYPE& dener, +void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -323,7 +323,7 @@ void DeepPot::compute(ENERGYTYPE& dener, } template -void DeepPot::compute(std::vector& dener, +void DeepPot::compute_spin(std::vector& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -342,7 +342,8 @@ void DeepPot::compute(std::vector& dener, ago, fparam_, aparam__, false); } -template void DeepPot::compute(ENERGYTYPE& dener, +// nlist, no atomic : nframe * precision +template void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -356,7 +357,7 @@ template void DeepPot::compute(ENERGYTYPE& dener, const std::vector& fparam, const std::vector& aparam_); -template void DeepPot::compute(ENERGYTYPE& dener, +template void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -370,7 +371,7 @@ template void DeepPot::compute(ENERGYTYPE& dener, const std::vector& fparam, const std::vector& aparam_); -template void DeepPot::compute(std::vector& dener, +template void DeepPot::compute_spin(std::vector& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -384,7 +385,7 @@ template void DeepPot::compute(std::vector& dener, const std::vector& fparam, const std::vector& aparam_); -template void DeepPot::compute(std::vector& dener, +template void DeepPot::compute_spin(std::vector& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -475,7 +476,7 @@ template void DeepPot::compute(std::vector& dener, // support spin template -void DeepPot::compute(ENERGYTYPE& dener, +void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -494,7 +495,7 @@ void DeepPot::compute(ENERGYTYPE& dener, dener = dener_[0]; } template -void DeepPot::compute(std::vector& dener, +void DeepPot::compute_spin(std::vector& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -510,7 +511,7 @@ void DeepPot::compute(std::vector& dener, datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, true); } -template void DeepPot::compute(ENERGYTYPE& dener, +template void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -523,7 +524,7 @@ template void DeepPot::compute(ENERGYTYPE& dener, const std::vector& fparam, const std::vector& aparam); -template void DeepPot::compute(ENERGYTYPE& dener, +template void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -536,7 +537,7 @@ template void DeepPot::compute(ENERGYTYPE& dener, const std::vector& fparam, const std::vector& aparam); -template void DeepPot::compute(std::vector& dener, +template void DeepPot::compute_spin(std::vector& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -549,7 +550,7 @@ template void DeepPot::compute(std::vector& dener, const std::vector& fparam, const std::vector& aparam); -template void DeepPot::compute(std::vector& dener, +template void DeepPot::compute_spin(std::vector& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -658,7 +659,7 @@ template void DeepPot::compute(std::vector& dener, // support spin template -void DeepPot::compute(ENERGYTYPE& dener, +void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -680,7 +681,7 @@ void DeepPot::compute(ENERGYTYPE& dener, dener = dener_[0]; } template -void DeepPot::compute(std::vector& dener, +void DeepPot::compute_spin(std::vector& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -699,8 +700,8 @@ void DeepPot::compute(std::vector& dener, datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, ago, fparam_, aparam__, true); } - -template void DeepPot::compute(ENERGYTYPE& dener, +// nlist, atomic : nframe * precision +template void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -716,7 +717,7 @@ template void DeepPot::compute(ENERGYTYPE& dener, const std::vector& fparam, const std::vector& aparam_); -template void DeepPot::compute(ENERGYTYPE& dener, +template void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -732,7 +733,7 @@ template void DeepPot::compute(ENERGYTYPE& dener, const std::vector& fparam, const std::vector& aparam_); -template void DeepPot::compute(std::vector& dener, +template void DeepPot::compute_spin(std::vector& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -748,7 +749,7 @@ template void DeepPot::compute(std::vector& dener, const std::vector& fparam, const std::vector& aparam_); -template void DeepPot::compute(std::vector& dener, +template void DeepPot::compute_spin(std::vector& dener, std::vector& dforce_, std::vector& dforce_mag_, std::vector& dvirial, @@ -1121,8 +1122,9 @@ template void DeepPotModelDevi::compute( const std::vector& fparam, const std::vector& aparam); +// support spin template -void DeepPotModelDevi::compute( +void DeepPotModelDevi::compute_spin( std::vector& all_energy, std::vector>& all_force, std::vector>& all_force_mag, @@ -1144,13 +1146,14 @@ void DeepPotModelDevi::compute( all_force_mag.resize(numb_models); all_virial.resize(numb_models); for (unsigned ii = 0; ii < numb_models; ++ii) { - dps[ii].compute(all_energy[ii], all_force[ii], all_force_mag[ii], + dps[ii].compute_spin(all_energy[ii], all_force[ii], all_force_mag[ii], all_virial[ii], dcoord_, dspin_, datype_, dbox, nghost, lmp_list, ago, fparam, aparam_); } } -template void DeepPotModelDevi::compute( +// nlist, no atomic: precision +template void DeepPotModelDevi::compute_spin( std::vector& all_energy, std::vector>& all_force, std::vector>& all_force_mag, @@ -1165,7 +1168,7 @@ template void DeepPotModelDevi::compute( const std::vector& fparam, const std::vector& aparam); -template void DeepPotModelDevi::compute( +template void DeepPotModelDevi::compute_spin( std::vector& all_energy, std::vector>& all_force, std::vector>& all_force_mag, @@ -1240,8 +1243,9 @@ template void DeepPotModelDevi::compute( const std::vector& fparam, const std::vector& aparam); +// support spin template -void DeepPotModelDevi::compute( +void DeepPotModelDevi::compute_spin( std::vector& all_energy, std::vector>& all_force, std::vector>& all_force_mag, @@ -1267,14 +1271,15 @@ void DeepPotModelDevi::compute( all_atom_energy.resize(numb_models); all_atom_virial.resize(numb_models); for (unsigned ii = 0; ii < numb_models; ++ii) { - dps[ii].compute(all_energy[ii], all_force[ii], all_force_mag[ii], + dps[ii].compute_spin(all_energy[ii], all_force[ii], all_force_mag[ii], all_virial[ii], all_atom_energy[ii], all_atom_virial[ii], dcoord_, dspin_, datype_, dbox, nghost, lmp_list, ago, fparam, aparam_); } } -template void DeepPotModelDevi::compute( +// nlist, atomic : precision +template void DeepPotModelDevi::compute_spin( std::vector& all_energy, std::vector>& all_force, std::vector>& all_force_mag, @@ -1291,7 +1296,7 @@ template void DeepPotModelDevi::compute( const std::vector& fparam, const std::vector& aparam); -template void DeepPotModelDevi::compute( +template void DeepPotModelDevi::compute_spin( std::vector& all_energy, std::vector>& all_force, std::vector>& all_force_mag, diff --git a/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc b/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc index df325ab5de..c2cb01f6a8 100644 --- a/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc +++ b/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc @@ -125,7 +125,7 @@ TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist) { deepmd::DeepPot& dp = this->dp; double ener; std::vector force, force_mag, virial; - dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); + dp.compute_spin(ener, force, force_mag, virial, coord, spin, atype, box); EXPECT_EQ(force.size(), natoms * 3); EXPECT_EQ(force_mag.size(), natoms * 3); @@ -157,7 +157,7 @@ TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist_atomic) { deepmd::DeepPot& dp = this->dp; double ener; std::vector force, force_mag, virial, atom_ener, atom_vir; - dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, + dp.compute_spin(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, atype, box); EXPECT_EQ(force.size(), natoms * 3); diff --git a/source/lmp/pair_base.cpp b/source/lmp/pair_base.cpp new file mode 100644 index 0000000000..e98a4f09f5 --- /dev/null +++ b/source/lmp/pair_base.cpp @@ -0,0 +1,872 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#include + +#include +#include +#include +#include +#include +#include + +#include "atom.h" +#include "citeme.h" +#include "comm.h" +#include "compute.h" +#include "domain.h" +#include "error.h" +#include "fix.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "output.h" +#include "update.h" +#if LAMMPS_VERSION_NUMBER >= 20210831 +// in lammps #2902, fix_ttm members turns from private to protected +#define USE_TTM 1 +#include "fix_ttm_dp.h" +#endif + +#include "deepmd_version.h" +#include "pair_base.h" + +using namespace LAMMPS_NS; +using namespace std; + +static int stringCmp(const void *a, const void *b) { + char *m = (char *)a; + char *n = (char *)b; + int i, sum = 0; + + for (i = 0; i < MPI_MAX_PROCESSOR_NAME; i++) { + if (m[i] == n[i]) { + continue; + } else { + sum = m[i] - n[i]; + break; + } + } + return sum; +} + +int PairDeepMDBase::get_node_rank() { + char host_name[MPI_MAX_PROCESSOR_NAME]; + memset(host_name, '\0', sizeof(char) * MPI_MAX_PROCESSOR_NAME); + char(*host_names)[MPI_MAX_PROCESSOR_NAME]; + int n, namelen, color, rank, nprocs, myrank; + size_t bytes; + MPI_Comm nodeComm; + + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + MPI_Comm_size(MPI_COMM_WORLD, &nprocs); + MPI_Get_processor_name(host_name, &namelen); + + bytes = nprocs * sizeof(char[MPI_MAX_PROCESSOR_NAME]); + host_names = (char(*)[MPI_MAX_PROCESSOR_NAME])malloc(bytes); + for (int ii = 0; ii < nprocs; ii++) { + memset(host_names[ii], '\0', sizeof(char) * MPI_MAX_PROCESSOR_NAME); + } + + strcpy(host_names[rank], host_name); + + for (n = 0; n < nprocs; n++) { + MPI_Bcast(&(host_names[n]), MPI_MAX_PROCESSOR_NAME, MPI_CHAR, n, + MPI_COMM_WORLD); + } + qsort(host_names, nprocs, sizeof(char[MPI_MAX_PROCESSOR_NAME]), stringCmp); + + color = 0; + for (n = 0; n < nprocs - 1; n++) { + if (strcmp(host_name, host_names[n]) == 0) { + break; + } + if (strcmp(host_names[n], host_names[n + 1])) { + color++; + } + } + + MPI_Comm_split(MPI_COMM_WORLD, color, 0, &nodeComm); + MPI_Comm_rank(nodeComm, &myrank); + + MPI_Barrier(MPI_COMM_WORLD); + int looprank = myrank; + // printf (" Assigning device %d to process on node %s rank %d, + // OK\n",looprank, host_name, rank ); + free(host_names); + return looprank; +} + +std::string PairDeepMDBase::get_file_content(const std::string &model) { + int myrank = 0, root = 0; + MPI_Comm_rank(MPI_COMM_WORLD, &myrank); + int nchar = 0; + std::string file_content; + if (myrank == root) { + deepmd_compat::read_file_to_string(model, file_content); + nchar = file_content.size(); + } + MPI_Bcast(&nchar, 1, MPI_INT, root, MPI_COMM_WORLD); + char *buff = (char *)malloc(sizeof(char) * nchar); + if (myrank == root) { + memcpy(buff, file_content.c_str(), sizeof(char) * nchar); + } + MPI_Bcast(buff, nchar, MPI_CHAR, root, MPI_COMM_WORLD); + file_content.resize(nchar); + for (unsigned ii = 0; ii < nchar; ++ii) { + file_content[ii] = buff[ii]; + } + free(buff); + return file_content; +} + +std::vector PairDeepMDBase::get_file_content( + const std::vector &models) { + std::vector file_contents(models.size()); + for (unsigned ii = 0; ii < models.size(); ++ii) { + file_contents[ii] = get_file_content(models[ii]); + } + return file_contents; +} + +void PairDeepMDBase::make_fparam_from_compute(vector &fparam) { + assert(do_compute_fparam); + + int icompute = modify->find_compute(compute_fparam_id); + Compute *compute = modify->compute[icompute]; + + if (!compute) { + error->all(FLERR, "compute id is not found: " + compute_fparam_id); + } + fparam.resize(dim_fparam); + + if (dim_fparam == 1) { + if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) { + compute->compute_scalar(); + compute->invoked_flag |= Compute::INVOKED_SCALAR; + } + fparam[0] = compute->scalar; + } else if (dim_fparam > 1) { + if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { + compute->compute_vector(); + compute->invoked_flag |= Compute::INVOKED_VECTOR; + } + double *cvector = compute->vector; + for (int jj = 0; jj < dim_fparam; ++jj) { + fparam[jj] = cvector[jj]; + } + } +} + +void PairDeepMDBase::make_aparam_from_compute(vector &aparam) { + assert(do_compute_aparam); + + int icompute = modify->find_compute(compute_aparam_id); + Compute *compute = modify->compute[icompute]; + + if (!compute) { + error->all(FLERR, "compute id is not found: " + compute_aparam_id); + } + int nlocal = atom->nlocal; + aparam.resize(static_cast(dim_aparam) * nlocal); + + if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { + compute->compute_peratom(); + compute->invoked_flag |= Compute::INVOKED_PERATOM; + } + if (dim_aparam == 1) { + double *cvector = compute->vector_atom; + aparam.assign(cvector, cvector + nlocal); + } else if (dim_aparam > 1) { + double **carray = compute->array_atom; + for (int ii = 0; ii < nlocal; ++ii) { + for (int jj = 0; jj < dim_aparam; ++jj) { + aparam[ii * dim_aparam + jj] = carray[ii][jj]; + } + } + } +} + +#ifdef USE_TTM +void PairDeepMDBase::make_ttm_fparam(vector &fparam) { + assert(do_ttm); + // get ttm_fix + const FixTTMDP *ttm_fix = NULL; + for (int ii = 0; ii < modify->nfix; ii++) { + if (string(modify->fix[ii]->id) == ttm_fix_id) { + ttm_fix = dynamic_cast(modify->fix[ii]); + } + } + if (!ttm_fix) { + error->all(FLERR, "fix ttm id is not found: " + ttm_fix_id); + } + + fparam.resize(dim_fparam); + + vector nnodes = ttm_fix->get_nodes(); + int nxnodes = nnodes[0]; + int nynodes = nnodes[1]; + int nznodes = nnodes[2]; + double ***const T_electron = ttm_fix->get_T_electron(); + + int numb_effective_nodes = 0; + double total_Te = 0; + + // loop over grids to get average electron temperature + for (int ixnode = 0; ixnode < nxnodes; ixnode++) { + for (int iynode = 0; iynode < nynodes; iynode++) { + for (int iznode = 0; iznode < nznodes; iznode++) { + if (T_electron[ixnode][iynode][iznode] != 0) { + numb_effective_nodes += 1; + total_Te += T_electron[ixnode][iynode][iznode]; + } + } + } + } + + fparam[0] = total_Te / numb_effective_nodes; +} +#endif + +#ifdef USE_TTM +void PairDeepMDBase::make_ttm_aparam(vector &daparam) { + assert(do_ttm); + // get ttm_fix + const FixTTMDP *ttm_fix = NULL; + for (int ii = 0; ii < modify->nfix; ii++) { + if (string(modify->fix[ii]->id) == ttm_fix_id) { + ttm_fix = dynamic_cast(modify->fix[ii]); + } + } + if (!ttm_fix) { + error->all(FLERR, "fix ttm id is not found: " + ttm_fix_id); + } + // modify + double **x = atom->x; + int *mask = atom->mask; + int nlocal = atom->nlocal; + vector nnodes = ttm_fix->get_nodes(); + int nxnodes = nnodes[0]; + int nynodes = nnodes[1]; + int nznodes = nnodes[2]; + double ***const T_electron = ttm_fix->get_T_electron(); + double dx = domain->xprd / nxnodes; + double dy = domain->yprd / nynodes; + double dz = domain->zprd / nynodes; + // resize daparam + daparam.resize(nlocal); + // loop over atoms to assign aparam + for (int ii = 0; ii < nlocal; ii++) { + if (mask[ii] & ttm_fix->groupbit) { + double xscale = (x[ii][0] - domain->boxlo[0]) / domain->xprd; + double yscale = (x[ii][1] - domain->boxlo[1]) / domain->yprd; + double zscale = (x[ii][2] - domain->boxlo[2]) / domain->zprd; + int ixnode = static_cast(xscale * nxnodes); + int iynode = static_cast(yscale * nynodes); + int iznode = static_cast(zscale * nznodes); + // https://stackoverflow.com/a/1907585/9567349 + ixnode = ((ixnode % nxnodes) + nxnodes) % nxnodes; + iynode = ((iynode % nynodes) + nynodes) % nynodes; + iznode = ((iznode % nznodes) + nznodes) % nznodes; + daparam[ii] = T_electron[ixnode][iynode][iznode]; + } + } +} +#endif + +void PairDeepMDBase::cum_sum(std::map &sum, std::map &vec) { + sum[0] = 0; + for (int ii = 1; ii < vec.size(); ++ii) { + sum[ii] = sum[ii - 1] + vec[ii - 1]; + } +} + +PairDeepMDBase::PairDeepMDBase(LAMMPS *lmp, const char* cite_user_package) + : Pair(lmp) + +{ + if (lmp->citeme) { + lmp->citeme->add(cite_user_package); + } + if (strcmp(update->unit_style, "lj") == 0) { + error->all(FLERR, + "Pair deepmd does not support unit style lj. Please use other " + "unit styles like metal or real unit instead. You may set it by " + "\"units metal\" or \"units real\""); + } + ener_unit_cvt_factor = force->boltz / 8.617343e-5; + dist_unit_cvt_factor = force->angstrom; + force_unit_cvt_factor = ener_unit_cvt_factor / dist_unit_cvt_factor; + + restartinfo = 1; +#if LAMMPS_VERSION_NUMBER >= 20201130 + centroidstressflag = + CENTROID_AVAIL; // set centroidstressflag = CENTROID_AVAIL to allow the + // use of the centroid/stress/atom. Added by Davide Tisi +#else + centroidstressflag = 2; // set centroidstressflag = 2 to allow the use of the + // centroid/stress/atom. Added by Davide Tisi +#endif + pppmflag = 1; + respa_enable = 0; + writedata = 0; + + cutoff = 0.; + numb_types = 0; + numb_types_spin = 0; + numb_models = 0; + out_freq = 0; + out_each = 0; + out_rel = 0; + out_rel_v = 0; + stdf_comm_buff_size = 0; + eps = 0.; + eps_v = 0.; + scale = NULL; + do_ttm = false; + do_compute_fparam = false; + do_compute_aparam = false; + single_model = false; + multi_models_mod_devi = false; + multi_models_no_mod_devi = false; + is_restart = false; + // set comm size needed by this Pair + comm_reverse = 1; + + print_summary(" "); +} + +void PairDeepMDBase::print_summary(const string pre) const { + if (comm->me == 0) { + // capture cout to a string, then call LAMMPS's utils::logmesg + // https://stackoverflow.com/a/4043813/9567349 + std::stringstream buffer; + std::streambuf *sbuf = std::cout.rdbuf(); + std::cout.rdbuf(buffer.rdbuf()); + + cout << "Summary of lammps deepmd module ..." << endl; + cout << pre << ">>> Info of deepmd-kit:" << endl; + deep_pot.print_summary(pre); + cout << pre << ">>> Info of lammps module:" << endl; + cout << pre << "use deepmd-kit at: " << STR_DEEPMD_ROOT << endl; + cout << pre << "source: " << STR_GIT_SUMM << endl; + cout << pre << "source branch: " << STR_GIT_BRANCH << endl; + cout << pre << "source commit: " << STR_GIT_HASH << endl; + cout << pre << "source commit at: " << STR_GIT_DATE << endl; + cout << pre << "build float prec: " << STR_FLOAT_PREC << endl; + cout << pre << "build with tf inc: " << STR_TensorFlow_INCLUDE_DIRS + << endl; + cout << pre << "build with tf lib: " << STR_TensorFlow_LIBRARY << endl; + + std::cout.rdbuf(sbuf); + utils::logmesg(lmp, buffer.str()); + } +} + +PairDeepMDBase::~PairDeepMDBase() { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(scale); + } +} + +void PairDeepMDBase::allocate() { + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag, n + 1, n + 1, "pair:setflag"); + memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); + memory->create(scale, n + 1, n + 1, "pair:scale"); + + for (int i = 1; i <= n; i++) { + for (int j = i; j <= n; j++) { + setflag[i][j] = 0; + scale[i][j] = 0; + } + } + for (int i = 1; i <= numb_types; ++i) { + if (i > n) { + continue; + } + for (int j = i; j <= numb_types; ++j) { + if (j > n) { + continue; + } + setflag[i][j] = 1; + scale[i][j] = 1.0; + } + } +} + +static bool is_key(const string &input) { + vector keys; + keys.push_back("out_freq"); + keys.push_back("out_file"); + keys.push_back("fparam"); + keys.push_back("aparam"); + keys.push_back("fparam_from_compute"); + keys.push_back("aparam_from_compute"); + keys.push_back("ttm"); + keys.push_back("atomic"); + keys.push_back("relative"); + keys.push_back("relative_v"); + keys.push_back("virtual_len"); + keys.push_back("spin_norm"); + + for (int ii = 0; ii < keys.size(); ++ii) { + if (input == keys[ii]) { + return true; + } + } + return false; +} + +void PairDeepMDBase::settings(int narg, char **arg) { + if (narg <= 0) { + error->all(FLERR, "Illegal pair_style command"); + } + + vector models; + int iarg = 0; + while (iarg < narg) { + if (is_key(arg[iarg])) { + break; + } + iarg++; + } + for (int ii = 0; ii < iarg; ++ii) { + models.push_back(arg[ii]); + } + numb_models = models.size(); + if (numb_models == 1) { + try { + deep_pot.init(arg[0], get_node_rank(), get_file_content(arg[0])); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + cutoff = deep_pot.cutoff() * dist_unit_cvt_factor; + numb_types = deep_pot.numb_types(); + numb_types_spin = deep_pot.numb_types_spin(); + dim_fparam = deep_pot.dim_fparam(); + dim_aparam = deep_pot.dim_aparam(); + } else { + try { + deep_pot.init(arg[0], get_node_rank(), get_file_content(arg[0])); + deep_pot_model_devi.init(models, get_node_rank(), + get_file_content(models)); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + cutoff = deep_pot_model_devi.cutoff() * dist_unit_cvt_factor; + numb_types = deep_pot_model_devi.numb_types(); + numb_types_spin = deep_pot_model_devi.numb_types_spin(); + dim_fparam = deep_pot_model_devi.dim_fparam(); + dim_aparam = deep_pot_model_devi.dim_aparam(); + assert(cutoff == deep_pot.cutoff() * dist_unit_cvt_factor); + assert(numb_types == deep_pot.numb_types()); + assert(numb_types_spin == deep_pot.numb_types_spin()); + assert(dim_fparam == deep_pot.dim_fparam()); + assert(dim_aparam == deep_pot.dim_aparam()); + } + + out_freq = 100; + out_file = "model_devi.out"; + out_each = 0; + out_rel = 0; + eps = 0.; + fparam.clear(); + aparam.clear(); + while (iarg < narg) { + if (!is_key(arg[iarg])) { + error->all(FLERR, + "Illegal pair_style command\nwrong number of parameters\n"); + } + if (string(arg[iarg]) == string("out_freq")) { + if (iarg + 1 >= narg) { + error->all(FLERR, "Illegal out_freq, not provided"); + } + out_freq = atoi(arg[iarg + 1]); + iarg += 2; + } else if (string(arg[iarg]) == string("out_file")) { + if (iarg + 1 >= narg) { + error->all(FLERR, "Illegal out_file, not provided"); + } + out_file = string(arg[iarg + 1]); + iarg += 2; + } else if (string(arg[iarg]) == string("fparam")) { + for (int ii = 0; ii < dim_fparam; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + char tmp[1024]; + sprintf(tmp, "Illegal fparam, the dimension should be %d", + dim_fparam); + error->all(FLERR, tmp); + } + fparam.push_back(atof(arg[iarg + 1 + ii])); + } + iarg += 1 + dim_fparam; + } else if (string(arg[iarg]) == string("aparam")) { + for (int ii = 0; ii < dim_aparam; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + char tmp[1024]; + sprintf(tmp, "Illegal aparam, the dimension should be %d", + dim_aparam); + error->all(FLERR, tmp); + } + aparam.push_back(atof(arg[iarg + 1 + ii])); + } + iarg += 1 + dim_aparam; + } else if (string(arg[iarg]) == string("ttm")) { +#ifdef USE_TTM + for (int ii = 0; ii < 1; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + error->all(FLERR, "invalid ttm key: should be ttm ttm_fix_id(str)"); + } + } + do_ttm = true; + ttm_fix_id = arg[iarg + 1]; + iarg += 1 + 1; +#else + error->all(FLERR, + "The deepmd-kit was compiled without support for TTM, please " + "rebuild it with LAMMPS version >=20210831"); +#endif + } + + /////////////////////////////////////////////// + // pair_style deepmd cp.pb fparam_from_compute TEMP + // compute TEMP all temp + ////////////////////////////////////////////// + else if (string(arg[iarg]) == string("fparam_from_compute")) { + for (int ii = 0; ii < 1; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + error->all(FLERR, + "invalid fparam_from_compute key: should be " + "fparam_from_compute compute_fparam_id(str)"); + } + } + do_compute_fparam = true; + compute_fparam_id = arg[iarg + 1]; + iarg += 1 + 1; + } else if (string(arg[iarg]) == string("aparam_from_compute")) { + for (int ii = 0; ii < 1; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + error->all(FLERR, + "invalid aparam_from_compute key: should be " + "aparam_from_compute compute_aparam_id(str)"); + } + } + do_compute_aparam = true; + compute_aparam_id = arg[iarg + 1]; + iarg += 1 + 1; + } else if (string(arg[iarg]) == string("atomic")) { + out_each = 1; + iarg += 1; + } else if (string(arg[iarg]) == string("relative")) { + out_rel = 1; + eps = atof(arg[iarg + 1]) / ener_unit_cvt_factor; + iarg += 2; + } else if (string(arg[iarg]) == string("relative_v")) { + out_rel_v = 1; + eps_v = atof(arg[iarg + 1]) / ener_unit_cvt_factor; + iarg += 2; + } else if (string(arg[iarg]) == string("virtual_len")) { + virtual_len.resize(numb_types_spin); + for (int ii = 0; ii < numb_types_spin; ++ii) { + virtual_len[ii] = atof(arg[iarg + ii + 1]); + } + iarg += numb_types_spin + 1; + } else if (string(arg[iarg]) == string("spin_norm")) { + spin_norm.resize(numb_types_spin); + for (int ii = 0; ii < numb_types_spin; ++ii) { + spin_norm[ii] = atof(arg[iarg + ii + 1]); + } + iarg += numb_types_spin + 1; + } + } + + if (out_freq < 0) { + error->all(FLERR, "Illegal out_freq, should be >= 0"); + } + if ((int)do_ttm + (int)do_compute_aparam + (int)(aparam.size() > 0) > 1) { + error->all(FLERR, + "aparam, aparam_from_compute, and ttm should NOT be set " + "simultaneously"); + } + if (do_compute_fparam && fparam.size() > 0) { + error->all( + FLERR, + "fparam and fparam_from_compute should NOT be set simultaneously"); + } + + if (comm->me == 0) { + if (numb_models > 1 && out_freq > 0) { + if (!is_restart) { + fp.open(out_file); + fp << scientific; + if (!atom->sp_flag) { + fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" + << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" + << setw(18 + 1) << "max_devi_f" << setw(18 + 1) << "min_devi_f" + << setw(18 + 1) << "avg_devi_f"; + if (out_each) { + // at this time, we don't know how many atoms + fp << setw(18 + 1) << "atm_devi_f(N)"; + } + fp << endl; + } else { + fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" + << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" + << setw(18 + 1) << "max_devi_fr" << setw(18 + 1) << "min_devi_fr" + << setw(18 + 1) << "avg_devi_fr" << setw(18 + 1) << "max_devi_fm" + << setw(18 + 1) << "min_devi_fm" << setw(18 + 1) << "avg_devi_fm" + << endl; + } + } else { + fp.open(out_file, std::ofstream::out | std::ofstream::app); + fp << scientific; + } + } + string pre = " "; + cout << pre << ">>> Info of model(s):" << endl + << pre << "using " << setw(3) << numb_models << " model(s): "; + if (narg == 1) { + cout << arg[0] << " "; + } else { + for (int ii = 0; ii < models.size(); ++ii) { + cout << models[ii] << " "; + } + } + cout << endl + << pre << "rcut in model: " << cutoff << endl + << pre << "ntypes in model: " << numb_types << endl; + if (fparam.size() > 0) { + cout << pre << "using fparam(s): "; + for (int ii = 0; ii < dim_fparam; ++ii) { + cout << fparam[ii] << " "; + } + cout << endl; + } + if (do_compute_fparam) { + cout << pre << "using compute id (fparam): "; + cout << compute_fparam_id << " " << endl; + } + if (do_compute_aparam) { + cout << pre << "using compute id (aparam): "; + cout << compute_aparam_id << " " << endl; + } + if (aparam.size() > 0) { + cout << pre << "using aparam(s): "; + for (int ii = 0; ii < aparam.size(); ++ii) { + cout << aparam[ii] << " "; + } + cout << endl; + } + if (do_ttm) { + cout << pre << "using ttm fix: "; + cout << ttm_fix_id << " "; + if (dim_fparam > 0) { + cout << "(fparam)" << endl; + } else if (dim_aparam > 0) { + cout << "(aparam)" << endl; + } + } + } + + // comm_reverse = numb_models * 3; + if (atom->sp_flag) { + comm_reverse = numb_models * 3 * 2; + } else { + comm_reverse = numb_models * 3; + } + all_force.resize(numb_models); +} + +void PairDeepMDBase::read_restart(FILE *) { is_restart = true; } + +void PairDeepMDBase::write_restart(FILE *) { + // pass +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairDeepMDBase::coeff(int narg, char **arg) { + if (!allocated) { + allocate(); + } + + int n = atom->ntypes; + int ilo, ihi, jlo, jhi; + ilo = 0; + jlo = 0; + ihi = n; + jhi = n; + if (narg >= 2) { + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + if (ilo != 1 || jlo != 1 || ihi != n || jhi != n) { + error->all(FLERR, + "deepmd requires that the scale should be set to all atom " + "types, i.e. pair_coeff * *."); + } + } + if (narg <= 2) { + type_idx_map.resize(n); + for (int ii = 0; ii < n; ++ii) { + type_idx_map[ii] = ii; + } + } else { + int iarg = 2; + + // type_map is a list of strings with undetermined length + // note: although we have numb_types from the model, we do not require + // the number of types in the system matches that in the model + std::vector type_map; + std::string type_map_str; + deep_pot.get_type_map(type_map_str); + // convert the string to a vector of strings + std::istringstream iss(type_map_str); + std::string type_name; + while (iss >> type_name) { + type_map.push_back(type_name); + } + + type_idx_map.clear(); + type_names.clear(); + while (iarg < narg) { + std::string type_name = arg[iarg]; + type_names.push_back(type_name); + bool found_element = false; + for (int ii = 0; ii < type_map.size(); ++ii) { + if (type_map[ii] == type_name) { + type_idx_map.push_back(ii); + found_element = true; + break; + } + } + if (!found_element && "NULL" == type_name) { + type_idx_map.push_back(type_map.size()); // ghost type + found_element = true; + } + if (!found_element) { + error->all(FLERR, "pair_coeff: element " + type_name + + " not found in the model"); + } + iarg += 1; + } + numb_types = type_idx_map.size(); + if (numb_types < n) { + type_idx_map.resize(n); + for (int ii = numb_types; ii < n; ++ii) { + type_idx_map[ii] = -1; + } + } + } + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + setflag[i][j] = 1; + scale[i][j] = 1.0; + if (i > numb_types || j > numb_types) { + char warning_msg[1024]; + sprintf(warning_msg, + "Interaction between types %d and %d is set with deepmd, but " + "will be ignored.\n Deepmd model has only %d types, it only " + "computes the mulitbody interaction of types: 1-%d.", + i, j, numb_types, numb_types); + error->warning(FLERR, warning_msg); + } + } + } +} + +void PairDeepMDBase::init_style() { +#if LAMMPS_VERSION_NUMBER >= 20220324 + neighbor->add_request(this, NeighConst::REQ_FULL); +#else + int irequest = neighbor->request(this, instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + // neighbor->requests[irequest]->newton = 2; +#endif + if (out_each == 1) { + int ntotal = atom->natoms; + int nprocs = comm->nprocs; + if (ntotal > stdf_comm_buff_size) { + stdf_comm_buff_size = ntotal; + } + memory->create(counts, nprocs, "deepmd:counts"); + memory->create(displacements, nprocs, "deepmd:displacements"); + memory->create(stdfsend, ntotal, "deepmd:stdfsendall"); + memory->create(stdfrecv, ntotal, "deepmd:stdfrecvall"); + memory->create(tagsend, ntotal, "deepmd:tagsendall"); + memory->create(tagrecv, ntotal, "deepmd:tagrecvall"); + } +} + +double PairDeepMDBase::init_one(int i, int j) { + if (i > numb_types || j > numb_types) { + char warning_msg[1024]; + sprintf(warning_msg, + "Interaction between types %d and %d is set with deepmd, but will " + "be ignored.\n Deepmd model has only %d types, it only computes " + "the mulitbody interaction of types: 1-%d.", + i, j, numb_types, numb_types); + error->warning(FLERR, warning_msg); + } + + if (setflag[i][j] == 0) { + scale[i][j] = 1.0; + } + scale[j][i] = scale[i][j]; + + return cutoff; +} + +void *PairDeepMDBase::extract(const char *str, int &dim) { + if (strcmp(str, "cut_coul") == 0) { + dim = 0; + return (void *)&cutoff; + } + if (strcmp(str, "scale") == 0) { + dim = 2; + return (void *)scale; + } + return NULL; +} + +void ana_st(double &max, + double &min, + double &sum, + const vector &vec, + const int &nloc) { + if (nloc == 0) { + return; + } + max = vec[0]; + min = vec[0]; + sum = vec[0]; + for (unsigned ii = 1; ii < nloc; ++ii) { + if (vec[ii] > max) { + max = vec[ii]; + } + if (vec[ii] < min) { + min = vec[ii]; + } + sum += vec[ii]; + } +} + +void make_uniform_aparam(vector &daparam, + const vector &aparam, + const int &nlocal) { + unsigned dim_aparam = aparam.size(); + daparam.resize(static_cast(dim_aparam) * nlocal); + for (int ii = 0; ii < nlocal; ++ii) { + for (int jj = 0; jj < dim_aparam; ++jj) { + daparam[ii * dim_aparam + jj] = aparam[jj]; + } + } +} \ No newline at end of file diff --git a/source/lmp/pair_base.h b/source/lmp/pair_base.h new file mode 100644 index 0000000000..06c7a071d6 --- /dev/null +++ b/source/lmp/pair_base.h @@ -0,0 +1,116 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#ifndef LAMMPS_VERSION_NUMBER +#error Please define LAMMPS_VERSION_NUMBER to yyyymmdd +#endif + +#ifndef LMP_PAIR_NNP_BASE_H +#define LMP_PAIR_NNP_BASE_H + +#include "pair.h" +#ifdef DP_USE_CXX_API +#ifdef LMPPLUGIN +#include "DeepPot.h" +#else +#include "deepmd/DeepPot.h" +#endif +namespace deepmd_compat = deepmd; +#else +#ifdef LMPPLUGIN +#include "deepmd.hpp" +#else +#include "deepmd/deepmd.hpp" +#endif +namespace deepmd_compat = deepmd::hpp; +#endif +#include +#include +#include +#define FLOAT_PREC double + +namespace LAMMPS_NS { +class PairDeepMDBase : public Pair { + public: + PairDeepMDBase(class LAMMPS *, const char *); + ~PairDeepMDBase() override; + void *extract(const char *, int &) override; + void settings(int, char **) override; + void coeff(int, char **) override; + void init_style() override; + void write_restart(FILE *) override; + void read_restart(FILE *) override; + double init_one(int i, int j) override; + void print_summary(const std::string pre) const; + int get_node_rank(); + void cum_sum(std::map &, std::map &); + + std::string get_file_content(const std::string &model); + std::vector get_file_content( + const std::vector &models); + std::vector type_names; + double ener_unit_cvt_factor, dist_unit_cvt_factor, force_unit_cvt_factor; + + protected: + deepmd_compat::DeepPot deep_pot; + deepmd_compat::DeepPotModelDevi deep_pot_model_devi; + virtual void allocate(); + double **scale; + unsigned numb_models; + double cutoff; + int numb_types; + int numb_types_spin; + std::vector > all_force; + std::vector > all_force_mag; + std::ofstream fp; + int out_freq; + std::string out_file; + int dim_fparam; + int dim_aparam; + int out_each; + int out_rel; + int out_rel_v; + int stdf_comm_buff_size; + bool single_model; + bool multi_models_mod_devi; + bool multi_models_no_mod_devi; + bool is_restart; + std::vector virtual_len; + std::vector spin_norm; + // for spin systems, search new index of atoms by their old index + std::map new_idx_map; + std::map old_idx_map; + std::vector fparam; + std::vector aparam; + double eps; + double eps_v; + + void make_fparam_from_compute(std::vector &fparam); + bool do_compute_fparam; + std::string compute_fparam_id; + void make_aparam_from_compute(std::vector &aparam); + bool do_compute_aparam; + std::string compute_aparam_id; + + void make_ttm_fparam(std::vector &fparam); + + void make_ttm_aparam(std::vector &dparam); + bool do_ttm; + std::string ttm_fix_id; + int *counts, *displacements; + tagint *tagsend, *tagrecv; + double *stdfsend, *stdfrecv; + std::vector type_idx_map; +}; + +} // namespace LAMMPS_NS + + +void make_uniform_aparam(std::vector &daparam, + const std::vector &aparam, + const int &nlocal); +void ana_st(double &max, + double &min, + double &sum, + const std::vector &vec, + const int &nloc); + +#endif diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index 25f4441b1f..74514f9759 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -84,375 +84,14 @@ static const char cite_user_deepmd_package[] = " doi = {10.1063/5.0155600},\n" "}\n\n"; -static int stringCmp(const void *a, const void *b) { - char *m = (char *)a; - char *n = (char *)b; - int i, sum = 0; - - for (i = 0; i < MPI_MAX_PROCESSOR_NAME; i++) { - if (m[i] == n[i]) { - continue; - } else { - sum = m[i] - n[i]; - break; - } - } - return sum; -} - -int PairDeepMD::get_node_rank() { - char host_name[MPI_MAX_PROCESSOR_NAME]; - memset(host_name, '\0', sizeof(char) * MPI_MAX_PROCESSOR_NAME); - char(*host_names)[MPI_MAX_PROCESSOR_NAME]; - int n, namelen, color, rank, nprocs, myrank; - size_t bytes; - MPI_Comm nodeComm; - - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - MPI_Comm_size(MPI_COMM_WORLD, &nprocs); - MPI_Get_processor_name(host_name, &namelen); - - bytes = nprocs * sizeof(char[MPI_MAX_PROCESSOR_NAME]); - host_names = (char(*)[MPI_MAX_PROCESSOR_NAME])malloc(bytes); - for (int ii = 0; ii < nprocs; ii++) { - memset(host_names[ii], '\0', sizeof(char) * MPI_MAX_PROCESSOR_NAME); - } - - strcpy(host_names[rank], host_name); - - for (n = 0; n < nprocs; n++) { - MPI_Bcast(&(host_names[n]), MPI_MAX_PROCESSOR_NAME, MPI_CHAR, n, - MPI_COMM_WORLD); - } - qsort(host_names, nprocs, sizeof(char[MPI_MAX_PROCESSOR_NAME]), stringCmp); - - color = 0; - for (n = 0; n < nprocs - 1; n++) { - if (strcmp(host_name, host_names[n]) == 0) { - break; - } - if (strcmp(host_names[n], host_names[n + 1])) { - color++; - } - } - - MPI_Comm_split(MPI_COMM_WORLD, color, 0, &nodeComm); - MPI_Comm_rank(nodeComm, &myrank); - - MPI_Barrier(MPI_COMM_WORLD); - int looprank = myrank; - // printf (" Assigning device %d to process on node %s rank %d, - // OK\n",looprank, host_name, rank ); - free(host_names); - return looprank; -} - -std::string PairDeepMD::get_file_content(const std::string &model) { - int myrank = 0, root = 0; - MPI_Comm_rank(MPI_COMM_WORLD, &myrank); - int nchar = 0; - std::string file_content; - if (myrank == root) { - deepmd_compat::read_file_to_string(model, file_content); - nchar = file_content.size(); - } - MPI_Bcast(&nchar, 1, MPI_INT, root, MPI_COMM_WORLD); - char *buff = (char *)malloc(sizeof(char) * nchar); - if (myrank == root) { - memcpy(buff, file_content.c_str(), sizeof(char) * nchar); - } - MPI_Bcast(buff, nchar, MPI_CHAR, root, MPI_COMM_WORLD); - file_content.resize(nchar); - for (unsigned ii = 0; ii < nchar; ++ii) { - file_content[ii] = buff[ii]; - } - free(buff); - return file_content; -} - -std::vector PairDeepMD::get_file_content( - const std::vector &models) { - std::vector file_contents(models.size()); - for (unsigned ii = 0; ii < models.size(); ++ii) { - file_contents[ii] = get_file_content(models[ii]); - } - return file_contents; -} - -static void ana_st(double &max, - double &min, - double &sum, - const vector &vec, - const int &nloc) { - if (nloc == 0) { - return; - } - max = vec[0]; - min = vec[0]; - sum = vec[0]; - for (unsigned ii = 1; ii < nloc; ++ii) { - if (vec[ii] > max) { - max = vec[ii]; - } - if (vec[ii] < min) { - min = vec[ii]; - } - sum += vec[ii]; - } -} - -static void make_uniform_aparam(vector &daparam, - const vector &aparam, - const int &nlocal) { - unsigned dim_aparam = aparam.size(); - daparam.resize(static_cast(dim_aparam) * nlocal); - for (int ii = 0; ii < nlocal; ++ii) { - for (int jj = 0; jj < dim_aparam; ++jj) { - daparam[ii * dim_aparam + jj] = aparam[jj]; - } - } -} - -void PairDeepMD::make_fparam_from_compute(vector &fparam) { - assert(do_compute_fparam); - - int icompute = modify->find_compute(compute_fparam_id); - Compute *compute = modify->compute[icompute]; - - if (!compute) { - error->all(FLERR, "compute id is not found: " + compute_fparam_id); - } - fparam.resize(dim_fparam); - - if (dim_fparam == 1) { - if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) { - compute->compute_scalar(); - compute->invoked_flag |= Compute::INVOKED_SCALAR; - } - fparam[0] = compute->scalar; - } else if (dim_fparam > 1) { - if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) { - compute->compute_vector(); - compute->invoked_flag |= Compute::INVOKED_VECTOR; - } - double *cvector = compute->vector; - for (int jj = 0; jj < dim_fparam; ++jj) { - fparam[jj] = cvector[jj]; - } - } -} - -void PairDeepMD::make_aparam_from_compute(vector &aparam) { - assert(do_compute_aparam); - - int icompute = modify->find_compute(compute_aparam_id); - Compute *compute = modify->compute[icompute]; - - if (!compute) { - error->all(FLERR, "compute id is not found: " + compute_aparam_id); - } - int nlocal = atom->nlocal; - aparam.resize(static_cast(dim_aparam) * nlocal); - - if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { - compute->compute_peratom(); - compute->invoked_flag |= Compute::INVOKED_PERATOM; - } - if (dim_aparam == 1) { - double *cvector = compute->vector_atom; - aparam.assign(cvector, cvector + nlocal); - } else if (dim_aparam > 1) { - double **carray = compute->array_atom; - for (int ii = 0; ii < nlocal; ++ii) { - for (int jj = 0; jj < dim_aparam; ++jj) { - aparam[ii * dim_aparam + jj] = carray[ii][jj]; - } - } - } -} - -#ifdef USE_TTM -void PairDeepMD::make_ttm_fparam(vector &fparam) { - assert(do_ttm); - // get ttm_fix - const FixTTMDP *ttm_fix = NULL; - for (int ii = 0; ii < modify->nfix; ii++) { - if (string(modify->fix[ii]->id) == ttm_fix_id) { - ttm_fix = dynamic_cast(modify->fix[ii]); - } - } - if (!ttm_fix) { - error->all(FLERR, "fix ttm id is not found: " + ttm_fix_id); - } - - fparam.resize(dim_fparam); - - vector nnodes = ttm_fix->get_nodes(); - int nxnodes = nnodes[0]; - int nynodes = nnodes[1]; - int nznodes = nnodes[2]; - double ***const T_electron = ttm_fix->get_T_electron(); - - int numb_effective_nodes = 0; - double total_Te = 0; - - // loop over grids to get average electron temperature - for (int ixnode = 0; ixnode < nxnodes; ixnode++) { - for (int iynode = 0; iynode < nynodes; iynode++) { - for (int iznode = 0; iznode < nznodes; iznode++) { - if (T_electron[ixnode][iynode][iznode] != 0) { - numb_effective_nodes += 1; - total_Te += T_electron[ixnode][iynode][iznode]; - } - } - } - } - - fparam[0] = total_Te / numb_effective_nodes; -} -#endif - -#ifdef USE_TTM -void PairDeepMD::make_ttm_aparam(vector &daparam) { - assert(do_ttm); - // get ttm_fix - const FixTTMDP *ttm_fix = NULL; - for (int ii = 0; ii < modify->nfix; ii++) { - if (string(modify->fix[ii]->id) == ttm_fix_id) { - ttm_fix = dynamic_cast(modify->fix[ii]); - } - } - if (!ttm_fix) { - error->all(FLERR, "fix ttm id is not found: " + ttm_fix_id); - } - // modify - double **x = atom->x; - int *mask = atom->mask; - int nlocal = atom->nlocal; - vector nnodes = ttm_fix->get_nodes(); - int nxnodes = nnodes[0]; - int nynodes = nnodes[1]; - int nznodes = nnodes[2]; - double ***const T_electron = ttm_fix->get_T_electron(); - double dx = domain->xprd / nxnodes; - double dy = domain->yprd / nynodes; - double dz = domain->zprd / nynodes; - // resize daparam - daparam.resize(nlocal); - // loop over atoms to assign aparam - for (int ii = 0; ii < nlocal; ii++) { - if (mask[ii] & ttm_fix->groupbit) { - double xscale = (x[ii][0] - domain->boxlo[0]) / domain->xprd; - double yscale = (x[ii][1] - domain->boxlo[1]) / domain->yprd; - double zscale = (x[ii][2] - domain->boxlo[2]) / domain->zprd; - int ixnode = static_cast(xscale * nxnodes); - int iynode = static_cast(yscale * nynodes); - int iznode = static_cast(zscale * nznodes); - // https://stackoverflow.com/a/1907585/9567349 - ixnode = ((ixnode % nxnodes) + nxnodes) % nxnodes; - iynode = ((iynode % nynodes) + nynodes) % nynodes; - iznode = ((iznode % nznodes) + nznodes) % nznodes; - daparam[ii] = T_electron[ixnode][iynode][iznode]; - } - } -} -#endif - -void PairDeepMD::cum_sum(std::map &sum, std::map &vec) { - sum[0] = 0; - for (int ii = 1; ii < vec.size(); ++ii) { - sum[ii] = sum[ii - 1] + vec[ii - 1]; - } -} - PairDeepMD::PairDeepMD(LAMMPS *lmp) - : Pair(lmp) - + : PairDeepMDBase(lmp, cite_user_deepmd_package) { - if (lmp->citeme) { - lmp->citeme->add(cite_user_deepmd_package); - } - if (strcmp(update->unit_style, "lj") == 0) { - error->all(FLERR, - "Pair deepmd does not support unit style lj. Please use other " - "unit styles like metal or real unit instead. You may set it by " - "\"units metal\" or \"units real\""); - } - ener_unit_cvt_factor = force->boltz / 8.617343e-5; - dist_unit_cvt_factor = force->angstrom; - force_unit_cvt_factor = ener_unit_cvt_factor / dist_unit_cvt_factor; - - restartinfo = 1; -#if LAMMPS_VERSION_NUMBER >= 20201130 - centroidstressflag = - CENTROID_AVAIL; // set centroidstressflag = CENTROID_AVAIL to allow the - // use of the centroid/stress/atom. Added by Davide Tisi -#else - centroidstressflag = 2; // set centroidstressflag = 2 to allow the use of the - // centroid/stress/atom. Added by Davide Tisi -#endif - pppmflag = 1; - respa_enable = 0; - writedata = 0; - - cutoff = 0.; - numb_types = 0; - numb_types_spin = 0; - numb_models = 0; - out_freq = 0; - out_each = 0; - out_rel = 0; - out_rel_v = 0; - stdf_comm_buff_size = 0; - eps = 0.; - eps_v = 0.; - scale = NULL; - do_ttm = false; - do_compute_fparam = false; - do_compute_aparam = false; - single_model = false; - multi_models_mod_devi = false; - multi_models_no_mod_devi = false; - is_restart = false; - // set comm size needed by this Pair - comm_reverse = 1; - - print_summary(" "); -} - -void PairDeepMD::print_summary(const string pre) const { - if (comm->me == 0) { - // capture cout to a string, then call LAMMPS's utils::logmesg - // https://stackoverflow.com/a/4043813/9567349 - std::stringstream buffer; - std::streambuf *sbuf = std::cout.rdbuf(); - std::cout.rdbuf(buffer.rdbuf()); - - cout << "Summary of lammps deepmd module ..." << endl; - cout << pre << ">>> Info of deepmd-kit:" << endl; - deep_pot.print_summary(pre); - cout << pre << ">>> Info of lammps module:" << endl; - cout << pre << "use deepmd-kit at: " << STR_DEEPMD_ROOT << endl; - cout << pre << "source: " << STR_GIT_SUMM << endl; - cout << pre << "source branch: " << STR_GIT_BRANCH << endl; - cout << pre << "source commit: " << STR_GIT_HASH << endl; - cout << pre << "source commit at: " << STR_GIT_DATE << endl; - cout << pre << "build float prec: " << STR_FLOAT_PREC << endl; - cout << pre << "build with tf inc: " << STR_TensorFlow_INCLUDE_DIRS - << endl; - cout << pre << "build with tf lib: " << STR_TensorFlow_LIBRARY << endl; - - std::cout.rdbuf(sbuf); - utils::logmesg(lmp, buffer.str()); - } + // Constructor body can be empty } PairDeepMD::~PairDeepMD() { - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); - memory->destroy(scale); - } + // Ensure base class destructor is called } void PairDeepMD::compute(int eflag, int vflag) { @@ -485,14 +124,8 @@ void PairDeepMD::compute(int eflag, int vflag) { vector dfm(nall * 3, 0.); double **sp = atom->sp; double **fm = atom->fm; - // spin initialize if (atom->sp_flag) { - // get spin - for (int ii = 0; ii < nall; ++ii) { - for (int dd = 0; dd < 3; ++dd) { - dspin[ii * 3 + dd] = sp[ii][dd] * sp[ii][3]; // get real spin vector - } - } + std::cout << "Pair style 'deepmd' does not support spin atoms, please use pair style 'deepspin' instead." << std::endl; } vector dtype(nall); @@ -581,45 +214,23 @@ void PairDeepMD::compute(int eflag, int vflag) { if (single_model || multi_models_no_mod_devi) { // cvflag_atom is the right flag for the cvatom matrix if (!(eflag_atom || cvflag_atom)) { - if (!atom->sp_flag) { try { deep_pot.compute(dener, dforce, dvirial, dcoord, dtype, dbox, nghost, lmp_list, ago, fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } - } else { - try { - const vector &dcoord_const = dcoord; - const vector &dspin_const = dspin; - deep_pot.compute(dener, dforce, dforce_mag, dvirial, dcoord_const, - dspin_const, dtype, dbox, nghost, lmp_list, ago, - fparam, daparam); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } - } } // do atomic energy and virial else { vector deatom(nall * 1, 0); vector dvatom(nall * 9, 0); - if (!atom->sp_flag) { - try { - deep_pot.compute(dener, dforce, dvirial, deatom, dvatom, dcoord, - dtype, dbox, nghost, lmp_list, ago, fparam, - daparam); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } - } else { - try { - deep_pot.compute(dener, dforce, dforce_mag, dvirial, deatom, dvatom, - dcoord, dspin, dtype, dbox, nghost, lmp_list, ago, - fparam, daparam); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } + try { + deep_pot.compute(dener, dforce, dvirial, deatom, dvatom, dcoord, + dtype, dbox, nghost, lmp_list, ago, fparam, + daparam); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); } if (eflag_atom) { for (int ii = 0; ii < nlocal; ++ii) { @@ -665,43 +276,22 @@ void PairDeepMD::compute(int eflag, int vflag) { vector all_energy; vector> all_atom_energy; vector> all_atom_virial; - if (!atom->sp_flag) { - if (!(eflag_atom || cvflag_atom)) { - try { - deep_pot_model_devi.compute(all_energy, all_force, all_virial, - dcoord, dtype, dbox, nghost, lmp_list, - ago, fparam, daparam); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } - } else { - try { - deep_pot_model_devi.compute(all_energy, all_force, all_virial, - all_atom_energy, all_atom_virial, - dcoord, dtype, dbox, nghost, lmp_list, - ago, fparam, daparam); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } + if (!(eflag_atom || cvflag_atom)) { + try { + deep_pot_model_devi.compute(all_energy, all_force, all_virial, + dcoord, dtype, dbox, nghost, lmp_list, + ago, fparam, daparam); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); } } else { - if (!(eflag_atom || cvflag_atom)) { - try { - deep_pot_model_devi.compute(all_energy, all_force, all_force_mag, - all_virial, dcoord, dspin, dtype, dbox, - nghost, lmp_list, ago, fparam, daparam); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } - } else { - try { - deep_pot_model_devi.compute( - all_energy, all_force, all_force_mag, all_virial, - all_atom_energy, all_atom_virial, dcoord, dspin, dtype, dbox, - nghost, lmp_list, ago, fparam, daparam); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } + try { + deep_pot_model_devi.compute(all_energy, all_force, all_virial, + all_atom_energy, all_atom_virial, + dcoord, dtype, dbox, nghost, lmp_list, + ago, fparam, daparam); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); } } // deep_pot_model_devi.compute_avg (dener, all_energy); @@ -778,20 +368,6 @@ void PairDeepMD::compute(int eflag, int vflag) { MPI_Reduce(&max, &all_f_max, 1, MPI_DOUBLE, MPI_MAX, 0, world); MPI_Reduce(&avg, &all_f_avg, 1, MPI_DOUBLE, MPI_SUM, 0, world); all_f_avg /= double(atom->natoms); - if (atom->sp_flag) { - deep_pot_model_devi.compute_avg(tmp_avg_fm, all_force_mag); - deep_pot_model_devi.compute_std_f(std_fm, tmp_avg_fm, all_force_mag); - if (out_rel == 1) { - deep_pot_model_devi.compute_relative_std_f(std_fm, tmp_avg_fm, eps); - } - min = numeric_limits::max(), max = 0, avg = 0; - ana_st(max, min, avg, std_fm, nlocal); - MPI_Reduce(&min, &all_fm_min, 1, MPI_DOUBLE, MPI_MIN, 0, world); - MPI_Reduce(&max, &all_fm_max, 1, MPI_DOUBLE, MPI_MAX, 0, world); - MPI_Reduce(&avg, &all_fm_avg, 1, MPI_DOUBLE, MPI_SUM, 0, world); - // need modified for only spin atoms - all_fm_avg /= double(atom->natoms); - } // std v std::vector send_v(9 * numb_models); std::vector recv_v(9 * numb_models); @@ -838,22 +414,10 @@ void PairDeepMD::compute(int eflag, int vflag) { all_f_max *= force_unit_cvt_factor; all_f_min *= force_unit_cvt_factor; all_f_avg *= force_unit_cvt_factor; - if (!atom->sp_flag) { - fp << setw(12) << update->ntimestep << " " << setw(18) << all_v_max - << " " << setw(18) << all_v_min << " " << setw(18) << all_v_avg - << " " << setw(18) << all_f_max << " " << setw(18) << all_f_min - << " " << setw(18) << all_f_avg; - } else { - all_fm_max *= force_unit_cvt_factor; - all_fm_min *= force_unit_cvt_factor; - all_fm_avg *= force_unit_cvt_factor; - fp << setw(12) << update->ntimestep << " " << setw(18) << all_v_max - << " " << setw(18) << all_v_min << " " << setw(18) << all_v_avg - << " " << setw(18) << all_f_max << " " << setw(18) << all_f_min - << " " << setw(18) << all_f_avg << " " << setw(18) << all_fm_max - << " " << setw(18) << all_fm_min << " " << setw(18) - << all_fm_avg; - } + fp << setw(12) << update->ntimestep << " " << setw(18) << all_v_max + << " " << setw(18) << all_v_min << " " << setw(18) << all_v_avg + << " " << setw(18) << all_f_max << " " << setw(18) << all_f_min + << " " << setw(18) << all_f_avg; } if (out_each == 1) { // need support for spin atomic force. @@ -904,21 +468,10 @@ void PairDeepMD::compute(int eflag, int vflag) { } } else { if (numb_models == 1) { - if (!atom->sp_flag) { - try { - deep_pot.compute(dener, dforce, dvirial, dcoord, dtype, dbox); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } - } else { - try { - const vector &dcoord_const = dcoord; - const vector &dspin_const = dspin; - deep_pot.compute(dener, dforce, dforce_mag, dvirial, dcoord_const, - dspin_const, dtype, dbox); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } + try { + deep_pot.compute(dener, dforce, dvirial, dcoord, dtype, dbox); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); } } else { error->all(FLERR, "Serial version does not support model devi"); @@ -926,29 +479,12 @@ void PairDeepMD::compute(int eflag, int vflag) { } // get force - if (!atom->sp_flag) { - for (int ii = 0; ii < nall; ++ii) { - for (int dd = 0; dd < 3; ++dd) { - f[ii][dd] += scale[1][1] * dforce[3 * ii + dd] * force_unit_cvt_factor; - } - } - } else { - // unit_factor = hbar / spin_norm; - const double hbar = 6.5821191e-04; - for (int ii = 0; ii < nall; ++ii) { - for (int dd = 0; dd < 3; ++dd) { - f[ii][dd] += scale[1][1] * dforce[3 * ii + dd] * force_unit_cvt_factor; - fm[ii][dd] += scale[1][1] * dforce_mag[3 * ii + dd] / - (hbar / sp[ii][3]) * force_unit_cvt_factor; - } + for (int ii = 0; ii < nall; ++ii) { + for (int dd = 0; dd < 3; ++dd) { + f[ii][dd] += scale[1][1] * dforce[3 * ii + dd] * force_unit_cvt_factor; } } - if (atom->sp_flag) { - std::map().swap(new_idx_map); - std::map().swap(old_idx_map); - // malloc_trim(0); - } // accumulate energy and virial if (eflag) { @@ -964,459 +500,6 @@ void PairDeepMD::compute(int eflag, int vflag) { } } -void PairDeepMD::allocate() { - allocated = 1; - int n = atom->ntypes; - - memory->create(setflag, n + 1, n + 1, "pair:setflag"); - memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); - memory->create(scale, n + 1, n + 1, "pair:scale"); - - for (int i = 1; i <= n; i++) { - for (int j = i; j <= n; j++) { - setflag[i][j] = 0; - scale[i][j] = 0; - } - } - for (int i = 1; i <= numb_types; ++i) { - if (i > n) { - continue; - } - for (int j = i; j <= numb_types; ++j) { - if (j > n) { - continue; - } - setflag[i][j] = 1; - scale[i][j] = 1.0; - } - } -} - -static bool is_key(const string &input) { - vector keys; - keys.push_back("out_freq"); - keys.push_back("out_file"); - keys.push_back("fparam"); - keys.push_back("aparam"); - keys.push_back("fparam_from_compute"); - keys.push_back("aparam_from_compute"); - keys.push_back("ttm"); - keys.push_back("atomic"); - keys.push_back("relative"); - keys.push_back("relative_v"); - keys.push_back("virtual_len"); - keys.push_back("spin_norm"); - - for (int ii = 0; ii < keys.size(); ++ii) { - if (input == keys[ii]) { - return true; - } - } - return false; -} - -void PairDeepMD::settings(int narg, char **arg) { - if (narg <= 0) { - error->all(FLERR, "Illegal pair_style command"); - } - - vector models; - int iarg = 0; - while (iarg < narg) { - if (is_key(arg[iarg])) { - break; - } - iarg++; - } - for (int ii = 0; ii < iarg; ++ii) { - models.push_back(arg[ii]); - } - numb_models = models.size(); - if (numb_models == 1) { - try { - deep_pot.init(arg[0], get_node_rank(), get_file_content(arg[0])); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } - cutoff = deep_pot.cutoff() * dist_unit_cvt_factor; - numb_types = deep_pot.numb_types(); - numb_types_spin = deep_pot.numb_types_spin(); - dim_fparam = deep_pot.dim_fparam(); - dim_aparam = deep_pot.dim_aparam(); - } else { - try { - deep_pot.init(arg[0], get_node_rank(), get_file_content(arg[0])); - deep_pot_model_devi.init(models, get_node_rank(), - get_file_content(models)); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } - cutoff = deep_pot_model_devi.cutoff() * dist_unit_cvt_factor; - numb_types = deep_pot_model_devi.numb_types(); - numb_types_spin = deep_pot_model_devi.numb_types_spin(); - dim_fparam = deep_pot_model_devi.dim_fparam(); - dim_aparam = deep_pot_model_devi.dim_aparam(); - assert(cutoff == deep_pot.cutoff() * dist_unit_cvt_factor); - assert(numb_types == deep_pot.numb_types()); - assert(numb_types_spin == deep_pot.numb_types_spin()); - assert(dim_fparam == deep_pot.dim_fparam()); - assert(dim_aparam == deep_pot.dim_aparam()); - } - - out_freq = 100; - out_file = "model_devi.out"; - out_each = 0; - out_rel = 0; - eps = 0.; - fparam.clear(); - aparam.clear(); - while (iarg < narg) { - if (!is_key(arg[iarg])) { - error->all(FLERR, - "Illegal pair_style command\nwrong number of parameters\n"); - } - if (string(arg[iarg]) == string("out_freq")) { - if (iarg + 1 >= narg) { - error->all(FLERR, "Illegal out_freq, not provided"); - } - out_freq = atoi(arg[iarg + 1]); - iarg += 2; - } else if (string(arg[iarg]) == string("out_file")) { - if (iarg + 1 >= narg) { - error->all(FLERR, "Illegal out_file, not provided"); - } - out_file = string(arg[iarg + 1]); - iarg += 2; - } else if (string(arg[iarg]) == string("fparam")) { - for (int ii = 0; ii < dim_fparam; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - char tmp[1024]; - sprintf(tmp, "Illegal fparam, the dimension should be %d", - dim_fparam); - error->all(FLERR, tmp); - } - fparam.push_back(atof(arg[iarg + 1 + ii])); - } - iarg += 1 + dim_fparam; - } else if (string(arg[iarg]) == string("aparam")) { - for (int ii = 0; ii < dim_aparam; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - char tmp[1024]; - sprintf(tmp, "Illegal aparam, the dimension should be %d", - dim_aparam); - error->all(FLERR, tmp); - } - aparam.push_back(atof(arg[iarg + 1 + ii])); - } - iarg += 1 + dim_aparam; - } else if (string(arg[iarg]) == string("ttm")) { -#ifdef USE_TTM - for (int ii = 0; ii < 1; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - error->all(FLERR, "invalid ttm key: should be ttm ttm_fix_id(str)"); - } - } - do_ttm = true; - ttm_fix_id = arg[iarg + 1]; - iarg += 1 + 1; -#else - error->all(FLERR, - "The deepmd-kit was compiled without support for TTM, please " - "rebuild it with LAMMPS version >=20210831"); -#endif - } - - /////////////////////////////////////////////// - // pair_style deepmd cp.pb fparam_from_compute TEMP - // compute TEMP all temp - ////////////////////////////////////////////// - else if (string(arg[iarg]) == string("fparam_from_compute")) { - for (int ii = 0; ii < 1; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - error->all(FLERR, - "invalid fparam_from_compute key: should be " - "fparam_from_compute compute_fparam_id(str)"); - } - } - do_compute_fparam = true; - compute_fparam_id = arg[iarg + 1]; - iarg += 1 + 1; - } else if (string(arg[iarg]) == string("aparam_from_compute")) { - for (int ii = 0; ii < 1; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - error->all(FLERR, - "invalid aparam_from_compute key: should be " - "aparam_from_compute compute_aparam_id(str)"); - } - } - do_compute_aparam = true; - compute_aparam_id = arg[iarg + 1]; - iarg += 1 + 1; - } else if (string(arg[iarg]) == string("atomic")) { - out_each = 1; - iarg += 1; - } else if (string(arg[iarg]) == string("relative")) { - out_rel = 1; - eps = atof(arg[iarg + 1]) / ener_unit_cvt_factor; - iarg += 2; - } else if (string(arg[iarg]) == string("relative_v")) { - out_rel_v = 1; - eps_v = atof(arg[iarg + 1]) / ener_unit_cvt_factor; - iarg += 2; - } else if (string(arg[iarg]) == string("virtual_len")) { - virtual_len.resize(numb_types_spin); - for (int ii = 0; ii < numb_types_spin; ++ii) { - virtual_len[ii] = atof(arg[iarg + ii + 1]); - } - iarg += numb_types_spin + 1; - } else if (string(arg[iarg]) == string("spin_norm")) { - spin_norm.resize(numb_types_spin); - for (int ii = 0; ii < numb_types_spin; ++ii) { - spin_norm[ii] = atof(arg[iarg + ii + 1]); - } - iarg += numb_types_spin + 1; - } - } - - if (out_freq < 0) { - error->all(FLERR, "Illegal out_freq, should be >= 0"); - } - if ((int)do_ttm + (int)do_compute_aparam + (int)(aparam.size() > 0) > 1) { - error->all(FLERR, - "aparam, aparam_from_compute, and ttm should NOT be set " - "simultaneously"); - } - if (do_compute_fparam && fparam.size() > 0) { - error->all( - FLERR, - "fparam and fparam_from_compute should NOT be set simultaneously"); - } - - if (comm->me == 0) { - if (numb_models > 1 && out_freq > 0) { - if (!is_restart) { - fp.open(out_file); - fp << scientific; - if (!atom->sp_flag) { - fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" - << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" - << setw(18 + 1) << "max_devi_f" << setw(18 + 1) << "min_devi_f" - << setw(18 + 1) << "avg_devi_f"; - if (out_each) { - // at this time, we don't know how many atoms - fp << setw(18 + 1) << "atm_devi_f(N)"; - } - fp << endl; - } else { - fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" - << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" - << setw(18 + 1) << "max_devi_fr" << setw(18 + 1) << "min_devi_fr" - << setw(18 + 1) << "avg_devi_fr" << setw(18 + 1) << "max_devi_fm" - << setw(18 + 1) << "min_devi_fm" << setw(18 + 1) << "avg_devi_fm" - << endl; - } - } else { - fp.open(out_file, std::ofstream::out | std::ofstream::app); - fp << scientific; - } - } - string pre = " "; - cout << pre << ">>> Info of model(s):" << endl - << pre << "using " << setw(3) << numb_models << " model(s): "; - if (narg == 1) { - cout << arg[0] << " "; - } else { - for (int ii = 0; ii < models.size(); ++ii) { - cout << models[ii] << " "; - } - } - cout << endl - << pre << "rcut in model: " << cutoff << endl - << pre << "ntypes in model: " << numb_types << endl; - if (fparam.size() > 0) { - cout << pre << "using fparam(s): "; - for (int ii = 0; ii < dim_fparam; ++ii) { - cout << fparam[ii] << " "; - } - cout << endl; - } - if (do_compute_fparam) { - cout << pre << "using compute id (fparam): "; - cout << compute_fparam_id << " " << endl; - } - if (do_compute_aparam) { - cout << pre << "using compute id (aparam): "; - cout << compute_aparam_id << " " << endl; - } - if (aparam.size() > 0) { - cout << pre << "using aparam(s): "; - for (int ii = 0; ii < aparam.size(); ++ii) { - cout << aparam[ii] << " "; - } - cout << endl; - } - if (do_ttm) { - cout << pre << "using ttm fix: "; - cout << ttm_fix_id << " "; - if (dim_fparam > 0) { - cout << "(fparam)" << endl; - } else if (dim_aparam > 0) { - cout << "(aparam)" << endl; - } - } - } - - // comm_reverse = numb_models * 3; - if (atom->sp_flag) { - comm_reverse = numb_models * 3 * 2; - } else { - comm_reverse = numb_models * 3; - } - all_force.resize(numb_models); -} - -void PairDeepMD::read_restart(FILE *) { is_restart = true; } - -void PairDeepMD::write_restart(FILE *) { - // pass -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type pairs -------------------------------------------------------------------------- */ - -void PairDeepMD::coeff(int narg, char **arg) { - if (!allocated) { - allocate(); - } - - int n = atom->ntypes; - int ilo, ihi, jlo, jhi; - ilo = 0; - jlo = 0; - ihi = n; - jhi = n; - if (narg >= 2) { - utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); - utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - if (ilo != 1 || jlo != 1 || ihi != n || jhi != n) { - error->all(FLERR, - "deepmd requires that the scale should be set to all atom " - "types, i.e. pair_coeff * *."); - } - } - if (narg <= 2) { - type_idx_map.resize(n); - for (int ii = 0; ii < n; ++ii) { - type_idx_map[ii] = ii; - } - } else { - int iarg = 2; - - // type_map is a list of strings with undetermined length - // note: although we have numb_types from the model, we do not require - // the number of types in the system matches that in the model - std::vector type_map; - std::string type_map_str; - deep_pot.get_type_map(type_map_str); - // convert the string to a vector of strings - std::istringstream iss(type_map_str); - std::string type_name; - while (iss >> type_name) { - type_map.push_back(type_name); - } - - type_idx_map.clear(); - type_names.clear(); - while (iarg < narg) { - std::string type_name = arg[iarg]; - type_names.push_back(type_name); - bool found_element = false; - for (int ii = 0; ii < type_map.size(); ++ii) { - if (type_map[ii] == type_name) { - type_idx_map.push_back(ii); - found_element = true; - break; - } - } - if (!found_element && "NULL" == type_name) { - type_idx_map.push_back(type_map.size()); // ghost type - found_element = true; - } - if (!found_element) { - error->all(FLERR, "pair_coeff: element " + type_name + - " not found in the model"); - } - iarg += 1; - } - numb_types = type_idx_map.size(); - if (numb_types < n) { - type_idx_map.resize(n); - for (int ii = numb_types; ii < n; ++ii) { - type_idx_map[ii] = -1; - } - } - } - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo, i); j <= jhi; j++) { - setflag[i][j] = 1; - scale[i][j] = 1.0; - if (i > numb_types || j > numb_types) { - char warning_msg[1024]; - sprintf(warning_msg, - "Interaction between types %d and %d is set with deepmd, but " - "will be ignored.\n Deepmd model has only %d types, it only " - "computes the mulitbody interaction of types: 1-%d.", - i, j, numb_types, numb_types); - error->warning(FLERR, warning_msg); - } - } - } -} - -void PairDeepMD::init_style() { -#if LAMMPS_VERSION_NUMBER >= 20220324 - neighbor->add_request(this, NeighConst::REQ_FULL); -#else - int irequest = neighbor->request(this, instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - // neighbor->requests[irequest]->newton = 2; -#endif - if (out_each == 1) { - int ntotal = atom->natoms; - int nprocs = comm->nprocs; - if (ntotal > stdf_comm_buff_size) { - stdf_comm_buff_size = ntotal; - } - memory->create(counts, nprocs, "deepmd:counts"); - memory->create(displacements, nprocs, "deepmd:displacements"); - memory->create(stdfsend, ntotal, "deepmd:stdfsendall"); - memory->create(stdfrecv, ntotal, "deepmd:stdfrecvall"); - memory->create(tagsend, ntotal, "deepmd:tagsendall"); - memory->create(tagrecv, ntotal, "deepmd:tagrecvall"); - } -} - -double PairDeepMD::init_one(int i, int j) { - if (i > numb_types || j > numb_types) { - char warning_msg[1024]; - sprintf(warning_msg, - "Interaction between types %d and %d is set with deepmd, but will " - "be ignored.\n Deepmd model has only %d types, it only computes " - "the mulitbody interaction of types: 1-%d.", - i, j, numb_types, numb_types); - error->warning(FLERR, warning_msg); - } - - if (setflag[i][j] == 0) { - scale[i][j] = 1.0; - } - scale[j][i] = scale[i][j]; - - return cutoff; -} - /* ---------------------------------------------------------------------- */ int PairDeepMD::pack_reverse_comm(int n, int first, double *buf) { @@ -1425,16 +508,7 @@ int PairDeepMD::pack_reverse_comm(int n, int first, double *buf) { m = 0; last = first + n; if (atom->sp_flag) { - for (i = first; i < last; i++) { - for (int dd = 0; dd < numb_models; ++dd) { - buf[m++] = all_force[dd][3 * i + 0]; - buf[m++] = all_force[dd][3 * i + 1]; - buf[m++] = all_force[dd][3 * i + 2]; - buf[m++] = all_force_mag[dd][3 * i + 0]; - buf[m++] = all_force_mag[dd][3 * i + 1]; - buf[m++] = all_force_mag[dd][3 * i + 2]; - } - } + std::cout << "Pair style 'deepmd' does not support spin atoms, please use pair style 'deepspin' instead." << std::endl; } else { for (i = first; i < last; i++) { for (int dd = 0; dd < numb_models; ++dd) { @@ -1454,17 +528,7 @@ void PairDeepMD::unpack_reverse_comm(int n, int *list, double *buf) { m = 0; if (atom->sp_flag) { - for (i = 0; i < n; i++) { - j = list[i]; - for (int dd = 0; dd < numb_models; ++dd) { - all_force[dd][3 * j + 0] += buf[m++]; - all_force[dd][3 * j + 1] += buf[m++]; - all_force[dd][3 * j + 2] += buf[m++]; - all_force_mag[dd][3 * j + 0] += buf[m++]; - all_force_mag[dd][3 * j + 1] += buf[m++]; - all_force_mag[dd][3 * j + 2] += buf[m++]; - } - } + std::cout << "Pair style 'deepmd' does not support spin atoms, please use pair style 'deepspin' instead." << std::endl; } else { for (i = 0; i < n; i++) { j = list[i]; @@ -1475,16 +539,4 @@ void PairDeepMD::unpack_reverse_comm(int n, int *list, double *buf) { } } } -} - -void *PairDeepMD::extract(const char *str, int &dim) { - if (strcmp(str, "cut_coul") == 0) { - dim = 0; - return (void *)&cutoff; - } - if (strcmp(str, "scale") == 0) { - dim = 2; - return (void *)scale; - } - return NULL; -} +} \ No newline at end of file diff --git a/source/lmp/pair_deepmd.h b/source/lmp/pair_deepmd.h index 54830260a2..cf97322814 100644 --- a/source/lmp/pair_deepmd.h +++ b/source/lmp/pair_deepmd.h @@ -12,22 +12,7 @@ PairStyle(deepmd, PairDeepMD) #ifndef LMP_PAIR_NNP_H #define LMP_PAIR_NNP_H -#include "pair.h" -#ifdef DP_USE_CXX_API -#ifdef LMPPLUGIN -#include "DeepPot.h" -#else -#include "deepmd/DeepPot.h" -#endif -namespace deepmd_compat = deepmd; -#else -#ifdef LMPPLUGIN -#include "deepmd.hpp" -#else -#include "deepmd/deepmd.hpp" -#endif -namespace deepmd_compat = deepmd::hpp; -#endif +#include "pair_base.h" #include #include #include @@ -39,83 +24,15 @@ namespace LAMMPS_NS { class CommBrickDeepMD : public CommBrick { friend class PairDeepMD; }; -class PairDeepMD : public Pair { +class PairDeepMD : public PairDeepMDBase { public: PairDeepMD(class LAMMPS *); ~PairDeepMD() override; void compute(int, int) override; - void *extract(const char *, int &) override; - void settings(int, char **) override; - void coeff(int, char **) override; - void init_style() override; - void write_restart(FILE *) override; - void read_restart(FILE *) override; - double init_one(int i, int j) override; int pack_reverse_comm(int, int, double *) override; void unpack_reverse_comm(int, int *, double *) override; - void print_summary(const std::string pre) const; - int get_node_rank(); - void cum_sum(std::map &, std::map &); - - std::string get_file_content(const std::string &model); - std::vector get_file_content( - const std::vector &models); - std::vector type_names; - double ener_unit_cvt_factor, dist_unit_cvt_factor, force_unit_cvt_factor; - - protected: - virtual void allocate(); - double **scale; private: - deepmd_compat::DeepPot deep_pot; - deepmd_compat::DeepPotModelDevi deep_pot_model_devi; - unsigned numb_models; - double cutoff; - int numb_types; - int numb_types_spin; - std::vector > all_force; - std::vector > all_force_mag; - std::ofstream fp; - int out_freq; - std::string out_file; - int dim_fparam; - int dim_aparam; - int out_each; - int out_rel; - int out_rel_v; - int stdf_comm_buff_size; - bool single_model; - bool multi_models_mod_devi; - bool multi_models_no_mod_devi; - bool is_restart; - std::vector virtual_len; - std::vector spin_norm; - // for spin systems, search new index of atoms by their old index - std::map new_idx_map; - std::map old_idx_map; - std::vector fparam; - std::vector aparam; - double eps; - double eps_v; - - void make_fparam_from_compute(std::vector &fparam); - bool do_compute_fparam; - std::string compute_fparam_id; - void make_aparam_from_compute(std::vector &aparam); - bool do_compute_aparam; - std::string compute_aparam_id; - - void make_ttm_fparam(std::vector &fparam); - - void make_ttm_aparam(std::vector &dparam); - bool do_ttm; - std::string ttm_fix_id; - int *counts, *displacements; - tagint *tagsend, *tagrecv; - double *stdfsend, *stdfrecv; - std::vector type_idx_map; - CommBrickDeepMD *commdata_; }; diff --git a/source/lmp/pair_deepspin.cpp b/source/lmp/pair_deepspin.cpp new file mode 100644 index 0000000000..427bfc012e --- /dev/null +++ b/source/lmp/pair_deepspin.cpp @@ -0,0 +1,572 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#include + +#include +#include +#include +#include +#include +#include + +#include "atom.h" +#include "citeme.h" +#include "comm.h" +#include "compute.h" +#include "domain.h" +#include "error.h" +#include "fix.h" +#include "force.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "output.h" +#include "update.h" +#if LAMMPS_VERSION_NUMBER >= 20210831 +// in lammps #2902, fix_ttm members turns from private to protected +#define USE_TTM 1 +#include "fix_ttm_dp.h" +#endif + +#include "deepmd_version.h" +#include "pair_deepspin.h" + +using namespace LAMMPS_NS; +using namespace std; + +static const char cite_user_deepmd_package[] = + "USER-DEEPMD package:\n\n" + "@article{Wang_ComputPhysCommun_2018_v228_p178,\n" + " author = {Wang, Han and Zhang, Linfeng and Han, Jiequn and E, Weinan},\n" + " doi = {10.1016/j.cpc.2018.03.016},\n" + " url = {https://doi.org/10.1016/j.cpc.2018.03.016},\n" + " year = 2018,\n" + " month = {jul},\n" + " publisher = {Elsevier {BV}},\n" + " volume = 228,\n" + " journal = {Comput. Phys. Commun.},\n" + " title = {{DeePMD-kit: A deep learning package for many-body potential " + "energy representation and molecular dynamics}},\n" + " pages = {178--184}\n" + "}\n" + "@misc{Zeng_JChemPhys_2023_v159_p054801,\n" + " title = {{DeePMD-kit v2: A software package for deep potential " + "models}},\n" + " author = {Jinzhe Zeng and Duo Zhang and Denghui Lu and Pinghui Mo and " + "Zeyu Li\n" + " and Yixiao Chen and Mari{\\'a}n Rynik and Li'ang Huang and Ziyao " + "Li and \n" + " Shaochen Shi and Yingze Wang and Haotian Ye and Ping Tuo and " + "Jiabin\n" + " Yang and Ye Ding and Yifan Li and Davide Tisi and Qiyu Zeng and " + "Han \n" + " Bao and Yu Xia and Jiameng Huang and Koki Muraoka and Yibo Wang " + "and \n" + " Junhan Chang and Fengbo Yuan and Sigbj{\\o}rn L{\\o}land Bore " + "and " + "Chun\n" + " Cai and Yinnian Lin and Bo Wang and Jiayan Xu and Jia-Xin Zhu " + "and \n" + " Chenxing Luo and Yuzhi Zhang and Rhys E A Goodall and Wenshuo " + "Liang\n" + " and Anurag Kumar Singh and Sikai Yao and Jingchao Zhang and " + "Renata\n" + " Wentzcovitch and Jiequn Han and Jie Liu and Weile Jia and Darrin " + "M\n" + " York and Weinan E and Roberto Car and Linfeng Zhang and Han " + "Wang},\n" + " journal = {J. Chem. Phys.},\n" + " volume = 159,\n" + " issue = 5, \n" + " year = 2023,\n" + " pages = 054801,\n" + " doi = {10.1063/5.0155600},\n" + "}\n\n"; + +PairDeepSpin::PairDeepSpin(LAMMPS *lmp) + : PairDeepMDBase(lmp, cite_user_deepmd_package) +{ + // Constructor body can be empty +} + + +PairDeepSpin::~PairDeepSpin() { + // Ensure base class destructor is called +} + +void PairDeepSpin::compute(int eflag, int vflag) { + if (numb_models == 0) { + return; + } + // See + // https://docs.lammps.org/Developer_updating.html#use-ev-init-to-initialize-variables-derived-from-eflag-and-vflag + ev_init(eflag, vflag); + if (vflag_atom) { + error->all(FLERR, + "6-element atomic virial is not supported. Use compute " + "centroid/stress/atom command for 9-element atomic virial."); + } + bool do_ghost = true; + // dpa2 communication + commdata_ = (CommBrickDeepSpin *)comm; + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int nghost = 0; + if (do_ghost) { + nghost = atom->nghost; + } + int nall = nlocal + nghost; + int newton_pair = force->newton_pair; + + vector dspin(nall * 3, 0.); + vector dfm(nall * 3, 0.); + double **sp = atom->sp; + double **fm = atom->fm; + // spin initialize + if (atom->sp_flag) { + // get spin + for (int ii = 0; ii < nall; ++ii) { + for (int dd = 0; dd < 3; ++dd) { + dspin[ii * 3 + dd] = sp[ii][dd] * sp[ii][3]; // get real spin vector + } + } + } else { + std::cout << "Pair style 'deepspin' only supports spin atoms, please use pair style 'deepmd' instead." << std::endl; + } + + vector dtype(nall); + for (int ii = 0; ii < nall; ++ii) { + dtype[ii] = type_idx_map[type[ii] - 1]; + } + + double dener(0); + vector dforce(nall * 3); + vector dforce_mag(nall * 3); + vector dvirial(9, 0); + vector dcoord(nall * 3, 0.); + vector dbox(9, 0); + vector daparam; + + // get box + dbox[0] = domain->h[0] / dist_unit_cvt_factor; // xx + dbox[4] = domain->h[1] / dist_unit_cvt_factor; // yy + dbox[8] = domain->h[2] / dist_unit_cvt_factor; // zz + dbox[7] = domain->h[3] / dist_unit_cvt_factor; // zy + dbox[6] = domain->h[4] / dist_unit_cvt_factor; // zx + dbox[3] = domain->h[5] / dist_unit_cvt_factor; // yx + + // get coord + for (int ii = 0; ii < nall; ++ii) { + for (int dd = 0; dd < 3; ++dd) { + dcoord[ii * 3 + dd] = + (x[ii][dd] - domain->boxlo[dd]) / dist_unit_cvt_factor; + } + } + + if (do_compute_aparam) { + make_aparam_from_compute(daparam); + } else if (aparam.size() > 0) { + // uniform aparam + make_uniform_aparam(daparam, aparam, nlocal); + } else if (do_ttm) { +#ifdef USE_TTM + if (dim_aparam > 0) { + make_ttm_aparam(daparam); + } else if (dim_fparam > 0) { + make_ttm_fparam(fparam); + } +#endif + } + + if (do_compute_fparam) { + make_fparam_from_compute(fparam); + } + + // int ago = numb_models > 1 ? 0 : neighbor->ago; + int ago = neighbor->ago; + if (numb_models > 1) { + if (multi_models_no_mod_devi && + (out_freq > 0 && update->ntimestep % out_freq == 0)) { + ago = 0; + } else if (multi_models_mod_devi && + (out_freq == 0 || update->ntimestep % out_freq != 0)) { + ago = 0; + } + } + // compute + single_model = (numb_models == 1); + multi_models_no_mod_devi = + (numb_models > 1 && (out_freq == 0 || update->ntimestep % out_freq != 0)); + multi_models_mod_devi = + (numb_models > 1 && (out_freq > 0 && update->ntimestep % out_freq == 0)); + if (do_ghost) { + deepmd_compat::InputNlist lmp_list( + list->inum, list->ilist, list->numneigh, list->firstneigh, + commdata_->nswap, commdata_->sendnum, commdata_->recvnum, + commdata_->firstrecv, commdata_->sendlist, commdata_->sendproc, + commdata_->recvproc, &world); + deepmd_compat::InputNlist extend_lmp_list; + if (single_model || multi_models_no_mod_devi) { + // cvflag_atom is the right flag for the cvatom matrix + if (!(eflag_atom || cvflag_atom)) { + try { + deep_pot.compute_spin(dener, dforce, dforce_mag, dvirial, dcoord, + dspin, dtype, dbox, nghost, lmp_list, ago, + fparam, daparam); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + } + // do atomic energy and virial + else { + vector deatom(nall * 1, 0); + vector dvatom(nall * 9, 0); + try { + deep_pot.compute_spin(dener, dforce, dforce_mag, dvirial, deatom, dvatom, + dcoord, dspin, dtype, dbox, nghost, lmp_list, ago, + fparam, daparam); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + if (eflag_atom) { + for (int ii = 0; ii < nlocal; ++ii) { + eatom[ii] += scale[1][1] * deatom[ii] * ener_unit_cvt_factor; + } + } + // Added by Davide Tisi 2020 + // interface the atomic virial computed by DeepMD + // with the one used in centroid atoms + if (cvflag_atom) { + for (int ii = 0; ii < nall; ++ii) { + // vatom[ii][0] += 1.0 * dvatom[9*ii+0]; + // vatom[ii][1] += 1.0 * dvatom[9*ii+4]; + // vatom[ii][2] += 1.0 * dvatom[9*ii+8]; + // vatom[ii][3] += 1.0 * dvatom[9*ii+3]; + // vatom[ii][4] += 1.0 * dvatom[9*ii+6]; + // vatom[ii][5] += 1.0 * dvatom[9*ii+7]; + cvatom[ii][0] += + scale[1][1] * dvatom[9 * ii + 0] * ener_unit_cvt_factor; // xx + cvatom[ii][1] += + scale[1][1] * dvatom[9 * ii + 4] * ener_unit_cvt_factor; // yy + cvatom[ii][2] += + scale[1][1] * dvatom[9 * ii + 8] * ener_unit_cvt_factor; // zz + cvatom[ii][3] += + scale[1][1] * dvatom[9 * ii + 3] * ener_unit_cvt_factor; // xy + cvatom[ii][4] += + scale[1][1] * dvatom[9 * ii + 6] * ener_unit_cvt_factor; // xz + cvatom[ii][5] += + scale[1][1] * dvatom[9 * ii + 7] * ener_unit_cvt_factor; // yz + cvatom[ii][6] += + scale[1][1] * dvatom[9 * ii + 1] * ener_unit_cvt_factor; // yx + cvatom[ii][7] += + scale[1][1] * dvatom[9 * ii + 2] * ener_unit_cvt_factor; // zx + cvatom[ii][8] += + scale[1][1] * dvatom[9 * ii + 5] * ener_unit_cvt_factor; // zy + } + } + } + } else if (multi_models_mod_devi) { + vector deatom(nall * 1, 0); + vector dvatom(nall * 9, 0); + vector> all_virial; + vector all_energy; + vector> all_atom_energy; + vector> all_atom_virial; + if (!(eflag_atom || cvflag_atom)) { + try { + deep_pot_model_devi.compute_spin(all_energy, all_force, all_force_mag, + all_virial, dcoord, dspin, dtype, dbox, + nghost, lmp_list, ago, fparam, daparam); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + } else { + try { + deep_pot_model_devi.compute_spin( + all_energy, all_force, all_force_mag, all_virial, + all_atom_energy, all_atom_virial, dcoord, dspin, dtype, dbox, + nghost, lmp_list, ago, fparam, daparam); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + } + // deep_pot_model_devi.compute_avg (dener, all_energy); + // deep_pot_model_devi.compute_avg (dforce, all_force); + // deep_pot_model_devi.compute_avg (dvirial, all_virial); + // deep_pot_model_devi.compute_avg (deatom, all_atom_energy); + // deep_pot_model_devi.compute_avg (dvatom, all_atom_virial); + dener = all_energy[0]; + dforce = all_force[0]; + dforce_mag = all_force_mag[0]; + dvirial = all_virial[0]; + if (eflag_atom) { + deatom = all_atom_energy[0]; + for (int ii = 0; ii < nlocal; ++ii) { + eatom[ii] += scale[1][1] * deatom[ii] * ener_unit_cvt_factor; + } + } + // Added by Davide Tisi 2020 + // interface the atomic virial computed by DeepMD + // with the one used in centroid atoms + if (cvflag_atom) { + dvatom = all_atom_virial[0]; + for (int ii = 0; ii < nall; ++ii) { + // vatom[ii][0] += 1.0 * dvatom[9*ii+0]; + // vatom[ii][1] += 1.0 * dvatom[9*ii+4]; + // vatom[ii][2] += 1.0 * dvatom[9*ii+8]; + // vatom[ii][3] += 1.0 * dvatom[9*ii+3]; + // vatom[ii][4] += 1.0 * dvatom[9*ii+6]; + // vatom[ii][5] += 1.0 * dvatom[9*ii+7]; + cvatom[ii][0] += + scale[1][1] * dvatom[9 * ii + 0] * ener_unit_cvt_factor; // xx + cvatom[ii][1] += + scale[1][1] * dvatom[9 * ii + 4] * ener_unit_cvt_factor; // yy + cvatom[ii][2] += + scale[1][1] * dvatom[9 * ii + 8] * ener_unit_cvt_factor; // zz + cvatom[ii][3] += + scale[1][1] * dvatom[9 * ii + 3] * ener_unit_cvt_factor; // xy + cvatom[ii][4] += + scale[1][1] * dvatom[9 * ii + 6] * ener_unit_cvt_factor; // xz + cvatom[ii][5] += + scale[1][1] * dvatom[9 * ii + 7] * ener_unit_cvt_factor; // yz + cvatom[ii][6] += + scale[1][1] * dvatom[9 * ii + 1] * ener_unit_cvt_factor; // yx + cvatom[ii][7] += + scale[1][1] * dvatom[9 * ii + 2] * ener_unit_cvt_factor; // zx + cvatom[ii][8] += + scale[1][1] * dvatom[9 * ii + 5] * ener_unit_cvt_factor; // zy + } + } + if (out_freq > 0 && update->ntimestep % out_freq == 0) { + int rank = comm->me; + // std force + if (newton_pair) { +#if LAMMPS_VERSION_NUMBER >= 20220324 + comm->reverse_comm(this); +#else + comm->reverse_comm_pair(this); +#endif + } + vector std_f; + vector tmp_avg_f; + vector std_fm; + vector tmp_avg_fm; + deep_pot_model_devi.compute_avg(tmp_avg_f, all_force); + deep_pot_model_devi.compute_std_f(std_f, tmp_avg_f, all_force); + if (out_rel == 1) { + deep_pot_model_devi.compute_relative_std_f(std_f, tmp_avg_f, eps); + } + double min = numeric_limits::max(), max = 0, avg = 0; + ana_st(max, min, avg, std_f, nlocal); + double all_f_min = 0, all_f_max = 0, all_f_avg = 0; + double all_fm_min = 0, all_fm_max = 0, all_fm_avg = 0; + MPI_Reduce(&min, &all_f_min, 1, MPI_DOUBLE, MPI_MIN, 0, world); + MPI_Reduce(&max, &all_f_max, 1, MPI_DOUBLE, MPI_MAX, 0, world); + MPI_Reduce(&avg, &all_f_avg, 1, MPI_DOUBLE, MPI_SUM, 0, world); + all_f_avg /= double(atom->natoms); + deep_pot_model_devi.compute_avg(tmp_avg_fm, all_force_mag); + deep_pot_model_devi.compute_std_f(std_fm, tmp_avg_fm, all_force_mag); + if (out_rel == 1) { + deep_pot_model_devi.compute_relative_std_f(std_fm, tmp_avg_fm, eps); + } + min = numeric_limits::max(), max = 0, avg = 0; + ana_st(max, min, avg, std_fm, nlocal); + MPI_Reduce(&min, &all_fm_min, 1, MPI_DOUBLE, MPI_MIN, 0, world); + MPI_Reduce(&max, &all_fm_max, 1, MPI_DOUBLE, MPI_MAX, 0, world); + MPI_Reduce(&avg, &all_fm_avg, 1, MPI_DOUBLE, MPI_SUM, 0, world); + // need modified for only spin atoms + all_fm_avg /= double(atom->natoms); + // std v + std::vector send_v(9 * numb_models); + std::vector recv_v(9 * numb_models); + for (int kk = 0; kk < numb_models; ++kk) { + for (int ii = 0; ii < 9; ++ii) { + send_v[kk * 9 + ii] = all_virial[kk][ii] / double(atom->natoms); + } + } + MPI_Reduce(&send_v[0], &recv_v[0], 9 * numb_models, MPI_DOUBLE, MPI_SUM, + 0, world); + std::vector> all_virial_1(numb_models); + std::vector avg_virial, std_virial; + for (int kk = 0; kk < numb_models; ++kk) { + all_virial_1[kk].resize(9); + for (int ii = 0; ii < 9; ++ii) { + all_virial_1[kk][ii] = recv_v[kk * 9 + ii]; + } + } + double all_v_min = numeric_limits::max(), all_v_max = 0, + all_v_avg = 0; + if (rank == 0) { + deep_pot_model_devi.compute_avg(avg_virial, all_virial_1); + deep_pot_model_devi.compute_std(std_virial, avg_virial, all_virial_1, + 1); + if (out_rel_v == 1) { + deep_pot_model_devi.compute_relative_std(std_virial, avg_virial, + eps_v, 1); + } + for (int ii = 0; ii < 9; ++ii) { + if (std_virial[ii] > all_v_max) { + all_v_max = std_virial[ii]; + } + if (std_virial[ii] < all_v_min) { + all_v_min = std_virial[ii]; + } + all_v_avg += std_virial[ii] * std_virial[ii]; + } + all_v_avg = sqrt(all_v_avg / 9); + } + if (rank == 0) { + all_v_max *= ener_unit_cvt_factor; + all_v_min *= ener_unit_cvt_factor; + all_v_avg *= ener_unit_cvt_factor; + all_f_max *= force_unit_cvt_factor; + all_f_min *= force_unit_cvt_factor; + all_f_avg *= force_unit_cvt_factor; + all_fm_max *= force_unit_cvt_factor; + all_fm_min *= force_unit_cvt_factor; + all_fm_avg *= force_unit_cvt_factor; + fp << setw(12) << update->ntimestep << " " << setw(18) << all_v_max + << " " << setw(18) << all_v_min << " " << setw(18) << all_v_avg + << " " << setw(18) << all_f_max << " " << setw(18) << all_f_min + << " " << setw(18) << all_f_avg << " " << setw(18) << all_fm_max + << " " << setw(18) << all_fm_min << " " << setw(18) + << all_fm_avg; + } + if (out_each == 1) { + // need support for spin atomic force. + vector std_f_all(atom->natoms); + // Gather std_f and tags + tagint *tag = atom->tag; + int nprocs = comm->nprocs; + // Grow arrays if necessary + if (atom->natoms > stdf_comm_buff_size) { + stdf_comm_buff_size = atom->natoms; + memory->destroy(stdfsend); + memory->destroy(stdfrecv); + memory->destroy(tagsend); + memory->destroy(tagrecv); + memory->create(stdfsend, stdf_comm_buff_size, "deepmd:stdfsendall"); + memory->create(stdfrecv, stdf_comm_buff_size, "deepmd:stdfrecvall"); + memory->create(tagsend, stdf_comm_buff_size, "deepmd:tagsendall"); + memory->create(tagrecv, stdf_comm_buff_size, "deepmd:tagrecvall"); + } + for (int ii = 0; ii < nlocal; ii++) { + tagsend[ii] = tag[ii]; + stdfsend[ii] = std_f[ii]; + } + MPI_Gather(&nlocal, 1, MPI_INT, counts, 1, MPI_INT, 0, world); + displacements[0] = 0; + for (int ii = 0; ii < nprocs - 1; ii++) { + displacements[ii + 1] = displacements[ii] + counts[ii]; + } + MPI_Gatherv(tagsend, nlocal, MPI_LMP_TAGINT, tagrecv, counts, + displacements, MPI_LMP_TAGINT, 0, world); + MPI_Gatherv(stdfsend, nlocal, MPI_DOUBLE, stdfrecv, counts, + displacements, MPI_DOUBLE, 0, world); + if (rank == 0) { + for (int dd = 0; dd < atom->natoms; ++dd) { + std_f_all[tagrecv[dd] - 1] = stdfrecv[dd] * force_unit_cvt_factor; + } + for (int dd = 0; dd < atom->natoms; ++dd) { + fp << " " << setw(18) << std_f_all[dd]; + } + } + } + if (rank == 0) { + fp << endl; + } + } + } else { + error->all(FLERR, "unknown computational branch"); + } + } else { + if (numb_models == 1) { + try { + deep_pot.compute_spin(dener, dforce, dforce_mag, dvirial, dcoord, + dspin, dtype, dbox); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + } else { + error->all(FLERR, "Serial version does not support model devi"); + } + } + + // get force + // unit_factor = hbar / spin_norm; + const double hbar = 6.5821191e-04; + for (int ii = 0; ii < nall; ++ii) { + for (int dd = 0; dd < 3; ++dd) { + f[ii][dd] += scale[1][1] * dforce[3 * ii + dd] * force_unit_cvt_factor; + fm[ii][dd] += scale[1][1] * dforce_mag[3 * ii + dd] / + (hbar / sp[ii][3]) * force_unit_cvt_factor; + } + } + + std::map().swap(new_idx_map); + std::map().swap(old_idx_map); + // malloc_trim(0); + + // accumulate energy and virial + if (eflag) { + eng_vdwl += scale[1][1] * dener * ener_unit_cvt_factor; + } + if (vflag) { + virial[0] += 1.0 * dvirial[0] * scale[1][1] * ener_unit_cvt_factor; + virial[1] += 1.0 * dvirial[4] * scale[1][1] * ener_unit_cvt_factor; + virial[2] += 1.0 * dvirial[8] * scale[1][1] * ener_unit_cvt_factor; + virial[3] += 1.0 * dvirial[3] * scale[1][1] * ener_unit_cvt_factor; + virial[4] += 1.0 * dvirial[6] * scale[1][1] * ener_unit_cvt_factor; + virial[5] += 1.0 * dvirial[7] * scale[1][1] * ener_unit_cvt_factor; + } +} + +/* ---------------------------------------------------------------------- */ + +int PairDeepSpin::pack_reverse_comm(int n, int first, double *buf) { + int i, m, last; + + m = 0; + last = first + n; + if (!atom->sp_flag) { + std::cout << "Pair style 'deepspin' only supports spin atoms, please use pair style 'deepmd' instead." << std::endl; + } else { + for (i = first; i < last; i++) { + for (int dd = 0; dd < numb_models; ++dd) { + buf[m++] = all_force[dd][3 * i + 0]; + buf[m++] = all_force[dd][3 * i + 1]; + buf[m++] = all_force[dd][3 * i + 2]; + buf[m++] = all_force_mag[dd][3 * i + 0]; + buf[m++] = all_force_mag[dd][3 * i + 1]; + buf[m++] = all_force_mag[dd][3 * i + 2]; + } + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void PairDeepSpin::unpack_reverse_comm(int n, int *list, double *buf) { + int i, j, m; + + m = 0; + if (!atom->sp_flag) { + std::cout << "Pair style 'deepspin' only supports spin atoms, please use pair style 'deepmd' instead." << std::endl; + } else { + for (i = 0; i < n; i++) { + j = list[i]; + for (int dd = 0; dd < numb_models; ++dd) { + all_force[dd][3 * j + 0] += buf[m++]; + all_force[dd][3 * j + 1] += buf[m++]; + all_force[dd][3 * j + 2] += buf[m++]; + all_force_mag[dd][3 * j + 0] += buf[m++]; + all_force_mag[dd][3 * j + 1] += buf[m++]; + all_force_mag[dd][3 * j + 2] += buf[m++]; + } + } + } +} \ No newline at end of file diff --git a/source/lmp/pair_deepspin.h b/source/lmp/pair_deepspin.h new file mode 100644 index 0000000000..c7a29e46e5 --- /dev/null +++ b/source/lmp/pair_deepspin.h @@ -0,0 +1,42 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#ifndef LAMMPS_VERSION_NUMBER +#error Please define LAMMPS_VERSION_NUMBER to yyyymmdd +#endif + +#ifdef PAIR_CLASS + +PairStyle(deepspin, PairDeepSpin) + +#else + +#ifndef LMP_PAIR_NNP_SPIN_H +#define LMP_PAIR_NNP_SPIN_H + +#include "pair_base.h" +#include +#include +#include + +#include "comm_brick.h" +#define FLOAT_PREC double + +namespace LAMMPS_NS { +class CommBrickDeepSpin : public CommBrick { + friend class PairDeepSpin; +}; +class PairDeepSpin : public PairDeepMDBase { + public: + PairDeepSpin(class LAMMPS *); + ~PairDeepSpin() override; + void compute(int, int) override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; + + private: + CommBrickDeepSpin *commdata_; +}; + +} // namespace LAMMPS_NS + +#endif +#endif From 5a9a0a0b999b351fd51583efb02da9305fe91509 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 31 Oct 2024 12:24:22 +0000 Subject: [PATCH 28/94] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/api_cc/include/DeepPotTF.h | 4 +- source/api_cc/src/DeepPotTF.cc | 55 ++++++++++++--------- source/api_cc/tests/test_deeppot_tf_spin.cc | 23 +++++---- source/lmp/tests/test_lammps_spin.py | 38 +++++++------- source/lmp/tests/test_lammps_spin_pt.py | 38 +++++++------- source/lmp/tests/write_lmp_data.py | 16 ++++-- 6 files changed, 91 insertions(+), 83 deletions(-) diff --git a/source/api_cc/include/DeepPotTF.h b/source/api_cc/include/DeepPotTF.h index 4fbbe2f5c3..cd2c376da7 100644 --- a/source/api_cc/include/DeepPotTF.h +++ b/source/api_cc/include/DeepPotTF.h @@ -399,8 +399,8 @@ class DeepPotTF : public DeepPotBase { template void extend_nlist(std::vector& extend_dcoord, - std::vector& extend_atype, - const std::vector& dcoord_, + std::vector& extend_atype, + const std::vector& dcoord_, const std::vector& dspin_, const std::vector& datype_); diff --git a/source/api_cc/src/DeepPotTF.cc b/source/api_cc/src/DeepPotTF.cc index 789bd6c35f..f8ad1a5b68 100644 --- a/source/api_cc/src/DeepPotTF.cc +++ b/source/api_cc/src/DeepPotTF.cc @@ -714,26 +714,27 @@ void DeepPotTF::compute(ENERGYVTYPE& dener, std::vector dforce_tmp; if (dtype == tensorflow::DT_DOUBLE) { - int ret = session_input_tensors(input_tensors, extend_dcoord, ntypes, - extend_atype, dbox, cell_size, fparam, - aparam, atommap, "", aparam_nall); + int ret = session_input_tensors( + input_tensors, extend_dcoord, ntypes, extend_atype, dbox, cell_size, + fparam, aparam, atommap, "", aparam_nall); if (atomic) { - run_model(dener, dforce_tmp, dvirial, datom_energy_, datom_virial_, - session, input_tensors, atommap, nframes); + run_model(dener, dforce_tmp, dvirial, datom_energy_, + datom_virial_, session, input_tensors, atommap, + nframes); } else { run_model(dener, dforce_tmp, dvirial, session, input_tensors, atommap, nframes); } } else { - int ret = session_input_tensors(input_tensors, extend_dcoord, ntypes, - extend_atype, dbox, cell_size, fparam, - aparam, atommap, "", aparam_nall); + int ret = session_input_tensors( + input_tensors, extend_dcoord, ntypes, extend_atype, dbox, cell_size, + fparam, aparam, atommap, "", aparam_nall); if (atomic) { run_model(dener, dforce_tmp, dvirial, datom_energy_, datom_virial_, session, input_tensors, atommap, nframes); } else { - run_model(dener, dforce_tmp, dvirial, session, input_tensors, atommap, - nframes); + run_model(dener, dforce_tmp, dvirial, session, input_tensors, + atommap, nframes); } } // backward force and mag. @@ -1650,10 +1651,10 @@ template void DeepPotTF::extend( template void DeepPotTF::extend_nlist(std::vector& extend_dcoord, - std::vector& extend_atype, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_) { + std::vector& extend_atype, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_) { if (dtype == tensorflow::DT_DOUBLE) { get_vector(virtual_len, "spin_attr/virtual_len"); get_vector(spin_norm, "spin_attr/spin_norm"); @@ -1667,19 +1668,26 @@ void DeepPotTF::extend_nlist(std::vector& extend_dcoord, int nloc = datype_.size(); int nloc_spin = 0; for (int ii = 0; ii < nloc; ii++) { - if (datype_[ii] < ntypes_spin) nloc_spin += 1; + if (datype_[ii] < ntypes_spin) { + nloc_spin += 1; + } } int extend_nall = nloc + nloc_spin; extend_dcoord.resize(static_cast(extend_nall) * 3); extend_atype.resize(extend_nall); for (int ii = 0; ii < nloc; ii++) { extend_atype[ii] = datype_[ii]; - if (datype_[ii] < ntypes_spin) + if (datype_[ii] < ntypes_spin) { extend_atype[ii + nloc] = datype_[ii] + ntypes - ntypes_spin; + } for (int jj = 0; jj < 3; jj++) { extend_dcoord[ii * 3 + jj] = dcoord_[ii * 3 + jj]; - if (datype_[ii] < ntypes_spin) - extend_dcoord[(ii + nloc) * 3 + jj] = dcoord_[ii * 3 + jj] + dspin_[ii * 3 + jj] / spin_norm[datype_[ii]] * virtual_len[datype_[ii]]; + if (datype_[ii] < ntypes_spin) { + extend_dcoord[(ii + nloc) * 3 + jj] = + dcoord_[ii * 3 + jj] + dspin_[ii * 3 + jj] / + spin_norm[datype_[ii]] * + virtual_len[datype_[ii]]; + } } } } @@ -1691,10 +1699,9 @@ template void DeepPotTF::extend_nlist( const std::vector& dspin_, const std::vector& datype_); -template void DeepPotTF::extend_nlist( - std::vector& extend_dcoord, - std::vector& extend_atype, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_); +template void DeepPotTF::extend_nlist(std::vector& extend_dcoord, + std::vector& extend_atype, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_); #endif diff --git a/source/api_cc/tests/test_deeppot_tf_spin.cc b/source/api_cc/tests/test_deeppot_tf_spin.cc index 246fa0c51a..d15a7ed246 100644 --- a/source/api_cc/tests/test_deeppot_tf_spin.cc +++ b/source/api_cc/tests/test_deeppot_tf_spin.cc @@ -19,22 +19,21 @@ class TestInferDeepPotSpin : public ::testing::Test { std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; std::vector spin = {0., 0., 1.2737, 0., 0., 1.2737, - 0., 0., 0., 0., 0., 0.}; + 0., 0., 0., 0., 0., 0.}; std::vector atype = {0, 0, 1, 1}; std::vector box = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; - std::vector expected_e = { - -7.314365618560289 , -7.313531316181837 , - -2.8980532245013997, -2.897373810282277}; + std::vector expected_e = {-7.314365618560289, -7.313531316181837, + -2.8980532245013997, -2.897373810282277}; std::vector expected_f = { - 0.0275132293555514, -0.0112057401883111, -0.0212278132621243, - -0.0229926640905535, 0.0114378553363334, 0.019670014885563 , - 0.0086502856137601, 0.0088926283192558, -0.0127014507822769, - -0.013170850878758 , -0.009124743467278 , 0.0142592491588383}; + 0.0275132293555514, -0.0112057401883111, -0.0212278132621243, + -0.0229926640905535, 0.0114378553363334, 0.019670014885563, + 0.0086502856137601, 0.0088926283192558, -0.0127014507822769, + -0.013170850878758, -0.009124743467278, 0.0142592491588383}; std::vector expected_fm = { - 0.0066245455049449, -0.0023055088004378, 0.0294608578045521, - -0.0041979452385972, 0.0025775020220167, 0.0316295420619988, - 0.0000000000000000, 0.00000000000000000, 0.00000000000000000, - 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; + 0.0066245455049449, -0.0023055088004378, 0.0294608578045521, + -0.0041979452385972, 0.0025775020220167, 0.0316295420619988, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; int natoms; double expected_tot_e; diff --git a/source/lmp/tests/test_lammps_spin.py b/source/lmp/tests/test_lammps_spin.py index 11bf2bc93b..e1877628a5 100644 --- a/source/lmp/tests/test_lammps_spin.py +++ b/source/lmp/tests/test_lammps_spin.py @@ -9,7 +9,6 @@ Path, ) -import constants import numpy as np import pytest from lammps import ( @@ -19,7 +18,9 @@ write_lmp_data_spin, ) -pbtxt_file = Path(__file__).parent.parent.parent / "tests" / "infer" / "deepspin_nlist.pbtxt" +pbtxt_file = ( + Path(__file__).parent.parent.parent / "tests" / "infer" / "deepspin_nlist.pbtxt" +) pbtxt_file2 = ( Path(__file__).parent.parent.parent / "tests" / "infer" / "deepspin_nlist-2.pbtxt" ) @@ -32,46 +33,41 @@ md_file = Path(__file__).parent / "md.out" expected_ae = np.array( - [ - -7.314365618560289 , - -7.313531316181837 , - -2.8980532245013997, - -2.897373810282277 - ] + [-7.314365618560289, -7.313531316181837, -2.8980532245013997, -2.897373810282277] ) expected_e = np.sum(expected_ae) expected_f = np.array( [ [0.0275132293555514, -0.0112057401883111, -0.0212278132621243], - [-0.0229926640905535, 0.0114378553363334, 0.019670014885563], - [0.0086502856137601, 0.0088926283192558, -0.0127014507822769], - [-0.013170850878758 , -0.009124743467278 , 0.0142592491588383] + [-0.0229926640905535, 0.0114378553363334, 0.019670014885563], + [0.0086502856137601, 0.0088926283192558, -0.0127014507822769], + [-0.013170850878758, -0.009124743467278, 0.0142592491588383], ] ) expected_fm = np.array( [ - [0.0066245455049449, -0.0023055088004378, 0.0294608578045521], - [-0.0041979452385972, 0.0025775020220167, 0.0316295420619988], + [0.0066245455049449, -0.0023055088004378, 0.0294608578045521], + [-0.0041979452385972, 0.0025775020220167, 0.0316295420619988], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], - [0.0000000000000000, 0.00000000000000000, 0.00000000000000000] ] ) expected_f2 = np.array( [ - [-0.0009939342103254, 0.0009450997605637, -0.0002710189976979], + [-0.0009939342103254, 0.0009450997605637, -0.0002710189976979], [0.0040364645780618, -0.0008326705633617, -0.000208982833015], - [0.0007716358981262, 0.0018705501216939, -0.002687696295354], - [-0.0038141662658625, -0.0019829793188958, 0.0031676981260669] + [0.0007716358981262, 0.0018705501216939, -0.002687696295354], + [-0.0038141662658625, -0.0019829793188958, 0.0031676981260669], ] ) expected_fm2 = np.array( [ - [0.0021649674715341, -0.0008507073771461, 0.0270620372234819], - [-0.0026523551738949, 0.0013308033074224, 0.0294569107929189], + [0.0021649674715341, -0.0008507073771461, 0.0270620372234819], + [-0.0026523551738949, 0.0013308033074224, 0.0294569107929189], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], - [0.0000000000000000, 0.00000000000000000, 0.00000000000000000] ] ) @@ -250,4 +246,4 @@ def test_pair_deepmd_mpi(balance_args: list): assert md[6] == pytest.approx(np.mean(expected_md_f)) assert md[7] == pytest.approx(np.max(expected_md_fm)) assert md[8] == pytest.approx(np.min(expected_md_fm)) - assert md[9] == pytest.approx(np.mean(expected_md_fm)) \ No newline at end of file + assert md[9] == pytest.approx(np.mean(expected_md_fm)) diff --git a/source/lmp/tests/test_lammps_spin_pt.py b/source/lmp/tests/test_lammps_spin_pt.py index e0a596d2ae..93ec2e58a8 100644 --- a/source/lmp/tests/test_lammps_spin_pt.py +++ b/source/lmp/tests/test_lammps_spin_pt.py @@ -9,7 +9,6 @@ Path, ) -import constants import numpy as np import pytest from lammps import ( @@ -22,7 +21,9 @@ pbtxt_file2 = ( Path(__file__).parent.parent.parent / "tests" / "infer" / "deepspin_nlist-2.pbtxt" ) -pb_file = Path(__file__).parent.parent.parent / "tests" / "infer" / "deeppot_dpa_spin.pth" +pb_file = ( + Path(__file__).parent.parent.parent / "tests" / "infer" / "deeppot_dpa_spin.pth" +) pb_file2 = Path(__file__).parent / "graph2.pb" system_file = Path(__file__).parent.parent.parent / "tests" data_file = Path(__file__).parent / "data.lmp" @@ -31,46 +32,41 @@ md_file = Path(__file__).parent / "md.out" expected_ae = np.array( - [ - -5.449480235829702, - -5.477427268428831, - -5.123857693399778, - -5.177090216511519 - ] + [-5.449480235829702, -5.477427268428831, -5.123857693399778, -5.177090216511519] ) expected_e = np.sum(expected_ae) expected_f = np.array( [ [0.0009801138704236, -0.0463347604851765, -0.0971306357815108], - [-0.1470821855808306, 0.0437825717490265, 0.1068452488480858], - [0.0227539242796509, -0.0733473535079378, 0.1021096625763913], - [0.123348147430756 , 0.0758995422440877, -0.1118242756429664] + [-0.1470821855808306, 0.0437825717490265, 0.1068452488480858], + [0.0227539242796509, -0.0733473535079378, 0.1021096625763913], + [0.123348147430756, 0.0758995422440877, -0.1118242756429664], ] ) expected_fm = np.array( [ - [0.0072488655758703, -0.0111496506342658, 0.018024837587741], - [-0.0469100751121456, 0.0170834549641258, 0.0338904617477562], + [0.0072488655758703, -0.0111496506342658, 0.018024837587741], + [-0.0469100751121456, 0.0170834549641258, 0.0338904617477562], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], - [0.0000000000000000, 0.00000000000000000, 0.00000000000000000] ] ) expected_f2 = np.array( [ - [-0.0009939342103254, 0.0009450997605637, -0.0002710189976979], + [-0.0009939342103254, 0.0009450997605637, -0.0002710189976979], [0.0040364645780618, -0.0008326705633617, -0.000208982833015], - [0.0007716358981262, 0.0018705501216939, -0.002687696295354], - [-0.0038141662658625, -0.0019829793188958, 0.0031676981260669] + [0.0007716358981262, 0.0018705501216939, -0.002687696295354], + [-0.0038141662658625, -0.0019829793188958, 0.0031676981260669], ] ) expected_fm2 = np.array( [ - [0.0021649674715341, -0.0008507073771461, 0.0270620372234819], - [-0.0026523551738949, 0.0013308033074224, 0.0294569107929189], + [0.0021649674715341, -0.0008507073771461, 0.0270620372234819], + [-0.0026523551738949, 0.0013308033074224, 0.0294569107929189], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], - [0.0000000000000000, 0.00000000000000000, 0.00000000000000000] ] ) @@ -246,4 +242,4 @@ def test_pair_deepmd_mpi(balance_args: list): assert md[6] == pytest.approx(np.mean(expected_md_f)) assert md[7] == pytest.approx(np.max(expected_md_fm)) assert md[8] == pytest.approx(np.min(expected_md_fm)) - assert md[9] == pytest.approx(np.mean(expected_md_fm)) \ No newline at end of file + assert md[9] == pytest.approx(np.mean(expected_md_fm)) diff --git a/source/lmp/tests/write_lmp_data.py b/source/lmp/tests/write_lmp_data.py index 10c73c4076..2b64ccfbea 100644 --- a/source/lmp/tests/write_lmp_data.py +++ b/source/lmp/tests/write_lmp_data.py @@ -76,7 +76,7 @@ def write_lmp_data_spin(box, coord, spin, type_list, file_name): ntype = np.unique(type_list).shape[0] sp_norm = np.linalg.norm(spin, axis=1, keepdims=True) sp_norm = np.where(sp_norm == 0, 1, sp_norm) - sp_unit = spin/sp_norm + sp_unit = spin / sp_norm with open(file_name, "w") as f: f.write(comment_lmp_data + "\n") f.write("%d atoms\n" % (natom)) @@ -88,6 +88,16 @@ def write_lmp_data_spin(box, coord, spin, type_list, file_name): for i in range(natom): f.write( "%d %d %.10e %.10e %.10e %.10e %.10e %.10e %.10e\n" - % (i + 1, type_list[i], coord[i][0], coord[i][1], coord[i][2], sp_unit[i][0], sp_unit[i][1], sp_unit[i][2], sp_norm[i][0]) + % ( + i + 1, + type_list[i], + coord[i][0], + coord[i][1], + coord[i][2], + sp_unit[i][0], + sp_unit[i][1], + sp_unit[i][2], + sp_norm[i][0], + ) ) - f.write("\n") \ No newline at end of file + f.write("\n") From 605fb9b43dd176f40096e8cdf2619e810ef790c6 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 31 Oct 2024 20:36:14 +0800 Subject: [PATCH 29/94] Update pair_deepmd.cpp --- source/lmp/pair_deepmd.cpp | 11 ----------- 1 file changed, 11 deletions(-) diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index 74514f9759..b50fed5094 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -199,18 +199,7 @@ void PairDeepMD::compute(int eflag, int vflag) { commdata_->nswap, commdata_->sendnum, commdata_->recvnum, commdata_->firstrecv, commdata_->sendlist, commdata_->sendproc, commdata_->recvproc, &world); - lmp_list.set_mask(NEIGHMASK); deepmd_compat::InputNlist extend_lmp_list; - if (atom->sp_flag) { - extend(extend_inum, extend_ilist, extend_numneigh, extend_neigh, - extend_firstneigh, extend_dcoord, extend_dtype, extend_nghost, - new_idx_map, old_idx_map, lmp_list, dcoord, dtype, nghost, dspin, - numb_types, numb_types_spin, virtual_len); - extend_lmp_list = - deepmd_compat::InputNlist(extend_inum, &extend_ilist[0], - &extend_numneigh[0], &extend_firstneigh[0]); - extend_lmp_list.set_mask(NEIGHMASK); - } if (single_model || multi_models_no_mod_devi) { // cvflag_atom is the right flag for the cvatom matrix if (!(eflag_atom || cvflag_atom)) { From 2cc6d8aef3b2c9c6e75a130d273c5595cd2080cb Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 31 Oct 2024 12:37:27 +0000 Subject: [PATCH 30/94] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/api_c/src/c_api.cc | 16 +- source/api_cc/include/DeepPot.h | 266 +++++---- source/api_cc/src/DeepPot.cc | 562 +++++++++--------- .../api_cc/tests/test_deeppot_dpa1_pt_spin.cc | 4 +- source/lmp/pair_base.cpp | 16 +- source/lmp/pair_base.h | 13 +- source/lmp/pair_deepmd.cpp | 53 +- source/lmp/pair_deepmd.h | 2 +- source/lmp/pair_deepspin.cpp | 59 +- source/lmp/pair_deepspin.h | 4 +- 10 files changed, 505 insertions(+), 490 deletions(-) diff --git a/source/api_c/src/c_api.cc b/source/api_c/src/c_api.cc index 9dae45eb92..992fb8404a 100644 --- a/source/api_c/src/c_api.cc +++ b/source/api_c/src/c_api.cc @@ -289,8 +289,8 @@ inline void DP_DeepPotCompute_variant_sp(DP_DeepPot* dp, std::vector e; std::vector f, fm, v, ae, av; - DP_REQUIRES_OK(dp, dp->dp.compute_spin(e, f, fm, v, ae, av, coord_, spin_, atype_, - cell_, fparam_, aparam_)); + DP_REQUIRES_OK(dp, dp->dp.compute_spin(e, f, fm, v, ae, av, coord_, spin_, + atype_, cell_, fparam_, aparam_)); // copy from C++ vectors to C arrays, if not NULL pointer if (energy) { std::copy(e.begin(), e.end(), energy); @@ -487,7 +487,7 @@ inline void DP_DeepPotComputeNList_variant_sp(DP_DeepPot* dp, std::vector f, fm, v, ae, av; DP_REQUIRES_OK( dp, dp->dp.compute_spin(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, - nghost, nlist->nl, ago, fparam_, aparam_)); + nghost, nlist->nl, ago, fparam_, aparam_)); // copy from C++ vectors to C arrays, if not NULL pointer if (energy) { std::copy(e.begin(), e.end(), energy); @@ -893,13 +893,13 @@ void DP_DeepPotModelDeviComputeNList_variant_sp(DP_DeepPotModelDevi* dp, std::vector e; std::vector> f, fm, v, ae, av; if (atomic_energy || atomic_virial) { - DP_REQUIRES_OK( - dp, dp->dp.compute_spin(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, - nghost, nlist->nl, ago, fparam_, aparam_)); + DP_REQUIRES_OK(dp, dp->dp.compute_spin(e, f, fm, v, ae, av, coord_, spin_, + atype_, cell_, nghost, nlist->nl, + ago, fparam_, aparam_)); } else { DP_REQUIRES_OK( - dp, dp->dp.compute_spin(e, f, fm, v, coord_, spin_, atype_, cell_, nghost, - nlist->nl, ago, fparam_, aparam_)); + dp, dp->dp.compute_spin(e, f, fm, v, coord_, spin_, atype_, cell_, + nghost, nlist->nl, ago, fparam_, aparam_)); } // 2D vector to 2D array, flatten first if (energy) { diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h index 34a5f530d9..d5f3f7d0da 100644 --- a/source/api_cc/include/DeepPot.h +++ b/source/api_cc/include/DeepPot.h @@ -459,27 +459,29 @@ class DeepPot { * @{ **/ template - void compute_spin(ENERGYTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute_spin( + ENERGYTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); template - void compute_spin(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute_spin( + std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); /** @} */ /** @@ -558,33 +560,35 @@ class DeepPot { * @{ **/ template - void compute_spin(ENERGYTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute_spin( + ENERGYTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); template - void compute_spin(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute_spin( + std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); /** @} */ /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial @@ -660,31 +664,33 @@ class DeepPot { * @{ **/ template - void compute_spin(ENERGYTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute_spin( + ENERGYTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); template - void compute_spin(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute_spin( + std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); /** @} */ /** @@ -773,37 +779,39 @@ class DeepPot { * @{ **/ template - void compute_spin(ENERGYTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute_spin( + ENERGYTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); template - void compute_spin(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute_spin( + std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); /** @} */ /** * @brief Evaluate the energy, force, and virial with the mixed type @@ -1105,19 +1113,20 @@ class DeepPotModelDevi { *same aparam. **/ template - void compute_spin(std::vector& all_ener, - std::vector >& all_force, - std::vector >& all_force_mag, - std::vector >& all_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute_spin( + std::vector& all_ener, + std::vector >& all_force, + std::vector >& all_force_mag, + std::vector >& all_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using these DP models. @@ -1189,21 +1198,22 @@ class DeepPotModelDevi { *same aparam. **/ template - void compute_spin(std::vector& all_ener, - std::vector >& all_force, - std::vector >& all_force_mag, - std::vector >& all_virial, - std::vector >& all_atom_energy, - std::vector >& all_atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute_spin( + std::vector& all_ener, + std::vector >& all_force, + std::vector >& all_force_mag, + std::vector >& all_virial, + std::vector >& all_atom_energy, + std::vector >& all_atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); /** * @brief Get the cutoff radius. * @return The cutoff radius. diff --git a/source/api_cc/src/DeepPot.cc b/source/api_cc/src/DeepPot.cc index 4afdf6442e..7bad4108ed 100644 --- a/source/api_cc/src/DeepPot.cc +++ b/source/api_cc/src/DeepPot.cc @@ -137,15 +137,15 @@ template void DeepPot::compute(std::vector& dener, // support spin template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam_, - const std::vector& aparam_) { + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_) { std::vector dener_; std::vector datom_energy_, datom_virial_; dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, @@ -156,15 +156,15 @@ void DeepPot::compute_spin(ENERGYTYPE& dener, template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam_, - const std::vector& aparam_) { + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_) { std::vector datom_energy_, datom_virial_; dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, @@ -172,48 +172,48 @@ void DeepPot::compute_spin(std::vector& dener, } template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); template void DeepPot::compute(ENERGYTYPE& dener, @@ -302,18 +302,18 @@ template void DeepPot::compute(std::vector& dener, // support spin template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam_, - const std::vector& aparam__) { + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__) { std::vector dener_; std::vector datom_energy_, datom_virial_; dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, @@ -324,18 +324,18 @@ void DeepPot::compute_spin(ENERGYTYPE& dener, template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam_, - const std::vector& aparam__) { + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__) { std::vector datom_energy_, datom_virial_; dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, @@ -344,60 +344,60 @@ void DeepPot::compute_spin(std::vector& dener, // nlist, no atomic : nframe * precision template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); template void DeepPot::compute(ENERGYTYPE& dener, @@ -477,17 +477,17 @@ template void DeepPot::compute(std::vector& dener, // support spin template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam_, - const std::vector& aparam_) { + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_) { std::vector dener_; dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, @@ -496,72 +496,72 @@ void DeepPot::compute_spin(ENERGYTYPE& dener, } template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam_, - const std::vector& aparam_) { + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_) { dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, true); } template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); template void DeepPot::compute(ENERGYTYPE& dener, @@ -660,20 +660,20 @@ template void DeepPot::compute(std::vector& dener, template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam_, - const std::vector& aparam__) { + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__) { std::vector dener_; dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, @@ -682,88 +682,88 @@ void DeepPot::compute_spin(ENERGYTYPE& dener, } template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam_, - const std::vector& aparam__) { + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__) { dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, ago, fparam_, aparam__, true); } // nlist, atomic : nframe * precision template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); // mixed type template @@ -1147,8 +1147,8 @@ void DeepPotModelDevi::compute_spin( all_virial.resize(numb_models); for (unsigned ii = 0; ii < numb_models; ++ii) { dps[ii].compute_spin(all_energy[ii], all_force[ii], all_force_mag[ii], - all_virial[ii], dcoord_, dspin_, datype_, dbox, nghost, - lmp_list, ago, fparam, aparam_); + all_virial[ii], dcoord_, dspin_, datype_, dbox, nghost, + lmp_list, ago, fparam, aparam_); } } @@ -1272,9 +1272,9 @@ void DeepPotModelDevi::compute_spin( all_atom_virial.resize(numb_models); for (unsigned ii = 0; ii < numb_models; ++ii) { dps[ii].compute_spin(all_energy[ii], all_force[ii], all_force_mag[ii], - all_virial[ii], all_atom_energy[ii], all_atom_virial[ii], - dcoord_, dspin_, datype_, dbox, nghost, lmp_list, ago, - fparam, aparam_); + all_virial[ii], all_atom_energy[ii], + all_atom_virial[ii], dcoord_, dspin_, datype_, dbox, + nghost, lmp_list, ago, fparam, aparam_); } } diff --git a/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc b/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc index c2cb01f6a8..4a40dffde2 100644 --- a/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc +++ b/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc @@ -157,8 +157,8 @@ TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist_atomic) { deepmd::DeepPot& dp = this->dp; double ener; std::vector force, force_mag, virial, atom_ener, atom_vir; - dp.compute_spin(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, - atype, box); + dp.compute_spin(ener, force, force_mag, virial, atom_ener, atom_vir, coord, + spin, atype, box); EXPECT_EQ(force.size(), natoms * 3); EXPECT_EQ(force_mag.size(), natoms * 3); diff --git a/source/lmp/pair_base.cpp b/source/lmp/pair_base.cpp index e98a4f09f5..cd3f49eb73 100644 --- a/source/lmp/pair_base.cpp +++ b/source/lmp/pair_base.cpp @@ -282,7 +282,7 @@ void PairDeepMDBase::cum_sum(std::map &sum, std::map &vec) { } } -PairDeepMDBase::PairDeepMDBase(LAMMPS *lmp, const char* cite_user_package) +PairDeepMDBase::PairDeepMDBase(LAMMPS *lmp, const char *cite_user_package) : Pair(lmp) { @@ -838,10 +838,10 @@ void *PairDeepMDBase::extract(const char *str, int &dim) { } void ana_st(double &max, - double &min, - double &sum, - const vector &vec, - const int &nloc) { + double &min, + double &sum, + const vector &vec, + const int &nloc) { if (nloc == 0) { return; } @@ -860,8 +860,8 @@ void ana_st(double &max, } void make_uniform_aparam(vector &daparam, - const vector &aparam, - const int &nlocal) { + const vector &aparam, + const int &nlocal) { unsigned dim_aparam = aparam.size(); daparam.resize(static_cast(dim_aparam) * nlocal); for (int ii = 0; ii < nlocal; ++ii) { @@ -869,4 +869,4 @@ void make_uniform_aparam(vector &daparam, daparam[ii * dim_aparam + jj] = aparam[jj]; } } -} \ No newline at end of file +} diff --git a/source/lmp/pair_base.h b/source/lmp/pair_base.h index 06c7a071d6..68fc4c1bde 100644 --- a/source/lmp/pair_base.h +++ b/source/lmp/pair_base.h @@ -103,14 +103,13 @@ class PairDeepMDBase : public Pair { } // namespace LAMMPS_NS - void make_uniform_aparam(std::vector &daparam, - const std::vector &aparam, - const int &nlocal); + const std::vector &aparam, + const int &nlocal); void ana_st(double &max, - double &min, - double &sum, - const std::vector &vec, - const int &nloc); + double &min, + double &sum, + const std::vector &vec, + const int &nloc); #endif diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index b50fed5094..d05e0df626 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -85,13 +85,12 @@ static const char cite_user_deepmd_package[] = "}\n\n"; PairDeepMD::PairDeepMD(LAMMPS *lmp) - : PairDeepMDBase(lmp, cite_user_deepmd_package) -{ + : PairDeepMDBase(lmp, cite_user_deepmd_package) { // Constructor body can be empty } PairDeepMD::~PairDeepMD() { - // Ensure base class destructor is called + // Ensure base class destructor is called } void PairDeepMD::compute(int eflag, int vflag) { @@ -125,7 +124,9 @@ void PairDeepMD::compute(int eflag, int vflag) { double **sp = atom->sp; double **fm = atom->fm; if (atom->sp_flag) { - std::cout << "Pair style 'deepmd' does not support spin atoms, please use pair style 'deepspin' instead." << std::endl; + std::cout << "Pair style 'deepmd' does not support spin atoms, please use " + "pair style 'deepspin' instead." + << std::endl; } vector dtype(nall); @@ -203,12 +204,12 @@ void PairDeepMD::compute(int eflag, int vflag) { if (single_model || multi_models_no_mod_devi) { // cvflag_atom is the right flag for the cvatom matrix if (!(eflag_atom || cvflag_atom)) { - try { - deep_pot.compute(dener, dforce, dvirial, dcoord, dtype, dbox, - nghost, lmp_list, ago, fparam, daparam); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } + try { + deep_pot.compute(dener, dforce, dvirial, dcoord, dtype, dbox, nghost, + lmp_list, ago, fparam, daparam); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } } // do atomic energy and virial else { @@ -216,8 +217,7 @@ void PairDeepMD::compute(int eflag, int vflag) { vector dvatom(nall * 9, 0); try { deep_pot.compute(dener, dforce, dvirial, deatom, dvatom, dcoord, - dtype, dbox, nghost, lmp_list, ago, fparam, - daparam); + dtype, dbox, nghost, lmp_list, ago, fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } @@ -267,18 +267,18 @@ void PairDeepMD::compute(int eflag, int vflag) { vector> all_atom_virial; if (!(eflag_atom || cvflag_atom)) { try { - deep_pot_model_devi.compute(all_energy, all_force, all_virial, - dcoord, dtype, dbox, nghost, lmp_list, - ago, fparam, daparam); + deep_pot_model_devi.compute(all_energy, all_force, all_virial, dcoord, + dtype, dbox, nghost, lmp_list, ago, + fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } } else { try { deep_pot_model_devi.compute(all_energy, all_force, all_virial, - all_atom_energy, all_atom_virial, - dcoord, dtype, dbox, nghost, lmp_list, - ago, fparam, daparam); + all_atom_energy, all_atom_virial, dcoord, + dtype, dbox, nghost, lmp_list, ago, + fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } @@ -404,9 +404,9 @@ void PairDeepMD::compute(int eflag, int vflag) { all_f_min *= force_unit_cvt_factor; all_f_avg *= force_unit_cvt_factor; fp << setw(12) << update->ntimestep << " " << setw(18) << all_v_max - << " " << setw(18) << all_v_min << " " << setw(18) << all_v_avg - << " " << setw(18) << all_f_max << " " << setw(18) << all_f_min - << " " << setw(18) << all_f_avg; + << " " << setw(18) << all_v_min << " " << setw(18) << all_v_avg + << " " << setw(18) << all_f_max << " " << setw(18) << all_f_min + << " " << setw(18) << all_f_avg; } if (out_each == 1) { // need support for spin atomic force. @@ -474,7 +474,6 @@ void PairDeepMD::compute(int eflag, int vflag) { } } - // accumulate energy and virial if (eflag) { eng_vdwl += scale[1][1] * dener * ener_unit_cvt_factor; @@ -497,7 +496,9 @@ int PairDeepMD::pack_reverse_comm(int n, int first, double *buf) { m = 0; last = first + n; if (atom->sp_flag) { - std::cout << "Pair style 'deepmd' does not support spin atoms, please use pair style 'deepspin' instead." << std::endl; + std::cout << "Pair style 'deepmd' does not support spin atoms, please use " + "pair style 'deepspin' instead." + << std::endl; } else { for (i = first; i < last; i++) { for (int dd = 0; dd < numb_models; ++dd) { @@ -517,7 +518,9 @@ void PairDeepMD::unpack_reverse_comm(int n, int *list, double *buf) { m = 0; if (atom->sp_flag) { - std::cout << "Pair style 'deepmd' does not support spin atoms, please use pair style 'deepspin' instead." << std::endl; + std::cout << "Pair style 'deepmd' does not support spin atoms, please use " + "pair style 'deepspin' instead." + << std::endl; } else { for (i = 0; i < n; i++) { j = list[i]; @@ -528,4 +531,4 @@ void PairDeepMD::unpack_reverse_comm(int n, int *list, double *buf) { } } } -} \ No newline at end of file +} diff --git a/source/lmp/pair_deepmd.h b/source/lmp/pair_deepmd.h index cf97322814..5a9024e3d7 100644 --- a/source/lmp/pair_deepmd.h +++ b/source/lmp/pair_deepmd.h @@ -12,12 +12,12 @@ PairStyle(deepmd, PairDeepMD) #ifndef LMP_PAIR_NNP_H #define LMP_PAIR_NNP_H -#include "pair_base.h" #include #include #include #include "comm_brick.h" +#include "pair_base.h" #define FLOAT_PREC double namespace LAMMPS_NS { diff --git a/source/lmp/pair_deepspin.cpp b/source/lmp/pair_deepspin.cpp index 427bfc012e..226b0e029f 100644 --- a/source/lmp/pair_deepspin.cpp +++ b/source/lmp/pair_deepspin.cpp @@ -85,14 +85,12 @@ static const char cite_user_deepmd_package[] = "}\n\n"; PairDeepSpin::PairDeepSpin(LAMMPS *lmp) - : PairDeepMDBase(lmp, cite_user_deepmd_package) -{ + : PairDeepMDBase(lmp, cite_user_deepmd_package) { // Constructor body can be empty } - PairDeepSpin::~PairDeepSpin() { - // Ensure base class destructor is called + // Ensure base class destructor is called } void PairDeepSpin::compute(int eflag, int vflag) { @@ -134,7 +132,9 @@ void PairDeepSpin::compute(int eflag, int vflag) { } } } else { - std::cout << "Pair style 'deepspin' only supports spin atoms, please use pair style 'deepmd' instead." << std::endl; + std::cout << "Pair style 'deepspin' only supports spin atoms, please use " + "pair style 'deepmd' instead." + << std::endl; } vector dtype(nall); @@ -214,8 +214,8 @@ void PairDeepSpin::compute(int eflag, int vflag) { if (!(eflag_atom || cvflag_atom)) { try { deep_pot.compute_spin(dener, dforce, dforce_mag, dvirial, dcoord, - dspin, dtype, dbox, nghost, lmp_list, ago, - fparam, daparam); + dspin, dtype, dbox, nghost, lmp_list, ago, + fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } @@ -225,9 +225,9 @@ void PairDeepSpin::compute(int eflag, int vflag) { vector deatom(nall * 1, 0); vector dvatom(nall * 9, 0); try { - deep_pot.compute_spin(dener, dforce, dforce_mag, dvirial, deatom, dvatom, - dcoord, dspin, dtype, dbox, nghost, lmp_list, ago, - fparam, daparam); + deep_pot.compute_spin(dener, dforce, dforce_mag, dvirial, deatom, + dvatom, dcoord, dspin, dtype, dbox, nghost, + lmp_list, ago, fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } @@ -277,18 +277,18 @@ void PairDeepSpin::compute(int eflag, int vflag) { vector> all_atom_virial; if (!(eflag_atom || cvflag_atom)) { try { - deep_pot_model_devi.compute_spin(all_energy, all_force, all_force_mag, - all_virial, dcoord, dspin, dtype, dbox, - nghost, lmp_list, ago, fparam, daparam); + deep_pot_model_devi.compute_spin( + all_energy, all_force, all_force_mag, all_virial, dcoord, dspin, + dtype, dbox, nghost, lmp_list, ago, fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } } else { try { deep_pot_model_devi.compute_spin( - all_energy, all_force, all_force_mag, all_virial, - all_atom_energy, all_atom_virial, dcoord, dspin, dtype, dbox, - nghost, lmp_list, ago, fparam, daparam); + all_energy, all_force, all_force_mag, all_virial, all_atom_energy, + all_atom_virial, dcoord, dspin, dtype, dbox, nghost, lmp_list, + ago, fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } @@ -429,11 +429,10 @@ void PairDeepSpin::compute(int eflag, int vflag) { all_fm_min *= force_unit_cvt_factor; all_fm_avg *= force_unit_cvt_factor; fp << setw(12) << update->ntimestep << " " << setw(18) << all_v_max - << " " << setw(18) << all_v_min << " " << setw(18) << all_v_avg - << " " << setw(18) << all_f_max << " " << setw(18) << all_f_min - << " " << setw(18) << all_f_avg << " " << setw(18) << all_fm_max - << " " << setw(18) << all_fm_min << " " << setw(18) - << all_fm_avg; + << " " << setw(18) << all_v_min << " " << setw(18) << all_v_avg + << " " << setw(18) << all_f_max << " " << setw(18) << all_f_min + << " " << setw(18) << all_f_avg << " " << setw(18) << all_fm_max + << " " << setw(18) << all_fm_min << " " << setw(18) << all_fm_avg; } if (out_each == 1) { // need support for spin atomic force. @@ -485,8 +484,8 @@ void PairDeepSpin::compute(int eflag, int vflag) { } else { if (numb_models == 1) { try { - deep_pot.compute_spin(dener, dforce, dforce_mag, dvirial, dcoord, - dspin, dtype, dbox); + deep_pot.compute_spin(dener, dforce, dforce_mag, dvirial, dcoord, dspin, + dtype, dbox); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } @@ -501,8 +500,8 @@ void PairDeepSpin::compute(int eflag, int vflag) { for (int ii = 0; ii < nall; ++ii) { for (int dd = 0; dd < 3; ++dd) { f[ii][dd] += scale[1][1] * dforce[3 * ii + dd] * force_unit_cvt_factor; - fm[ii][dd] += scale[1][1] * dforce_mag[3 * ii + dd] / - (hbar / sp[ii][3]) * force_unit_cvt_factor; + fm[ii][dd] += scale[1][1] * dforce_mag[3 * ii + dd] / (hbar / sp[ii][3]) * + force_unit_cvt_factor; } } @@ -532,7 +531,9 @@ int PairDeepSpin::pack_reverse_comm(int n, int first, double *buf) { m = 0; last = first + n; if (!atom->sp_flag) { - std::cout << "Pair style 'deepspin' only supports spin atoms, please use pair style 'deepmd' instead." << std::endl; + std::cout << "Pair style 'deepspin' only supports spin atoms, please use " + "pair style 'deepmd' instead." + << std::endl; } else { for (i = first; i < last; i++) { for (int dd = 0; dd < numb_models; ++dd) { @@ -555,7 +556,9 @@ void PairDeepSpin::unpack_reverse_comm(int n, int *list, double *buf) { m = 0; if (!atom->sp_flag) { - std::cout << "Pair style 'deepspin' only supports spin atoms, please use pair style 'deepmd' instead." << std::endl; + std::cout << "Pair style 'deepspin' only supports spin atoms, please use " + "pair style 'deepmd' instead." + << std::endl; } else { for (i = 0; i < n; i++) { j = list[i]; @@ -569,4 +572,4 @@ void PairDeepSpin::unpack_reverse_comm(int n, int *list, double *buf) { } } } -} \ No newline at end of file +} diff --git a/source/lmp/pair_deepspin.h b/source/lmp/pair_deepspin.h index c7a29e46e5..125caa1b9a 100644 --- a/source/lmp/pair_deepspin.h +++ b/source/lmp/pair_deepspin.h @@ -12,12 +12,12 @@ PairStyle(deepspin, PairDeepSpin) #ifndef LMP_PAIR_NNP_SPIN_H #define LMP_PAIR_NNP_SPIN_H -#include "pair_base.h" #include #include #include #include "comm_brick.h" +#include "pair_base.h" #define FLOAT_PREC double namespace LAMMPS_NS { @@ -31,7 +31,7 @@ class PairDeepSpin : public PairDeepMDBase { void compute(int, int) override; int pack_reverse_comm(int, int, double *) override; void unpack_reverse_comm(int, int *, double *) override; - + private: CommBrickDeepSpin *commdata_; }; From a0b79966867593e6a5977384b490039f007071e6 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 31 Oct 2024 20:45:43 +0800 Subject: [PATCH 31/94] Update plugin --- source/lmp/plugin/deepmdplugin.cpp | 11 +++++++++++ source/lmp/tests/test_lammps_spin.py | 6 +++--- source/lmp/tests/test_lammps_spin_pt.py | 6 +++--- 3 files changed, 17 insertions(+), 6 deletions(-) diff --git a/source/lmp/plugin/deepmdplugin.cpp b/source/lmp/plugin/deepmdplugin.cpp index b7479ad3b5..007d02855b 100644 --- a/source/lmp/plugin/deepmdplugin.cpp +++ b/source/lmp/plugin/deepmdplugin.cpp @@ -7,6 +7,7 @@ #include "fix_dplr.h" #include "lammpsplugin.h" #include "pair_deepmd.h" +#include "pair_deepspin.h" #include "version.h" #if LAMMPS_VERSION_NUMBER >= 20220328 #include "pppm_dplr.h" @@ -15,6 +16,7 @@ using namespace LAMMPS_NS; static Pair *pairdeepmd(LAMMPS *lmp) { return new PairDeepMD(lmp); } +static Pair *pairdeepspin(LAMMPS *lmp) { return new PairDeepSpin(lmp); } static Compute *computedeepmdtensoratom(LAMMPS *lmp, int narg, char **arg) { return new ComputeDeeptensorAtom(lmp, narg, arg); @@ -41,6 +43,15 @@ extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) { plugin.handle = handle; (*register_plugin)(&plugin, lmp); + plugin.version = LAMMPS_VERSION; + plugin.style = "pair"; + plugin.name = "deepspin"; + plugin.info = "deepspin pair style " STR_GIT_SUMM; + plugin.author = "Duo Zhang"; + plugin.creator.v1 = (lammpsplugin_factory1 *)&pairdeepspin; + plugin.handle = handle; + (*register_plugin)(&plugin, lmp); + plugin.style = "compute"; plugin.name = "deeptensor/atom"; plugin.info = "compute deeptensor/atom " STR_GIT_SUMM; diff --git a/source/lmp/tests/test_lammps_spin.py b/source/lmp/tests/test_lammps_spin.py index e1877628a5..31f5b41c98 100644 --- a/source/lmp/tests/test_lammps_spin.py +++ b/source/lmp/tests/test_lammps_spin.py @@ -139,7 +139,7 @@ def lammps(): def test_pair_deepmd(lammps): - lammps.pair_style(f"deepmd {pb_file.resolve()}") + lammps.pair_style(f"deepspin {pb_file.resolve()}") lammps.pair_coeff("* *") lammps.run(0) assert lammps.eval("pe") == pytest.approx(expected_e) @@ -152,7 +152,7 @@ def test_pair_deepmd(lammps): def test_pair_deepmd_model_devi(lammps): lammps.pair_style( - f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1" + f"deepspin {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1" ) lammps.pair_coeff("* *") lammps.run(0) @@ -176,7 +176,7 @@ def test_pair_deepmd_model_devi(lammps): def test_pair_deepmd_model_devi_atomic_relative(lammps): relative = 1.0 lammps.pair_style( - f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic relative {relative}" + f"deepspin {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic relative {relative}" ) lammps.pair_coeff("* *") lammps.run(0) diff --git a/source/lmp/tests/test_lammps_spin_pt.py b/source/lmp/tests/test_lammps_spin_pt.py index 93ec2e58a8..e215358d59 100644 --- a/source/lmp/tests/test_lammps_spin_pt.py +++ b/source/lmp/tests/test_lammps_spin_pt.py @@ -135,7 +135,7 @@ def lammps(): def test_pair_deepmd(lammps): - lammps.pair_style(f"deepmd {pb_file.resolve()}") + lammps.pair_style(f"deepspin {pb_file.resolve()}") lammps.pair_coeff("* *") lammps.run(0) assert lammps.eval("pe") == pytest.approx(expected_e) @@ -148,7 +148,7 @@ def test_pair_deepmd(lammps): def test_pair_deepmd_model_devi(lammps): lammps.pair_style( - f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1" + f"deepspin {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1" ) lammps.pair_coeff("* *") lammps.run(0) @@ -172,7 +172,7 @@ def test_pair_deepmd_model_devi(lammps): def test_pair_deepmd_model_devi_atomic_relative(lammps): relative = 1.0 lammps.pair_style( - f"deepmd {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic relative {relative}" + f"deepspin {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic relative {relative}" ) lammps.pair_coeff("* *") lammps.run(0) From 3dc6fff5ee3a8e201bc15905dce833dd89676dd1 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Fri, 1 Nov 2024 09:30:15 +0800 Subject: [PATCH 32/94] fix spin --- source/lmp/pair_deepspin.cpp | 1 - source/lmp/tests/run_mpi_pair_deepmd_spin.py | 2 +- 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/source/lmp/pair_deepspin.cpp b/source/lmp/pair_deepspin.cpp index 226b0e029f..01ef220586 100644 --- a/source/lmp/pair_deepspin.cpp +++ b/source/lmp/pair_deepspin.cpp @@ -208,7 +208,6 @@ void PairDeepSpin::compute(int eflag, int vflag) { commdata_->nswap, commdata_->sendnum, commdata_->recvnum, commdata_->firstrecv, commdata_->sendlist, commdata_->sendproc, commdata_->recvproc, &world); - deepmd_compat::InputNlist extend_lmp_list; if (single_model || multi_models_no_mod_devi) { // cvflag_atom is the right flag for the cvatom matrix if (!(eflag_atom || cvflag_atom)) { diff --git a/source/lmp/tests/run_mpi_pair_deepmd_spin.py b/source/lmp/tests/run_mpi_pair_deepmd_spin.py index 47e807e088..d960c45108 100644 --- a/source/lmp/tests/run_mpi_pair_deepmd_spin.py +++ b/source/lmp/tests/run_mpi_pair_deepmd_spin.py @@ -54,7 +54,7 @@ relative = 1.0 lammps.pair_style( - f"deepmd {pb_file} {pb_file2} out_file {md_file} out_freq 1 atomic relative {relative}" + f"deepspin {pb_file} {pb_file2} out_file {md_file} out_freq 1 atomic relative {relative}" ) lammps.pair_coeff("* *") lammps.run(0) From c3bf841dd38145aa1000b951385408e3632e59b8 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Fri, 1 Nov 2024 19:53:50 +0800 Subject: [PATCH 33/94] Update pair_base.cpp --- source/lmp/pair_base.cpp | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/source/lmp/pair_base.cpp b/source/lmp/pair_base.cpp index cd3f49eb73..9f83e5b040 100644 --- a/source/lmp/pair_base.cpp +++ b/source/lmp/pair_base.cpp @@ -354,10 +354,8 @@ void PairDeepMDBase::print_summary(const string pre) const { cout << pre << "source branch: " << STR_GIT_BRANCH << endl; cout << pre << "source commit: " << STR_GIT_HASH << endl; cout << pre << "source commit at: " << STR_GIT_DATE << endl; - cout << pre << "build float prec: " << STR_FLOAT_PREC << endl; - cout << pre << "build with tf inc: " << STR_TensorFlow_INCLUDE_DIRS - << endl; - cout << pre << "build with tf lib: " << STR_TensorFlow_LIBRARY << endl; + cout << pre << "build with inc: " << STR_BACKEND_INCLUDE_DIRS << endl; + cout << pre << "build with lib: " << STR_BACKEND_LIBRARY_PATH << endl; std::cout.rdbuf(sbuf); utils::logmesg(lmp, buffer.str()); From 5451acd582203f58a71af39598d73bd34a82ed76 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Fri, 1 Nov 2024 20:24:34 +0800 Subject: [PATCH 34/94] Update test_deeppot_tf_spin.cc --- source/api_cc/tests/test_deeppot_tf_spin.cc | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/source/api_cc/tests/test_deeppot_tf_spin.cc b/source/api_cc/tests/test_deeppot_tf_spin.cc index d15a7ed246..95f35a49cd 100644 --- a/source/api_cc/tests/test_deeppot_tf_spin.cc +++ b/source/api_cc/tests/test_deeppot_tf_spin.cc @@ -74,7 +74,7 @@ TYPED_TEST(TestInferDeepPotSpin, cpu_build_nlist) { deepmd::DeepPot& dp = this->dp; double ener; std::vector force, force_mag, virial; - dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); + dp.compute_spin(ener, force, force_mag, virial, coord, spin, atype, box); EXPECT_EQ(force.size(), natoms * 3); EXPECT_EQ(force_mag.size(), natoms * 3); EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); @@ -98,7 +98,7 @@ TYPED_TEST(TestInferDeepPotSpin, cpu_build_nlist_atomic) { deepmd::DeepPot& dp = this->dp; double ener; std::vector force, force_mag, virial, atom_ener, atom_vir; - dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, + dp.compute_spin(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, atype, box); EXPECT_EQ(force.size(), natoms * 3); EXPECT_EQ(force_mag.size(), natoms * 3); From 319493a3b064e7338fae15e87a0101ef9e4ca839 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 1 Nov 2024 12:26:04 +0000 Subject: [PATCH 35/94] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/api_cc/tests/test_deeppot_tf_spin.cc | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/source/api_cc/tests/test_deeppot_tf_spin.cc b/source/api_cc/tests/test_deeppot_tf_spin.cc index 95f35a49cd..23b79b64d7 100644 --- a/source/api_cc/tests/test_deeppot_tf_spin.cc +++ b/source/api_cc/tests/test_deeppot_tf_spin.cc @@ -98,8 +98,8 @@ TYPED_TEST(TestInferDeepPotSpin, cpu_build_nlist_atomic) { deepmd::DeepPot& dp = this->dp; double ener; std::vector force, force_mag, virial, atom_ener, atom_vir; - dp.compute_spin(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, - atype, box); + dp.compute_spin(ener, force, force_mag, virial, atom_ener, atom_vir, coord, + spin, atype, box); EXPECT_EQ(force.size(), natoms * 3); EXPECT_EQ(force_mag.size(), natoms * 3); // EXPECT_EQ(atom_ener.size(), natoms); From b1e4a03927641707be1075a9561b66ef6fb56a99 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Fri, 1 Nov 2024 21:26:06 +0800 Subject: [PATCH 36/94] Update build_lammps.sh --- source/install/build_lammps.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/install/build_lammps.sh b/source/install/build_lammps.sh index add1194151..d101714739 100755 --- a/source/install/build_lammps.sh +++ b/source/install/build_lammps.sh @@ -23,7 +23,7 @@ fi cd ${BUILD_TMP_DIR}/lammps-${LAMMPS_VERSION} mkdir -p ${BUILD_TMP_DIR}/lammps-${LAMMPS_VERSION}/build cd ${BUILD_TMP_DIR}/lammps-${LAMMPS_VERSION}/build -cmake -C ../cmake/presets/all_off.cmake -D PKG_PLUGIN=ON -D PKG_MOLECULE=ON -DLAMMPS_EXCEPTIONS=yes -D BUILD_SHARED_LIBS=yes -D LAMMPS_INSTALL_RPATH=ON -D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -D CMAKE_INSTALL_LIBDIR=lib -D CMAKE_INSTALL_FULL_LIBDIR=${INSTALL_PREFIX}/lib ../cmake +cmake -C ../cmake/presets/all_off.cmake -D PKG_PLUGIN=ON -D PKG_SPIN=ON -D PKG_MOLECULE=ON -DLAMMPS_EXCEPTIONS=yes -D BUILD_SHARED_LIBS=yes -D LAMMPS_INSTALL_RPATH=ON -D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -D CMAKE_INSTALL_LIBDIR=lib -D CMAKE_INSTALL_FULL_LIBDIR=${INSTALL_PREFIX}/lib ../cmake make -j${NPROC} make install From de6abef681db76cd0fde9feb47dffecb03439496 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Mon, 4 Nov 2024 23:24:22 +0800 Subject: [PATCH 37/94] reformat C/C++ interface --- source/api_c/include/c_api.h | 543 ++++--- source/api_c/include/c_api_internal.h | 46 +- source/api_c/include/deepmd.hpp | 1253 ++++++++++------ source/api_c/src/c_api.cc | 746 +++++----- source/api_c/tests/test_deeppot_a.cc | 8 +- source/api_cc/include/DeepBaseModel.h | 283 ++++ source/api_cc/include/DeepPot.h | 254 +--- source/api_cc/include/DeepSpin.h | 552 ++++++++ source/api_cc/include/DeepSpinPT.h | 273 ++++ source/api_cc/include/DeepSpinTF.h | 339 +++++ source/api_cc/src/DeepBaseModel.cc | 246 ++++ source/api_cc/src/DeepPot.cc | 282 +--- source/api_cc/src/DeepSpin.cc | 627 ++++++++ source/api_cc/src/DeepSpinPT.cc | 574 ++++++++ source/api_cc/src/DeepSpinTF.cc | 1261 +++++++++++++++++ .../api_cc/tests/test_deeppot_dpa1_pt_spin.cc | 251 +++- source/api_cc/tests/test_deeppot_tf_spin.cc | 8 +- source/lmp/pair_base.cpp | 297 +--- source/lmp/pair_base.h | 15 +- source/lmp/pair_deepmd.cpp | 288 +++- source/lmp/pair_deepmd.h | 21 + source/lmp/pair_deepspin.cpp | 338 ++++- source/lmp/pair_deepspin.h | 22 + 23 files changed, 6615 insertions(+), 1912 deletions(-) create mode 100644 source/api_cc/include/DeepBaseModel.h create mode 100644 source/api_cc/include/DeepSpin.h create mode 100644 source/api_cc/include/DeepSpinPT.h create mode 100644 source/api_cc/include/DeepSpinTF.h create mode 100644 source/api_cc/src/DeepBaseModel.cc create mode 100644 source/api_cc/src/DeepSpin.cc create mode 100644 source/api_cc/src/DeepSpinPT.cc create mode 100644 source/api_cc/src/DeepSpinTF.cc diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h index 6338da1625..b72a3fcc7c 100644 --- a/source/api_c/include/c_api.h +++ b/source/api_c/include/c_api.h @@ -94,6 +94,20 @@ extern void DP_DeleteNlist(DP_Nlist* nl); */ const char* DP_NlistCheckOK(DP_Nlist* dp); +/** + * @brief The deep potential base model. + **/ +typedef struct DP_DeepBaseModel DP_DeepBaseModel; + +extern void DP_DeleteDeepBaseModel(DP_DeepBaseModel* dp); + +/** + * @brief The deep potential base model deviation. + **/ +typedef struct DP_DeepBaseModelDevi DP_DeepBaseModelDevi; + +extern void DP_DeleteDeepBaseModelDevi(DP_DeepBaseModelDevi* dp); + /** * @brief The deep potential. **/ @@ -140,6 +154,40 @@ extern DP_DeepPot* DP_NewDeepPotWithParam2(const char* c_model, */ extern void DP_DeleteDeepPot(DP_DeepPot* dp); +/** + * @brief The deep potential spin. + **/ +typedef struct DP_DeepSpin DP_DeepSpin; + +/** + * @brief DP constructor with initialization. + * @param[in] c_model The name of the frozen model file. + * @returns A pointer to the deep potential. + **/ +extern DP_DeepSpin* DP_NewDeepSpin(const char* c_model); + +/** + * @brief DP constructor with initialization. + * @version 2 + * @param c_model The name of the frozen model file. + * @param gpu_rank The rank of the GPU. + * @param c_file_content The content of the model file. + * @param size_file_content The size of the model file. + * @return DP_DeepSpin* A pointer to the deep potential. + */ +extern DP_DeepSpin* DP_NewDeepSpinWithParam2(const char* c_model, + const int gpu_rank, + const char* c_file_content, + const int size_file_content); + +/** + * @brief Delete a Deep Potential. + * + * @param dp Deep Potential to delete. + */ +extern void DP_DeleteDeepSpin(DP_DeepSpin* dp); + +// deprecated interface version1 /** * @brief Evaluate the energy, force and virial by using a DP. (double version) * @attention The number of frames is assumed to be 1. @@ -171,44 +219,6 @@ extern void DP_DeepPotCompute(DP_DeepPot* dp, double* atomic_energy, double* atomic_virial); -/** - * @brief Evaluate the energy, force, magnetic force and virial by using a DP - *with spin input. (double version) - * @attention The number of frames is assumed to be 1. - * @param[in] dp The DP to use. - * @param[in] natoms The number of atoms. - * @param[in] coord The coordinates of atoms. The array should be of size natoms - *x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be - *of size natoms x 3. - * @param[in] atype The atom types. The array should contain natoms ints. - * @param[in] box The cell of the region. The array should be of size 9. Pass - *NULL if pbc is not used. - * @param[out] energy Output energy. - * @param[out] force Output force. The array should be of size natoms x 3. - * @param[out] force_mag Output magnetic force. The array should be of size - *natoms x 3. - * @param[out] virial Output virial. The array should be of size 9. - * @param[out] atomic_energy Output atomic energy. The array should be of size - *natoms. - * @param[out] atomic_virial Output atomic virial. The array should be of size - *natoms x 9. - * @warning The output arrays should be allocated before calling this function. - *Pass NULL if not required. - **/ -extern void DP_DeepPotComputeSP(DP_DeepPot* dp, - const int natom, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial); - /** * @brief Evaluate the energy, force and virial by using a DP. (float version) * @attention The number of frames is assumed to be 1. @@ -240,44 +250,6 @@ extern void DP_DeepPotComputef(DP_DeepPot* dp, float* atomic_energy, float* atomic_virial); -/** - * @brief Evaluate the energy, force, magnetic force and virial by using a DP - *with spin input. (float version) - * @attention The number of frames is assumed to be 1. - * @param[in] dp The DP to use. - * @param[in] natoms The number of atoms. - * @param[in] coord The coordinates of atoms. The array should be of size natoms - *x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be - *of size natoms x 3. - * @param[in] atype The atom types. The array should contain natoms ints. - * @param[in] box The cell of the region. The array should be of size 9. Pass - *NULL if pbc is not used. - * @param[out] energy Output energy. - * @param[out] force Output force. The array should be of size natoms x 3. - * @param[out] force_mag Output magnetic force. The array should be of size - *natoms x 3. - * @param[out] virial Output virial. The array should be of size 9. - * @param[out] atomic_energy Output atomic energy. The array should be of size - *natoms. - * @param[out] atomic_virial Output atomic virial. The array should be of size - *natoms x 9. - * @warning The output arrays should be allocated before calling this function. - *Pass NULL if not required. - **/ -extern void DP_DeepPotComputefSP(DP_DeepPot* dp, - const int natom, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial); - /** * @brief Evaluate the energy, force and virial by using a DP with the neighbor *list. (double version) @@ -316,22 +288,6 @@ extern void DP_DeepPotComputeNList(DP_DeepPot* dp, double* atomic_energy, double* atomic_virial); -extern void DP_DeepPotComputeNListSP(DP_DeepPot* dp, - const int natoms, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial); - /** * @brief Evaluate the energy, force and virial by using a DP with the neighbor *list. (float version) @@ -370,22 +326,6 @@ extern void DP_DeepPotComputeNListf(DP_DeepPot* dp, float* atomic_energy, float* atomic_virial); -extern void DP_DeepPotComputeNListfSP(DP_DeepPot* dp, - const int natoms, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial); - /** * @brief Evaluate the energy, force and virial by using a DP. (double version) * @version 2 @@ -454,21 +394,21 @@ extern void DP_DeepPotCompute2(DP_DeepPot* dp, * @warning The output arrays should be allocated before calling this function. *Pass NULL if not required. **/ -extern void DP_DeepPotCompute2SP(DP_DeepPot* dp, - const int nframes, - const int natom, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - const double* fparam, - const double* aparam, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial); +extern void DP_DeepSpinCompute2(DP_DeepSpin* dp, + const int nframes, + const int natom, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); /** * @brief Evaluate the energy, force and virial by using a DP. (float version) @@ -538,21 +478,21 @@ extern void DP_DeepPotComputef2(DP_DeepPot* dp, * @warning The output arrays should be allocated before calling this function. *Pass NULL if not required. **/ -extern void DP_DeepPotComputef2SP(DP_DeepPot* dp, - const int nframes, - const int natom, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - const float* fparam, - const float* aparam, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial); +extern void DP_DeepSpinComputef2(DP_DeepSpin* dp, + const int nframes, + const int natom, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); /** * @brief Evaluate the energy, force and virial by using a DP with the neighbor @@ -600,24 +540,24 @@ extern void DP_DeepPotComputeNList2(DP_DeepPot* dp, double* atomic_energy, double* atomic_virial); -extern void DP_DeepPotComputeNList2SP(DP_DeepPot* dp, - const int nframes, - const int natoms, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - const double* fparam, - const double* aparam, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial); +extern void DP_DeepSpinComputeNList2(DP_DeepSpin* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); /** * @brief Evaluate the energy, force and virial by using a DP with the neighbor @@ -665,24 +605,24 @@ extern void DP_DeepPotComputeNListf2(DP_DeepPot* dp, float* atomic_energy, float* atomic_virial); -extern void DP_DeepPotComputeNListf2SP(DP_DeepPot* dp, - const int nframes, - const int natoms, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - const float* fparam, - const float* aparam, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial); +extern void DP_DeepSpinComputeNListf2(DP_DeepSpin* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); /** * @brief Evaluate the energy, force and virial by using a DP with the mixed @@ -802,6 +742,47 @@ extern DP_DeepPotModelDevi* DP_NewDeepPotModelDeviWithParam( */ extern void DP_DeleteDeepPotModelDevi(DP_DeepPotModelDevi* dp); +/** + * @brief The deep potential spin model deviation. + **/ +typedef struct DP_DeepSpinModelDevi DP_DeepSpinModelDevi; + +/** + * @brief DP spin model deviation constructor with initialization. + * @param[in] c_models The array of the name of the frozen model file. + * @param[in] nmodels The number of models. + **/ +extern DP_DeepSpinModelDevi* DP_NewDeepSpinModelDevi(const char** c_models, + int n_models); + +/** + * @brief DP spin model deviation constructor with initialization. + * + * @param[in] c_models The array of the name of the frozen model file. + * @param[in] nmodels The number of models. + * @param[in] gpu_rank The rank of the GPU. + * @param[in] c_file_contents The contents of the model file. + * @param[in] n_file_contents The number of the contents of the model file. + * @param[in] size_file_contents The sizes of the contents of the model file. + * @return DP_DeepSpinModelDevi* A pointer to the deep potential model + * deviation. + */ +extern DP_DeepSpinModelDevi* DP_NewDeepSpinModelDeviWithParam( + const char** c_model, + const int n_models, + const int gpu_rank, + const char** c_file_contents, + const int n_file_contents, + const int* size_file_contents); + +/** + * @brief Delete a Deep Potential Spin Model Deviation. + * + * @param dp Deep Potential Spin Model to delete. + */ +extern void DP_DeleteDeepSpinModelDevi(DP_DeepSpinModelDevi* dp); + +// deprecated interface version1 /** * @brief Evaluate the energy, force and virial by using a DP model deviation *with neighbor list. (double version) @@ -943,6 +924,7 @@ void DP_DeepPotModelDeviComputef2(DP_DeepPotModelDevi* dp, float* atomic_energy, float* atomic_virial); +// deprecated interface version1 /** * @brief Evaluate the energy, force and virial by using a DP model deviation *with neighbor list. (double version) @@ -980,22 +962,6 @@ extern void DP_DeepPotModelDeviComputeNList(DP_DeepPotModelDevi* dp, double* atomic_energy, double* atomic_virial); -extern void DP_DeepPotModelDeviComputeNListSP(DP_DeepPotModelDevi* dp, - const int natoms, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial); - /** * @brief Evaluate the energy, force and virial by using a DP model deviation *with neighbor list. (float version) @@ -1033,22 +999,6 @@ extern void DP_DeepPotModelDeviComputeNListf(DP_DeepPotModelDevi* dp, float* atomic_energy, float* atomic_virial); -extern void DP_DeepPotModelDeviComputeNListfSP(DP_DeepPotModelDevi* dp, - const int natoms, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial); - /** * @brief Evaluate the energy, force and virial by using a DP model deviation *with neighbor list. (double version) @@ -1095,24 +1045,24 @@ void DP_DeepPotModelDeviComputeNList2(DP_DeepPotModelDevi* dp, double* atomic_energy, double* atomic_virial); -void DP_DeepPotModelDeviComputeNList2SP(DP_DeepPotModelDevi* dp, - const int nframes, - const int natoms, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - const double* fparam, - const double* aparam, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial); +void DP_DeepSpinModelDeviComputeNList2(DP_DeepSpinModelDevi* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); /** * @brief Evaluate the energy, force and virial by using a DP model deviation @@ -1160,141 +1110,142 @@ void DP_DeepPotModelDeviComputeNListf2(DP_DeepPotModelDevi* dp, float* atomic_energy, float* atomic_virial); -void DP_DeepPotModelDeviComputeNListf2SP(DP_DeepPotModelDevi* dp, - const int nframes, - const int natoms, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - const float* fparam, - const float* aparam, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial); - -/** - * @brief Get the type map of a DP model deviation. - * @param[in] dp The DP model deviation to use. - * @return The cutoff radius. - */ -double DP_DeepPotModelDeviGetCutoff(DP_DeepPotModelDevi* dp); - -/** - * @brief Get the number of types of a DP model deviation. - * @param[in] dp The DP model deviation to use. - * @return The number of types of the DP model deviation. - */ -int DP_DeepPotModelDeviGetNumbTypes(DP_DeepPotModelDevi* dp); - -/** - * @brief Get the number of types with spin of a DP model deviation. - * @param[in] dp The DP model deviation to use. - * @return The number of types with spin of the DP model deviation. - */ -int DP_DeepPotModelDeviGetNumbTypesSpin(DP_DeepPotModelDevi* dp); - -/** - * @brief Check if there is any exceptions throw. - * - * @param dp The DP model deviation to use. - * @return const char* error message. - */ -const char* DP_DeepPotModelDeviCheckOK(DP_DeepPotModelDevi* dp); +void DP_DeepSpinModelDeviComputeNListf2(DP_DeepSpinModelDevi* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); +// Deep Base Model methods /** * @brief Get the type map of a DP. - * @param[in] dp The DP to use. + * @param[in] dpbase The DP to use. * @return The cutoff radius. */ -double DP_DeepPotGetCutoff(DP_DeepPot* dp); +double DP_DeepBaseModelGetCutoff(DP_DeepBaseModel* dpbase); /** * @brief Get the number of types of a DP. - * @param[in] dp The DP to use. + * @param[in] dpbase The DP to use. * @return The number of types of the DP. */ -int DP_DeepPotGetNumbTypes(DP_DeepPot* dp); +int DP_DeepBaseModelGetNumbTypes(DP_DeepBaseModel* dpbase); /** * @brief Get the number of types with spin of a DP. - * @param[in] dp The DP to use. + * @param[in] dpbase The DP to use. * @return The number of types with spin of the DP. */ -int DP_DeepPotGetNumbTypesSpin(DP_DeepPot* dp); +int DP_DeepBaseModelGetNumbTypesSpin(DP_DeepBaseModel* dpbase); /** * @brief Get the dimension of frame parameters of a DP. - * @param[in] dp The DP to use. + * @param[in] dpbase The DP to use. * @return The dimension of frame parameters of the DP. */ -int DP_DeepPotGetDimFParam(DP_DeepPot* dp); +int DP_DeepBaseModelGetDimFParam(DP_DeepBaseModel* dpbase); /** * @brief Get the dimension of atomic parameters of a DP. - * @param[in] dp The DP to use. + * @param[in] dpbase The DP to use. * @return The dimension of atomic parameters of the DP. */ -int DP_DeepPotGetDimAParam(DP_DeepPot* dp); +int DP_DeepBaseModelGetDimAParam(DP_DeepBaseModel* dpbase); /** * @brief Check whether the atomic dimension of atomic parameters is nall * instead of nloc. * - * @param[in] dp The DP to use. + * @param[in] dpbase The DP to use. * @return true the atomic dimension of atomic parameters is nall * @return false the atomic dimension of atomic parameters is nloc */ -bool DP_DeepPotIsAParamNAll(DP_DeepPot* dp); +bool DP_DeepBaseModelIsAParamNAll(DP_DeepBaseModel* dpbase); /** * @brief Get the type map of a DP. - * @param[in] dp The DP to use. + * @param[in] dpbase The DP to use. * @return The type map of the DP. */ -const char* DP_DeepPotGetTypeMap(DP_DeepPot* dp); +const char* DP_DeepBaseModelGetTypeMap(DP_DeepBaseModel* dpbase); + +/** + * @brief Check if there is any exceptions throw. + * + * @param dpbase The DP to use. + * @return const char* error message. + */ +const char* DP_DeepBaseModelCheckOK(DP_DeepBaseModel* dpbase); /** * @brief Get the dimension of frame parameters of a DP Model Deviation. - * @param[in] dp The DP Model Deviation to use. + * @param[in] dpbase The DP Model Deviation to use. * @return The dimension of frame parameters of the DP Model Deviation. */ -int DP_DeepPotModelDeviGetDimFParam(DP_DeepPotModelDevi* dp); +int DP_DeepBaseModelDeviGetDimFParam(DP_DeepBaseModelDevi* dpbase); /** * @brief Get the dimension of atomic parameters of a DP Model Deviation. - * @param[in] dp The DP Model Deviation to use. + * @param[in] dpbase The DP Model Deviation to use. * @return The dimension of atomic parameters of the DP Model Deviation. */ -int DP_DeepPotModelDeviGetDimAParam(DP_DeepPotModelDevi* dp); +int DP_DeepBaseModelDeviGetDimAParam(DP_DeepBaseModelDevi* dpbase); /** * @brief Check whether the atomic dimension of atomic parameters is nall * instead of nloc. * - * @param[in] dp The DP Model Deviation to use. + * @param[in] dpbase The DP Model Deviation to use. * @return true the atomic dimension of atomic parameters is nall * @return false the atomic dimension of atomic parameters is nloc */ -bool DP_DeepPotModelDeviIsAParamNAll(DP_DeepPotModelDevi* dp); +bool DP_DeepBaseModelDeviIsAParamNAll(DP_DeepBaseModelDevi* dpbase); /** - * @brief The deep tensor. - **/ -typedef struct DP_DeepTensor DP_DeepTensor; + * @brief Get the type map of a DP model deviation. + * @param[in] dpbase The DP model deviation to use. + * @return The cutoff radius. + */ +double DP_DeepBaseModelDeviGetCutoff(DP_DeepBaseModelDevi* dpbase); + +/** + * @brief Get the number of types of a DP model deviation. + * @param[in] dpbase The DP model deviation to use. + * @return The number of types of the DP model deviation. + */ +int DP_DeepBaseModelDeviGetNumbTypes(DP_DeepBaseModelDevi* dpbase); + +/** + * @brief Get the number of types with spin of a DP model deviation. + * @param[in] dpbase The DP model deviation to use. + * @return The number of types with spin of the DP model deviation. + */ +int DP_DeepBaseModelDeviGetNumbTypesSpin(DP_DeepBaseModelDevi* dpbase); /** * @brief Check if there is any exceptions throw. * - * @param dp The DP to use. + * @param dpbase The DP model deviation to use. * @return const char* error message. */ -const char* DP_DeepPotCheckOK(DP_DeepPot* dp); +const char* DP_DeepBaseModelDeviCheckOK(DP_DeepBaseModelDevi* dpbase); + +/** + * @brief The deep tensor. + **/ +typedef struct DP_DeepTensor DP_DeepTensor; /** * @brief Deep Tensor constructor with initialization. diff --git a/source/api_c/include/c_api_internal.h b/source/api_c/include/c_api_internal.h index 85e1d2f421..1310c46487 100644 --- a/source/api_c/include/c_api_internal.h +++ b/source/api_c/include/c_api_internal.h @@ -2,7 +2,9 @@ #include #include "DataModifier.h" +#include "DeepBaseModel.h" #include "DeepPot.h" +#include "DeepSpin.h" #include "DeepTensor.h" #include "neighbor_list.h" @@ -33,28 +35,56 @@ struct DP_Nlist { std::string exception; }; -struct DP_DeepPot { - DP_DeepPot(); - DP_DeepPot(deepmd::DeepPot& dp); +struct DP_DeepBaseModel { + DP_DeepBaseModel(); + DP_DeepBaseModel(deepmd::DeepBaseModel& dpbase); - deepmd::DeepPot dp; + deepmd::DeepBaseModel dpbase; std::string exception; int dfparam; int daparam; bool aparam_nall; }; -struct DP_DeepPotModelDevi { - DP_DeepPotModelDevi(); - DP_DeepPotModelDevi(deepmd::DeepPotModelDevi& dp); +struct DP_DeepBaseModelDevi { + DP_DeepBaseModelDevi(); + DP_DeepBaseModelDevi(deepmd::DeepBaseModelDevi& dpbase); - deepmd::DeepPotModelDevi dp; + deepmd::DeepBaseModelDevi dpbase; std::string exception; int dfparam; int daparam; bool aparam_nall; }; +struct DP_DeepPot : DP_DeepBaseModel { + DP_DeepPot(); + DP_DeepPot(deepmd::DeepPot& dp); + + deepmd::DeepPot dp; +}; + +struct DP_DeepPotModelDevi : DP_DeepBaseModelDevi { + DP_DeepPotModelDevi(); + DP_DeepPotModelDevi(deepmd::DeepPotModelDevi& dp); + + deepmd::DeepPotModelDevi dp; +}; + +struct DP_DeepSpin : DP_DeepBaseModel { + DP_DeepSpin(); + DP_DeepSpin(deepmd::DeepSpin& dp); + + deepmd::DeepSpin dp; +}; + +struct DP_DeepSpinModelDevi : DP_DeepBaseModelDevi { + DP_DeepSpinModelDevi(); + DP_DeepSpinModelDevi(deepmd::DeepSpinModelDevi& dp); + + deepmd::DeepSpinModelDevi dp; +}; + struct DP_DeepTensor { DP_DeepTensor(); DP_DeepTensor(deepmd::DeepTensor& dt); diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp index f664d622fe..98c46eb04a 100644 --- a/source/api_c/include/deepmd.hpp +++ b/source/api_c/include/deepmd.hpp @@ -97,7 +97,7 @@ inline void _DP_DeepPotCompute(DP_DeepPot *dp, // support spin template -inline void _DP_DeepPotComputeSP(DP_DeepPot *dp, +inline void _DP_DeepPotComputeSP(DP_DeepSpin *dp, const int nframes, const int natom, const FPTYPE *coord, @@ -114,7 +114,7 @@ inline void _DP_DeepPotComputeSP(DP_DeepPot *dp, FPTYPE *atomic_virial); template <> -inline void _DP_DeepPotComputeSP(DP_DeepPot *dp, +inline void _DP_DeepPotComputeSP(DP_DeepSpin *dp, const int nframes, const int natom, const double *coord, @@ -129,13 +129,13 @@ inline void _DP_DeepPotComputeSP(DP_DeepPot *dp, double *virial, double *atomic_energy, double *atomic_virial) { - DP_DeepPotCompute2SP(dp, nframes, natom, coord, spin, atype, cell, fparam, - aparam, energy, force, force_mag, virial, atomic_energy, - atomic_virial); + DP_DeepSpinCompute2(dp, nframes, natom, coord, spin, atype, cell, fparam, + aparam, energy, force, force_mag, virial, atomic_energy, + atomic_virial); } template <> -inline void _DP_DeepPotComputeSP(DP_DeepPot *dp, +inline void _DP_DeepPotComputeSP(DP_DeepSpin *dp, const int nframes, const int natom, const float *coord, @@ -150,9 +150,9 @@ inline void _DP_DeepPotComputeSP(DP_DeepPot *dp, float *virial, float *atomic_energy, float *atomic_virial) { - DP_DeepPotComputef2SP(dp, nframes, natom, coord, spin, atype, cell, fparam, - aparam, energy, force, force_mag, virial, atomic_energy, - atomic_virial); + DP_DeepSpinComputef2(dp, nframes, natom, coord, spin, atype, cell, fparam, + aparam, energy, force, force_mag, virial, atomic_energy, + atomic_virial); } template @@ -219,7 +219,7 @@ inline void _DP_DeepPotComputeNList(DP_DeepPot *dp, // support spin template -inline void _DP_DeepPotComputeNListSP(DP_DeepPot *dp, +inline void _DP_DeepPotComputeNListSP(DP_DeepSpin *dp, const int nframes, const int natom, const FPTYPE *coord, @@ -239,7 +239,7 @@ inline void _DP_DeepPotComputeNListSP(DP_DeepPot *dp, FPTYPE *atomic_virial); template <> -inline void _DP_DeepPotComputeNListSP(DP_DeepPot *dp, +inline void _DP_DeepPotComputeNListSP(DP_DeepSpin *dp, const int nframes, const int natom, const double *coord, @@ -257,13 +257,13 @@ inline void _DP_DeepPotComputeNListSP(DP_DeepPot *dp, double *virial, double *atomic_energy, double *atomic_virial) { - DP_DeepPotComputeNList2SP(dp, nframes, natom, coord, spin, atype, cell, - nghost, nlist, ago, fparam, aparam, energy, force, - force_mag, virial, atomic_energy, atomic_virial); + DP_DeepSpinComputeNList2(dp, nframes, natom, coord, spin, atype, cell, nghost, + nlist, ago, fparam, aparam, energy, force, force_mag, + virial, atomic_energy, atomic_virial); } template <> -inline void _DP_DeepPotComputeNListSP(DP_DeepPot *dp, +inline void _DP_DeepPotComputeNListSP(DP_DeepSpin *dp, const int nframes, const int natom, const float *coord, @@ -281,9 +281,9 @@ inline void _DP_DeepPotComputeNListSP(DP_DeepPot *dp, float *virial, float *atomic_energy, float *atomic_virial) { - DP_DeepPotComputeNListf2SP(dp, nframes, natom, coord, spin, atype, cell, - nghost, nlist, ago, fparam, aparam, energy, force, - force_mag, virial, atomic_energy, atomic_virial); + DP_DeepSpinComputeNListf2(dp, nframes, natom, coord, spin, atype, cell, + nghost, nlist, ago, fparam, aparam, energy, force, + force_mag, virial, atomic_energy, atomic_virial); } template @@ -449,7 +449,7 @@ inline void _DP_DeepPotModelDeviComputeNList(DP_DeepPotModelDevi *dp, } template -inline void _DP_DeepPotModelDeviComputeNListSP(DP_DeepPotModelDevi *dp, +inline void _DP_DeepPotModelDeviComputeNListSP(DP_DeepSpinModelDevi *dp, const int natom, const FPTYPE *coord, const FPTYPE *spin, @@ -467,7 +467,7 @@ inline void _DP_DeepPotModelDeviComputeNListSP(DP_DeepPotModelDevi *dp, FPTYPE *atomic_energy, FPTYPE *atomic_virial); template <> -inline void _DP_DeepPotModelDeviComputeNListSP(DP_DeepPotModelDevi *dp, +inline void _DP_DeepPotModelDeviComputeNListSP(DP_DeepSpinModelDevi *dp, const int natom, const double *coord, const double *spin, @@ -484,12 +484,12 @@ inline void _DP_DeepPotModelDeviComputeNListSP(DP_DeepPotModelDevi *dp, double *virial, double *atomic_energy, double *atomic_virial) { - DP_DeepPotModelDeviComputeNList2SP( + DP_DeepSpinModelDeviComputeNList2( dp, 1, natom, coord, spin, atype, cell, nghost, nlist, ago, fparam, aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); } template <> -inline void _DP_DeepPotModelDeviComputeNListSP(DP_DeepPotModelDevi *dp, +inline void _DP_DeepPotModelDeviComputeNListSP(DP_DeepSpinModelDevi *dp, const int natom, const float *coord, const float *spin, @@ -506,7 +506,7 @@ inline void _DP_DeepPotModelDeviComputeNListSP(DP_DeepPotModelDevi *dp, float *virial, float *atomic_energy, float *atomic_virial) { - DP_DeepPotModelDeviComputeNListf2SP( + DP_DeepSpinModelDeviComputeNListf2( dp, 1, natom, coord, spin, atype, cell, nghost, nlist, ago, fparam, aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); } @@ -836,16 +836,128 @@ void inline convert_nlist(InputNlist &to_nlist, to_nlist.nl = DP_NewNlist(to_nlist.inum, to_nlist.ilist, to_nlist.numneigh, to_nlist.firstneigh); } +/** + * @brief Deep Potential Base Model. + **/ +class DeepBaseModel { + public: + /** + * @brief DP Base Model constructor without initialization. + **/ + DeepBaseModel() : dpbase(nullptr) {}; + ~DeepBaseModel() { DP_DeleteDeepBaseModel(dpbase); }; + + /** + * @brief Get the cutoff radius. + * @return The cutoff radius. + **/ + double cutoff() const { + assert(dpbase); + return DP_DeepBaseModelGetCutoff(dpbase); + }; + /** + * @brief Get the number of types. + * @return The number of types. + **/ + int numb_types() const { + assert(dpbase); + return DP_DeepBaseModelGetNumbTypes(dpbase); + }; + /** + * @brief Get the number of types with spin. + * @return The number of types with spin. + **/ + int numb_types_spin() const { + assert(dpbase); + return DP_DeepBaseModelGetNumbTypesSpin(dpbase); + }; + /** + * @brief Get the type map (element name of the atom types) of this model. + * @param[out] type_map The type map of this model. + **/ + void get_type_map(std::string &type_map) { + const char *type_map_c = DP_DeepBaseModelGetTypeMap(dpbase); + type_map.assign(type_map_c); + DP_DeleteChar(type_map_c); + }; + /** + * @brief Print the summary of DeePMD-kit, including the version and the build + * information. + * @param[in] pre The prefix to each line. + */ + void print_summary(const std::string &pre) const { + DP_PrintSummary(pre.c_str()); + } + /** + * @brief Get the dimension of the frame parameter. + * @return The dimension of the frame parameter. + **/ + int dim_fparam() const { + assert(dpbase); + return dfparam; + } + /** + * @brief Get the dimension of the atomic parameter. + * @return The dimension of the atomic parameter. + **/ + int dim_aparam() const { + assert(dpbase); + return daparam; + } + + protected: + DP_DeepBaseModel *dpbase; + int dfparam; + int daparam; + bool aparam_nall; + template + void validate_fparam_aparam(const int &nframes, + const int &nloc, + const std::vector &fparam, + const std::vector &aparam) const { + if (fparam.size() != dfparam && + fparam.size() != static_cast(nframes) * dfparam) { + throw deepmd::hpp::deepmd_exception( + "the dim of frame parameter provided is not consistent with what the " + "model uses"); + } + + if (aparam.size() != static_cast(daparam) * nloc && + aparam.size() != static_cast(nframes) * daparam * nloc) { + throw deepmd::hpp::deepmd_exception( + "the dim of atom parameter provided is not consistent with what the " + "model uses"); + } + } + template + void tile_fparam_aparam(std::vector &out_param, + const int &nframes, + const int &dparam, + const std::vector ¶m) const { + if (param.size() == dparam) { + out_param.resize(static_cast(nframes) * dparam); + for (int ii = 0; ii < nframes; ++ii) { + std::copy(param.begin(), param.end(), + out_param.begin() + static_cast(ii) * dparam); + } + } else if (param.size() == static_cast(nframes) * dparam) { + out_param = param; + } + } +}; + /** * @brief Deep Potential. **/ -class DeepPot { +class DeepPot : public DeepBaseModel { public: /** * @brief DP constructor without initialization. **/ DeepPot() : dp(nullptr) {}; - ~DeepPot() { DP_DeleteDeepPot(dp); }; + ~DeepPot() { + // the base destructor will be called + }; /** * @brief DP constructor with initialization. * @param[in] model The name of the frozen model file. @@ -883,10 +995,11 @@ class DeepPot { } dp = DP_NewDeepPotWithParam2(model.c_str(), gpu_rank, file_content.c_str(), file_content.size()); - DP_CHECK_OK(DP_DeepPotCheckOK, dp); - dfparam = DP_DeepPotGetDimFParam(dp); - daparam = DP_DeepPotGetDimAParam(dp); - aparam_nall = DP_DeepPotIsAParamNAll(dp); + DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); + dfparam = DP_DeepBaseModelGetDimFParam((DP_DeepBaseModel *)dp); + daparam = DP_DeepBaseModelGetDimAParam((DP_DeepBaseModel *)dp); + aparam_nall = DP_DeepBaseModelIsAParamNAll((DP_DeepBaseModel *)dp); + dpbase = (DP_DeepBaseModel *)dp; }; /** @@ -943,20 +1056,18 @@ class DeepPot { _DP_DeepPotCompute(dp, nframes, natoms, coord_, atype_, box_, fparam__, aparam__, ener_, force_, virial_, nullptr, nullptr); - DP_CHECK_OK(DP_DeepPotCheckOK, dp); + DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); }; - // support spin /** - * @brief Evaluate the energy, force, magnetic force and virial by using this - *DP with spin input. + * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial + *by using this DP. * @param[out] ener The system energy. * @param[out] force The force on each atom. - * @param[out] force_mag The magnetic force on each atom. * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should - *be of size nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9 (PBC) or empty (no PBC). @@ -971,13 +1082,13 @@ class DeepPot { * @warning Natoms should not be zero when computing multiple frames. **/ template - void compute_spin( + void compute( ENERGYVTYPE &ener, std::vector &force, - std::vector &force_mag, std::vector &virial, + std::vector &atom_energy, + std::vector &atom_virial, const std::vector &coord, - const std::vector &spin, const std::vector &atype, const std::vector &box, const std::vector &fparam = std::vector(), @@ -989,16 +1100,18 @@ class DeepPot { assert(box.size() == nframes * 9); } const VALUETYPE *coord_ = &coord[0]; - const VALUETYPE *spin_ = &spin[0]; const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; const int *atype_ = &atype[0]; + double *ener_ = _DP_Get_Energy_Pointer(ener, nframes); force.resize(static_cast(nframes) * natoms * 3); - force_mag.resize(static_cast(nframes) * natoms * 3); virial.resize(static_cast(nframes) * 9); + atom_energy.resize(static_cast(nframes) * natoms); + atom_virial.resize(static_cast(nframes) * natoms * 9); VALUETYPE *force_ = &force[0]; - VALUETYPE *force_mag_ = &force_mag[0]; VALUETYPE *virial_ = &virial[0]; + VALUETYPE *atomic_ener_ = &atom_energy[0]; + VALUETYPE *atomic_virial_ = &atom_virial[0]; std::vector fparam_, aparam_; validate_fparam_aparam(nframes, natoms, fparam, aparam); tile_fparam_aparam(fparam_, nframes, dfparam, fparam); @@ -1006,24 +1119,53 @@ class DeepPot { const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotComputeSP(dp, nframes, natoms, coord_, spin_, atype_, - box_, fparam__, aparam__, ener_, force_, - force_mag_, virial_, nullptr, nullptr); - DP_CHECK_OK(DP_DeepPotCheckOK, dp); + _DP_DeepPotCompute(dp, nframes, natoms, coord_, atype_, box_, + fparam__, aparam__, ener_, force_, virial_, + atomic_ener_, atomic_virial_); + DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); }; + /** - * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial - *by using this DP. + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using this DP with spin input. * @param[out] ener The system energy. * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. * @param[out] virial The virial. * @param[out] atom_energy The atomic energy. * @param[out] atom_virial The atomic virial. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9 (PBC) or empty (no PBC). + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @warning Natoms should not be zero when computing multiple frames. + **/ + + /** + * @brief Evaluate the energy, force and virial by using this DP with the + *neighbor list. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] virial The virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9 (PBC) or empty (no PBC). + * @param[in] nghost The number of ghost atoms. + * @param[in] nlist The neighbor list. + * @param[in] ago Update the internal neighbour list if ago is 0. * @param[in] fparam The frame parameter. The array can be of size : * nframes x dim_fparam. * dim_fparam. Then all frames are assumed to be provided with the same @@ -1039,11 +1181,12 @@ class DeepPot { ENERGYVTYPE &ener, std::vector &force, std::vector &virial, - std::vector &atom_energy, - std::vector &atom_virial, const std::vector &coord, const std::vector &atype, const std::vector &box, + const int nghost, + const InputNlist &lmp_list, + const int &ago, const std::vector &fparam = std::vector(), const std::vector &aparam = std::vector()) { unsigned int natoms = atype.size(); @@ -1055,45 +1198,42 @@ class DeepPot { const VALUETYPE *coord_ = &coord[0]; const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; const int *atype_ = &atype[0]; - double *ener_ = _DP_Get_Energy_Pointer(ener, nframes); force.resize(static_cast(nframes) * natoms * 3); virial.resize(static_cast(nframes) * 9); - atom_energy.resize(static_cast(nframes) * natoms); - atom_virial.resize(static_cast(nframes) * natoms * 9); VALUETYPE *force_ = &force[0]; VALUETYPE *virial_ = &virial[0]; - VALUETYPE *atomic_ener_ = &atom_energy[0]; - VALUETYPE *atomic_virial_ = &atom_virial[0]; std::vector fparam_, aparam_; - validate_fparam_aparam(nframes, natoms, fparam, aparam); + validate_fparam_aparam(nframes, (aparam_nall ? natoms : (natoms - nghost)), + fparam, aparam); tile_fparam_aparam(fparam_, nframes, dfparam, fparam); - tile_fparam_aparam(aparam_, nframes, natoms * daparam, aparam); + tile_fparam_aparam(aparam_, nframes, + (aparam_nall ? natoms : (natoms - nghost)) * daparam, + aparam); const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotCompute(dp, nframes, natoms, coord_, atype_, box_, - fparam__, aparam__, ener_, force_, virial_, - atomic_ener_, atomic_virial_); - DP_CHECK_OK(DP_DeepPotCheckOK, dp); + _DP_DeepPotComputeNList( + dp, nframes, natoms, coord_, atype_, box_, nghost, lmp_list.nl, ago, + fparam__, aparam__, ener_, force_, virial_, nullptr, nullptr); + DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); }; - /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, - *and atomic virial by using this DP with spin input. + * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial + *by using this DP with the neighbor list. * @param[out] ener The system energy. * @param[out] force The force on each atom. - * @param[out] force_mag The magnetic force on each atom. * @param[out] virial The virial. * @param[out] atom_energy The atomic energy. * @param[out] atom_virial The atomic virial. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should - *be of size nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9 (PBC) or empty (no PBC). + * @param[in] nghost The number of ghost atoms. + * @param[in] nlist The neighbor list. + * @param[in] ago Update the internal neighbour list if ago is 0. * @param[in] fparam The frame parameter. The array can be of size : * nframes x dim_fparam. * dim_fparam. Then all frames are assumed to be provided with the same @@ -1105,17 +1245,18 @@ class DeepPot { * @warning Natoms should not be zero when computing multiple frames. **/ template - void compute_spin( + void compute( ENERGYVTYPE &ener, std::vector &force, - std::vector &force_mag, std::vector &virial, std::vector &atom_energy, std::vector &atom_virial, const std::vector &coord, - const std::vector &spin, const std::vector &atype, const std::vector &box, + const int nghost, + const InputNlist &lmp_list, + const int &ago, const std::vector &fparam = std::vector(), const std::vector &aparam = std::vector()) { unsigned int natoms = atype.size(); @@ -1125,48 +1266,46 @@ class DeepPot { assert(box.size() == nframes * 9); } const VALUETYPE *coord_ = &coord[0]; - const VALUETYPE *spin_ = &spin[0]; const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; const int *atype_ = &atype[0]; double *ener_ = _DP_Get_Energy_Pointer(ener, nframes); force.resize(static_cast(nframes) * natoms * 3); - force_mag.resize(static_cast(nframes) * natoms * 3); virial.resize(static_cast(nframes) * 9); atom_energy.resize(static_cast(nframes) * natoms); atom_virial.resize(static_cast(nframes) * natoms * 9); VALUETYPE *force_ = &force[0]; - VALUETYPE *force_mag_ = &force_mag[0]; VALUETYPE *virial_ = &virial[0]; VALUETYPE *atomic_ener_ = &atom_energy[0]; VALUETYPE *atomic_virial_ = &atom_virial[0]; std::vector fparam_, aparam_; - validate_fparam_aparam(nframes, natoms, fparam, aparam); + validate_fparam_aparam(nframes, (aparam_nall ? natoms : (natoms - nghost)), + fparam, aparam); tile_fparam_aparam(fparam_, nframes, dfparam, fparam); - tile_fparam_aparam(aparam_, nframes, natoms * daparam, aparam); + tile_fparam_aparam(aparam_, nframes, + (aparam_nall ? natoms : (natoms - nghost)) * daparam, + aparam); const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotComputeSP( - dp, nframes, natoms, coord_, spin_, atype_, box_, fparam__, aparam__, - ener_, force_, force_mag_, virial_, atomic_ener_, atomic_virial_); - DP_CHECK_OK(DP_DeepPotCheckOK, dp); + _DP_DeepPotComputeNList(dp, nframes, natoms, coord_, atype_, + box_, nghost, lmp_list.nl, ago, fparam__, + aparam__, ener_, force_, virial_, + atomic_ener_, atomic_virial_); + DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); }; - /** * @brief Evaluate the energy, force and virial by using this DP with the - *neighbor list. + *mixed type. * @param[out] ener The system energy. * @param[out] force The force on each atom. * @param[out] virial The virial. + * @param[in] nframes The number of frames. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9 (PBC) or empty (no PBC). - * @param[in] nghost The number of ghost atoms. - * @param[in] nlist The neighbor list. - * @param[in] ago Update the internal neighbour list if ago is 0. * @param[in] fparam The frame parameter. The array can be of size : * nframes x dim_fparam. * dim_fparam. Then all frames are assumed to be provided with the same @@ -1175,23 +1314,19 @@ class DeepPot { * nframes x natoms x dim_aparam. * natoms x dim_aparam. Then all frames are assumed to be provided with the *same aparam. - * @warning Natoms should not be zero when computing multiple frames. **/ template - void compute( + void compute_mixed_type( ENERGYVTYPE &ener, std::vector &force, std::vector &virial, + const int &nframes, const std::vector &coord, const std::vector &atype, const std::vector &box, - const int nghost, - const InputNlist &lmp_list, - const int &ago, const std::vector &fparam = std::vector(), const std::vector &aparam = std::vector()) { - unsigned int natoms = atype.size(); - unsigned int nframes = natoms > 0 ? coord.size() / natoms / 3 : 1; + unsigned int natoms = atype.size() / nframes; assert(nframes * natoms * 3 == coord.size()); if (!box.empty()) { assert(box.size() == nframes * 9); @@ -1205,84 +1340,31 @@ class DeepPot { VALUETYPE *force_ = &force[0]; VALUETYPE *virial_ = &virial[0]; std::vector fparam_, aparam_; - validate_fparam_aparam(nframes, (aparam_nall ? natoms : (natoms - nghost)), - fparam, aparam); + validate_fparam_aparam(nframes, natoms, fparam, aparam); tile_fparam_aparam(fparam_, nframes, dfparam, fparam); - tile_fparam_aparam(aparam_, nframes, - (aparam_nall ? natoms : (natoms - nghost)) * daparam, - aparam); + tile_fparam_aparam(aparam_, nframes, natoms * daparam, aparam); const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotComputeNList( - dp, nframes, natoms, coord_, atype_, box_, nghost, lmp_list.nl, ago, - fparam__, aparam__, ener_, force_, virial_, nullptr, nullptr); - DP_CHECK_OK(DP_DeepPotCheckOK, dp); - }; - // support spin - template - void compute_spin( - ENERGYVTYPE &ener, - std::vector &force, - std::vector &force_mag, - std::vector &virial, - const std::vector &coord, - const std::vector &spin, - const std::vector &atype, - const std::vector &box, - const int nghost, - const InputNlist &lmp_list, - const int &ago, - const std::vector &fparam = std::vector(), - const std::vector &aparam = std::vector()) { - unsigned int natoms = atype.size(); - unsigned int nframes = natoms > 0 ? coord.size() / natoms / 3 : 1; - assert(nframes * natoms * 3 == coord.size()); - if (!box.empty()) { - assert(box.size() == nframes * 9); - } - const VALUETYPE *coord_ = &coord[0]; - const VALUETYPE *spin_ = &spin[0]; - const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; - const int *atype_ = &atype[0]; - double *ener_ = _DP_Get_Energy_Pointer(ener, nframes); - force.resize(static_cast(nframes) * natoms * 3); - force_mag.resize(static_cast(nframes) * natoms * 3); - virial.resize(static_cast(nframes) * 9); - VALUETYPE *force_ = &force[0]; - VALUETYPE *force_mag_ = &force_mag[0]; - VALUETYPE *virial_ = &virial[0]; - std::vector fparam_, aparam_; - validate_fparam_aparam(nframes, (aparam_nall ? natoms : (natoms - nghost)), - fparam, aparam); - tile_fparam_aparam(fparam_, nframes, dfparam, fparam); - tile_fparam_aparam(aparam_, nframes, - (aparam_nall ? natoms : (natoms - nghost)) * daparam, - aparam); - const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; - const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotComputeNListSP(dp, nframes, natoms, coord_, spin_, - atype_, box_, nghost, lmp_list.nl, ago, - fparam__, aparam__, ener_, force_, - force_mag_, virial_, nullptr, nullptr); - DP_CHECK_OK(DP_DeepPotCheckOK, dp); + _DP_DeepPotComputeMixedType(dp, nframes, natoms, coord_, atype_, + box_, fparam__, aparam__, ener_, + force_, virial_, nullptr, nullptr); + DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); }; /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial - *by using this DP with the neighbor list. + *by using this DP with the mixed type. * @param[out] ener The system energy. * @param[out] force The force on each atom. * @param[out] virial The virial. * @param[out] atom_energy The atomic energy. * @param[out] atom_virial The atomic virial. + * @param[in] nframes The number of frames. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9 (PBC) or empty (no PBC). - * @param[in] nghost The number of ghost atoms. - * @param[in] nlist The neighbor list. - * @param[in] ago Update the internal neighbour list if ago is 0. * @param[in] fparam The frame parameter. The array can be of size : * nframes x dim_fparam. * dim_fparam. Then all frames are assumed to be provided with the same @@ -1291,25 +1373,21 @@ class DeepPot { * nframes x natoms x dim_aparam. * natoms x dim_aparam. Then all frames are assumed to be provided with the *same aparam. - * @warning Natoms should not be zero when computing multiple frames. **/ template - void compute( + void compute_mixed_type( ENERGYVTYPE &ener, std::vector &force, std::vector &virial, std::vector &atom_energy, std::vector &atom_virial, + const int &nframes, const std::vector &coord, const std::vector &atype, const std::vector &box, - const int nghost, - const InputNlist &lmp_list, - const int &ago, const std::vector &fparam = std::vector(), const std::vector &aparam = std::vector()) { - unsigned int natoms = atype.size(); - unsigned int nframes = natoms > 0 ? coord.size() / natoms / 3 : 1; + unsigned int natoms = atype.size() / nframes; assert(nframes * natoms * 3 == coord.size()); if (!box.empty()) { assert(box.size() == nframes * 9); @@ -1328,37 +1406,110 @@ class DeepPot { VALUETYPE *atomic_ener_ = &atom_energy[0]; VALUETYPE *atomic_virial_ = &atom_virial[0]; std::vector fparam_, aparam_; - validate_fparam_aparam(nframes, (aparam_nall ? natoms : (natoms - nghost)), - fparam, aparam); + validate_fparam_aparam(nframes, natoms, fparam, aparam); tile_fparam_aparam(fparam_, nframes, dfparam, fparam); - tile_fparam_aparam(aparam_, nframes, - (aparam_nall ? natoms : (natoms - nghost)) * daparam, - aparam); + tile_fparam_aparam(aparam_, nframes, natoms * daparam, aparam); const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotComputeNList(dp, nframes, natoms, coord_, atype_, - box_, nghost, lmp_list.nl, ago, fparam__, - aparam__, ener_, force_, virial_, - atomic_ener_, atomic_virial_); - DP_CHECK_OK(DP_DeepPotCheckOK, dp); + _DP_DeepPotComputeMixedType( + dp, nframes, natoms, coord_, atype_, box_, fparam__, aparam__, ener_, + force_, virial_, atomic_ener_, atomic_virial_); + DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); + }; + + private: + DP_DeepPot *dp; +}; + +class DeepSpin : public DeepBaseModel { + public: + /** + * @brief DP constructor without initialization. + **/ + DeepSpin() : dp(nullptr) {}; + ~DeepSpin() { + // the base destructor will be called + }; + /** + * @brief DP constructor with initialization. + * @param[in] model The name of the frozen model file. + * @param[in] gpu_rank The GPU rank. + * @param[in] file_content The content of the frozen model file. + **/ + DeepSpin(const std::string &model, + const int &gpu_rank = 0, + const std::string &file_content = "") + : dp(nullptr) { + try { + init(model, gpu_rank, file_content); + } catch (...) { + // Clean up and rethrow, as the destructor will not be called + if (dp) { + DP_DeleteDeepSpin(dp); + } + throw; + } + }; + /** + * @brief Initialize the DP. + * @param[in] model The name of the frozen model file. + * @param[in] gpu_rank The GPU rank. + * @param[in] file_content The content of the frozen model file. + **/ + void init(const std::string &model, + const int &gpu_rank = 0, + const std::string &file_content = "") { + if (dp) { + std::cerr << "WARNING: deepmd-kit should not be initialized twice, do " + "nothing at the second call of initializer" + << std::endl; + return; + } + dp = DP_NewDeepSpinWithParam2(model.c_str(), gpu_rank, file_content.c_str(), + file_content.size()); + DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); + dfparam = DP_DeepBaseModelGetDimFParam((DP_DeepBaseModel *)dp); + daparam = DP_DeepBaseModelGetDimAParam((DP_DeepBaseModel *)dp); + aparam_nall = DP_DeepBaseModelIsAParamNAll((DP_DeepBaseModel *)dp); + dpbase = (DP_DeepBaseModel *)dp; }; + // support spin + /** + * @brief Evaluate the energy, force, magnetic force and virial by using this + *DP with spin input. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9 (PBC) or empty (no PBC). + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @warning Natoms should not be zero when computing multiple frames. + **/ template void compute_spin( ENERGYVTYPE &ener, std::vector &force, std::vector &force_mag, std::vector &virial, - std::vector &atom_energy, - std::vector &atom_virial, const std::vector &coord, const std::vector &spin, const std::vector &atype, const std::vector &box, - const int nghost, - const InputNlist &lmp_list, - const int &ago, const std::vector &fparam = std::vector(), const std::vector &aparam = std::vector()) { unsigned int natoms = atype.size(); @@ -1375,37 +1526,35 @@ class DeepPot { force.resize(static_cast(nframes) * natoms * 3); force_mag.resize(static_cast(nframes) * natoms * 3); virial.resize(static_cast(nframes) * 9); - atom_energy.resize(static_cast(nframes) * natoms); - atom_virial.resize(static_cast(nframes) * natoms * 9); VALUETYPE *force_ = &force[0]; VALUETYPE *force_mag_ = &force_mag[0]; VALUETYPE *virial_ = &virial[0]; - VALUETYPE *atomic_ener_ = &atom_energy[0]; - VALUETYPE *atomic_virial_ = &atom_virial[0]; std::vector fparam_, aparam_; - validate_fparam_aparam(nframes, (aparam_nall ? natoms : (natoms - nghost)), - fparam, aparam); + validate_fparam_aparam(nframes, natoms, fparam, aparam); tile_fparam_aparam(fparam_, nframes, dfparam, fparam); - tile_fparam_aparam(aparam_, nframes, - (aparam_nall ? natoms : (natoms - nghost)) * daparam, - aparam); + tile_fparam_aparam(aparam_, nframes, natoms * daparam, aparam); const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotComputeNListSP( - dp, nframes, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, - ago, fparam__, aparam__, ener_, force_, force_mag_, virial_, - atomic_ener_, atomic_virial_); - DP_CHECK_OK(DP_DeepPotCheckOK, dp); + + _DP_DeepPotComputeSP(dp, nframes, natoms, coord_, spin_, atype_, + box_, fparam__, aparam__, ener_, force_, + force_mag_, virial_, nullptr, nullptr); + DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); }; + /** - * @brief Evaluate the energy, force and virial by using this DP with the - *mixed type. + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using this DP with spin input. * @param[out] ener The system energy. * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. * @param[out] virial The virial. - * @param[in] nframes The number of frames. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. * @param[in] coord The coordinates of atoms. The array should be of size *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. * @param[in] atype The atom types. The list should contain natoms ints. * @param[in] box The cell of the region. The array should be of size nframes *x 9 (PBC) or empty (no PBC). @@ -1417,31 +1566,44 @@ class DeepPot { * nframes x natoms x dim_aparam. * natoms x dim_aparam. Then all frames are assumed to be provided with the *same aparam. + * @warning Natoms should not be zero when computing multiple frames. **/ template - void compute_mixed_type( + void compute_spin( ENERGYVTYPE &ener, std::vector &force, + std::vector &force_mag, std::vector &virial, - const int &nframes, + std::vector &atom_energy, + std::vector &atom_virial, const std::vector &coord, + const std::vector &spin, const std::vector &atype, const std::vector &box, const std::vector &fparam = std::vector(), const std::vector &aparam = std::vector()) { - unsigned int natoms = atype.size() / nframes; + unsigned int natoms = atype.size(); + unsigned int nframes = natoms > 0 ? coord.size() / natoms / 3 : 1; assert(nframes * natoms * 3 == coord.size()); if (!box.empty()) { assert(box.size() == nframes * 9); } const VALUETYPE *coord_ = &coord[0]; + const VALUETYPE *spin_ = &spin[0]; const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; const int *atype_ = &atype[0]; + double *ener_ = _DP_Get_Energy_Pointer(ener, nframes); force.resize(static_cast(nframes) * natoms * 3); + force_mag.resize(static_cast(nframes) * natoms * 3); virial.resize(static_cast(nframes) * 9); + atom_energy.resize(static_cast(nframes) * natoms); + atom_virial.resize(static_cast(nframes) * natoms * 9); VALUETYPE *force_ = &force[0]; + VALUETYPE *force_mag_ = &force_mag[0]; VALUETYPE *virial_ = &virial[0]; + VALUETYPE *atomic_ener_ = &atom_energy[0]; + VALUETYPE *atomic_virial_ = &atom_virial[0]; std::vector fparam_, aparam_; validate_fparam_aparam(nframes, natoms, fparam, aparam); tile_fparam_aparam(fparam_, nframes, dfparam, fparam); @@ -1449,124 +1611,161 @@ class DeepPot { const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotComputeMixedType(dp, nframes, natoms, coord_, atype_, - box_, fparam__, aparam__, ener_, - force_, virial_, nullptr, nullptr); - DP_CHECK_OK(DP_DeepPotCheckOK, dp); + _DP_DeepPotComputeSP( + dp, nframes, natoms, coord_, spin_, atype_, box_, fparam__, aparam__, + ener_, force_, force_mag_, virial_, atomic_ener_, atomic_virial_); + DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); }; - /** - * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial - *by using this DP with the mixed type. - * @param[out] ener The system energy. - * @param[out] force The force on each atom. - * @param[out] virial The virial. - * @param[out] atom_energy The atomic energy. - * @param[out] atom_virial The atomic virial. - * @param[in] nframes The number of frames. - * @param[in] coord The coordinates of atoms. The array should be of size - *nframes x natoms x 3. - * @param[in] atype The atom types. The list should contain natoms ints. - * @param[in] box The cell of the region. The array should be of size nframes - *x 9 (PBC) or empty (no PBC). - * @param[in] fparam The frame parameter. The array can be of size : - * nframes x dim_fparam. - * dim_fparam. Then all frames are assumed to be provided with the same - *fparam. - * @param[in] aparam The atomic parameter The array can be of size : - * nframes x natoms x dim_aparam. - * natoms x dim_aparam. Then all frames are assumed to be provided with the - *same aparam. - **/ + + // support spin template - void compute_mixed_type( + void compute_spin( ENERGYVTYPE &ener, std::vector &force, + std::vector &force_mag, std::vector &virial, - std::vector &atom_energy, - std::vector &atom_virial, - const int &nframes, const std::vector &coord, + const std::vector &spin, const std::vector &atype, const std::vector &box, + const int nghost, + const InputNlist &lmp_list, + const int &ago, const std::vector &fparam = std::vector(), const std::vector &aparam = std::vector()) { - unsigned int natoms = atype.size() / nframes; + unsigned int natoms = atype.size(); + unsigned int nframes = natoms > 0 ? coord.size() / natoms / 3 : 1; assert(nframes * natoms * 3 == coord.size()); if (!box.empty()) { assert(box.size() == nframes * 9); } const VALUETYPE *coord_ = &coord[0]; + const VALUETYPE *spin_ = &spin[0]; const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; const int *atype_ = &atype[0]; - double *ener_ = _DP_Get_Energy_Pointer(ener, nframes); force.resize(static_cast(nframes) * natoms * 3); + force_mag.resize(static_cast(nframes) * natoms * 3); virial.resize(static_cast(nframes) * 9); - atom_energy.resize(static_cast(nframes) * natoms); - atom_virial.resize(static_cast(nframes) * natoms * 9); VALUETYPE *force_ = &force[0]; + VALUETYPE *force_mag_ = &force_mag[0]; VALUETYPE *virial_ = &virial[0]; - VALUETYPE *atomic_ener_ = &atom_energy[0]; - VALUETYPE *atomic_virial_ = &atom_virial[0]; std::vector fparam_, aparam_; - validate_fparam_aparam(nframes, natoms, fparam, aparam); + validate_fparam_aparam(nframes, (aparam_nall ? natoms : (natoms - nghost)), + fparam, aparam); tile_fparam_aparam(fparam_, nframes, dfparam, fparam); - tile_fparam_aparam(aparam_, nframes, natoms * daparam, aparam); + tile_fparam_aparam(aparam_, nframes, + (aparam_nall ? natoms : (natoms - nghost)) * daparam, + aparam); const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - - _DP_DeepPotComputeMixedType( - dp, nframes, natoms, coord_, atype_, box_, fparam__, aparam__, ener_, - force_, virial_, atomic_ener_, atomic_virial_); - DP_CHECK_OK(DP_DeepPotCheckOK, dp); + _DP_DeepPotComputeNListSP(dp, nframes, natoms, coord_, spin_, + atype_, box_, nghost, lmp_list.nl, ago, + fparam__, aparam__, ener_, force_, + force_mag_, virial_, nullptr, nullptr); + DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); + }; + + // support spin + template + void compute_spin( + ENERGYVTYPE &ener, + std::vector &force, + std::vector &force_mag, + std::vector &virial, + std::vector &atom_energy, + std::vector &atom_virial, + const std::vector &coord, + const std::vector &spin, + const std::vector &atype, + const std::vector &box, + const int nghost, + const InputNlist &lmp_list, + const int &ago, + const std::vector &fparam = std::vector(), + const std::vector &aparam = std::vector()) { + unsigned int natoms = atype.size(); + unsigned int nframes = natoms > 0 ? coord.size() / natoms / 3 : 1; + assert(nframes * natoms * 3 == coord.size()); + if (!box.empty()) { + assert(box.size() == nframes * 9); + } + const VALUETYPE *coord_ = &coord[0]; + const VALUETYPE *spin_ = &spin[0]; + const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; + const int *atype_ = &atype[0]; + double *ener_ = _DP_Get_Energy_Pointer(ener, nframes); + force.resize(static_cast(nframes) * natoms * 3); + force_mag.resize(static_cast(nframes) * natoms * 3); + virial.resize(static_cast(nframes) * 9); + atom_energy.resize(static_cast(nframes) * natoms); + atom_virial.resize(static_cast(nframes) * natoms * 9); + VALUETYPE *force_ = &force[0]; + VALUETYPE *force_mag_ = &force_mag[0]; + VALUETYPE *virial_ = &virial[0]; + VALUETYPE *atomic_ener_ = &atom_energy[0]; + VALUETYPE *atomic_virial_ = &atom_virial[0]; + std::vector fparam_, aparam_; + validate_fparam_aparam(nframes, (aparam_nall ? natoms : (natoms - nghost)), + fparam, aparam); + tile_fparam_aparam(fparam_, nframes, dfparam, fparam); + tile_fparam_aparam(aparam_, nframes, + (aparam_nall ? natoms : (natoms - nghost)) * daparam, + aparam); + const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; + const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; + _DP_DeepPotComputeNListSP( + dp, nframes, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, + ago, fparam__, aparam__, ener_, force_, force_mag_, virial_, + atomic_ener_, atomic_virial_); + DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); }; + + private: + DP_DeepSpin *dp; +}; + +/** + * @brief Deep Potential base model deviation. + **/ +class DeepBaseModelDevi { + public: + /** + * @brief DP model deviation constructor without initialization. + **/ + DeepBaseModelDevi() : dpbase(nullptr) {}; + ~DeepBaseModelDevi() { DP_DeleteDeepBaseModelDevi(dpbase); }; + /** * @brief Get the cutoff radius. * @return The cutoff radius. **/ double cutoff() const { - assert(dp); - return DP_DeepPotGetCutoff(dp); + assert(dpbase); + return DP_DeepBaseModelDeviGetCutoff(dpbase); }; /** * @brief Get the number of types. * @return The number of types. **/ int numb_types() const { - assert(dp); - return DP_DeepPotGetNumbTypes(dp); + assert(dpbase); + return DP_DeepBaseModelDeviGetNumbTypes(dpbase); }; /** * @brief Get the number of types with spin. * @return The number of types with spin. **/ int numb_types_spin() const { - assert(dp); - return DP_DeepPotGetNumbTypesSpin(dp); - }; - /** - * @brief Get the type map (element name of the atom types) of this model. - * @param[out] type_map The type map of this model. - **/ - void get_type_map(std::string &type_map) { - const char *type_map_c = DP_DeepPotGetTypeMap(dp); - type_map.assign(type_map_c); - DP_DeleteChar(type_map_c); + assert(dpbase); + return DP_DeepBaseModelDeviGetNumbTypesSpin(dpbase); }; - /** - * @brief Print the summary of DeePMD-kit, including the version and the build - * information. - * @param[in] pre The prefix to each line. - */ - void print_summary(const std::string &pre) const { - DP_PrintSummary(pre.c_str()); - } /** * @brief Get the dimension of the frame parameter. * @return The dimension of the frame parameter. **/ int dim_fparam() const { - assert(dp); + assert(dpbase); return dfparam; } /** @@ -1574,12 +1773,128 @@ class DeepPot { * @return The dimension of the atomic parameter. **/ int dim_aparam() const { - assert(dp); + assert(dpbase); return daparam; } + /** + * @brief Compute the average of vectors. + * @param[out] avg The average of vectors. + * @param[in] xx The vectors of all models. + **/ + template + void compute_avg(std::vector &avg, + const std::vector> &xx) { + assert(xx.size() == numb_models); + if (numb_models == 0) { + return; + } - private: - DP_DeepPot *dp; + avg.resize(xx[0].size()); + fill(avg.begin(), avg.end(), VALUETYPE(0.)); + + for (unsigned ii = 0; ii < numb_models; ++ii) { + for (unsigned jj = 0; jj < avg.size(); ++jj) { + avg[jj] += xx[ii][jj]; + } + } + + for (unsigned jj = 0; jj < avg.size(); ++jj) { + avg[jj] /= VALUETYPE(numb_models); + } + }; + /** + * @brief Compute the standard deviation of vectors. + * @param[out] std The standard deviation of vectors. + * @param[in] avg The average of vectors. + * @param[in] xx The vectors of all models. + * @param[in] stride The stride to compute the deviation. + **/ + template + void compute_std(std::vector &std, + const std::vector &avg, + const std::vector> &xx, + const int &stride) { + assert(xx.size() == numb_models); + if (numb_models == 0) { + return; + } + + unsigned ndof = avg.size(); + unsigned nloc = ndof / stride; + assert(nloc * stride == ndof); + + std.resize(nloc); + fill(std.begin(), std.end(), VALUETYPE(0.)); + + for (unsigned ii = 0; ii < numb_models; ++ii) { + for (unsigned jj = 0; jj < nloc; ++jj) { + const VALUETYPE *tmp_f = &(xx[ii][static_cast(jj) * stride]); + const VALUETYPE *tmp_avg = &(avg[static_cast(jj) * stride]); + for (unsigned dd = 0; dd < stride; ++dd) { + VALUETYPE vdiff = tmp_f[dd] - tmp_avg[dd]; + std[jj] += vdiff * vdiff; + } + } + } + + for (unsigned jj = 0; jj < nloc; ++jj) { + std[jj] = sqrt(std[jj] / VALUETYPE(numb_models)); + } + }; + /** + * @brief Compute the relative standard deviation of vectors. + * @param[out] std The standard deviation of vectors. + * @param[in] avg The average of vectors. + * @param[in] eps The level parameter for computing the deviation. + * @param[in] stride The stride to compute the deviation. + **/ + template + void compute_relative_std(std::vector &std, + const std::vector &avg, + const VALUETYPE eps, + const int &stride) { + unsigned ndof = avg.size(); + unsigned nloc = std.size(); + assert(nloc * stride == ndof); + + for (unsigned ii = 0; ii < nloc; ++ii) { + const VALUETYPE *tmp_avg = &(avg[static_cast(ii) * stride]); + VALUETYPE f_norm = 0.0; + for (unsigned dd = 0; dd < stride; ++dd) { + f_norm += tmp_avg[dd] * tmp_avg[dd]; + } + f_norm = sqrt(f_norm); + std[ii] /= f_norm + eps; + } + }; + /** + * @brief Compute the standard deviation of forces. + * @param[out] std The standard deviation of forces. + * @param[in] avg The average of forces. + * @param[in] xx The vectors of all forces. + **/ + template + void compute_std_f(std::vector &std, + const std::vector &avg, + const std::vector> &xx) { + compute_std(std, avg, xx, 3); + }; + /** + * @brief Compute the relative standard deviation of forces. + * @param[out] std The relative standard deviation of forces. + * @param[in] avg The relative average of forces. + * @param[in] eps The level parameter for computing the deviation. + **/ + template + void compute_relative_std_f(std::vector &std, + const std::vector &avg, + const VALUETYPE eps) { + compute_relative_std(std, avg, eps, 3); + }; + + protected: + DP_DeepBaseModelDevi *dpbase; + int numb_models; int dfparam; int daparam; bool aparam_nall; @@ -1622,13 +1937,15 @@ class DeepPot { /** * @brief Deep Potential model deviation. **/ -class DeepPotModelDevi { +class DeepPotModelDevi : public DeepBaseModelDevi { public: /** * @brief DP model deviation constructor without initialization. **/ DeepPotModelDevi() : dp(nullptr) {}; - ~DeepPotModelDevi() { DP_DeleteDeepPotModelDevi(dp); }; + ~DeepPotModelDevi() { + // the base destructor will be called + }; /** * @brief DP model deviation constructor with initialization. * @param[in] models The names of the frozen model file. @@ -1678,11 +1995,12 @@ class DeepPotModelDevi { dp = DP_NewDeepPotModelDeviWithParam( cstrings.data(), cstrings.size(), gpu_rank, c_file_contents.data(), c_file_contents.size(), size_file_contents.data()); - DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp); + DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); numb_models = models.size(); - dfparam = DP_DeepPotModelDeviGetDimFParam(dp); - daparam = DP_DeepPotModelDeviGetDimAParam(dp); - aparam_nall = DP_DeepPotModelDeviIsAParamNAll(dp); + dfparam = DP_DeepBaseModelDeviGetDimFParam((DP_DeepBaseModelDevi *)dp); + daparam = DP_DeepBaseModelDeviGetDimAParam((DP_DeepBaseModelDevi *)dp); + aparam_nall = DP_DeepBaseModelDeviIsAParamNAll((DP_DeepBaseModelDevi *)dp); + dpbase = (DP_DeepBaseModelDevi *)dp; }; /** @@ -1744,7 +2062,7 @@ class DeepPotModelDevi { _DP_DeepPotModelDeviCompute(dp, natoms, coord_, atype_, box_, fparam__, aparam__, ener_, force_, virial_, nullptr, nullptr); - DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp); + DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); // reshape ener.resize(numb_models); @@ -1829,7 +2147,7 @@ class DeepPotModelDevi { _DP_DeepPotModelDeviCompute( dp, natoms, coord_, atype_, box_, fparam__, aparam__, ener_, force_, virial_, atomic_ener_, atomic_virial_); - DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp); + DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); // reshape ener.resize(numb_models); @@ -1926,7 +2244,7 @@ class DeepPotModelDevi { _DP_DeepPotModelDeviComputeNList( dp, natoms, coord_, atype_, box_, nghost, lmp_list.nl, ago, fparam__, aparam__, ener_, force_, virial_, nullptr, nullptr); - DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp); + DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); // reshape ener.resize(numb_models); @@ -1994,7 +2312,7 @@ class DeepPotModelDevi { dp, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, ago, fparam__, aparam__, ener_, force_, force_mag_, virial_, nullptr, nullptr); - DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp); + DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); // reshape ener.resize(numb_models); force.resize(numb_models); @@ -2092,7 +2410,7 @@ class DeepPotModelDevi { _DP_DeepPotModelDeviComputeNList( dp, natoms, coord_, atype_, box_, nghost, lmp_list.nl, ago, fparam__, aparam__, ener_, force_, virial_, atomic_ener_, atomic_virial_); - DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp); + DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); // reshape ener.resize(numb_models); @@ -2177,7 +2495,7 @@ class DeepPotModelDevi { dp, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, ago, fparam__, aparam__, ener_, force_, force_mag_, virial_, atomic_ener_, atomic_virial_); - DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp); + DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); // reshape ener.resize(numb_models); force.resize(numb_models); @@ -2209,202 +2527,241 @@ class DeepPotModelDevi { } } }; + + private: + DP_DeepPotModelDevi *dp; +}; + +class DeepSpinModelDevi : public DeepBaseModelDevi { + public: /** - * @brief Get the cutoff radius. - * @return The cutoff radius. - **/ - double cutoff() const { - assert(dp); - return DP_DeepPotModelDeviGetCutoff(dp); - }; - /** - * @brief Get the number of types. - * @return The number of types. + * @brief DP model deviation constructor without initialization. **/ - int numb_types() const { - assert(dp); - return DP_DeepPotModelDeviGetNumbTypes(dp); + DeepSpinModelDevi() : dp(nullptr) {}; + ~DeepSpinModelDevi() { + // the base destructor will be called }; /** - * @brief Get the number of types with spin. - * @return The number of types with spin. + * @brief DP model deviation constructor with initialization. + * @param[in] models The names of the frozen model file. **/ - int numb_types_spin() const { - assert(dp); - return DP_DeepPotModelDeviGetNumbTypesSpin(dp); + DeepSpinModelDevi(const std::vector &models) : dp(nullptr) { + try { + init(models); + } catch (...) { + // Clean up and rethrow, as the destructor will not be called + if (dp) { + DP_DeleteDeepSpinModelDevi(dp); + } + throw; + } }; /** - * @brief Get the dimension of the frame parameter. - * @return The dimension of the frame parameter. - **/ - int dim_fparam() const { - assert(dp); - return dfparam; - } - /** - * @brief Get the dimension of the atomic parameter. - * @return The dimension of the atomic parameter. + * @brief Initialize the DP model deviation. + * @param[in] model The name of the frozen model file. + * @param[in] gpu_rank The GPU rank. + * @param[in] file_content The content of the frozen model file. **/ - int dim_aparam() const { - assert(dp); - return daparam; - } - /** - * @brief Compute the average of vectors. - * @param[out] avg The average of vectors. - * @param[in] xx The vectors of all models. - **/ - template - void compute_avg(std::vector &avg, - const std::vector> &xx) { - assert(xx.size() == numb_models); - if (numb_models == 0) { + void init(const std::vector &models, + const int &gpu_rank = 0, + const std::vector &file_content = + std::vector()) { + if (dp) { + std::cerr << "WARNING: deepmd-kit should not be initialized twice, do " + "nothing at the second call of initializer" + << std::endl; return; } - - avg.resize(xx[0].size()); - fill(avg.begin(), avg.end(), VALUETYPE(0.)); - - for (unsigned ii = 0; ii < numb_models; ++ii) { - for (unsigned jj = 0; jj < avg.size(); ++jj) { - avg[jj] += xx[ii][jj]; - } + std::vector cstrings; + cstrings.reserve(models.size()); + for (std::string const &str : models) { + cstrings.push_back(str.data()); } - for (unsigned jj = 0; jj < avg.size(); ++jj) { - avg[jj] /= VALUETYPE(numb_models); + std::vector c_file_contents; + std::vector size_file_contents; + c_file_contents.reserve(file_content.size()); + size_file_contents.reserve(file_content.size()); + for (std::string const &str : file_content) { + c_file_contents.push_back(str.data()); + size_file_contents.push_back(str.size()); } + + dp = DP_NewDeepSpinModelDeviWithParam( + cstrings.data(), cstrings.size(), gpu_rank, c_file_contents.data(), + c_file_contents.size(), size_file_contents.data()); + DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); + numb_models = models.size(); + dfparam = DP_DeepBaseModelDeviGetDimFParam((DP_DeepBaseModelDevi *)dp); + daparam = DP_DeepBaseModelDeviGetDimAParam((DP_DeepBaseModelDevi *)dp); + aparam_nall = DP_DeepBaseModelDeviIsAParamNAll((DP_DeepBaseModelDevi *)dp); + dpbase = (DP_DeepBaseModelDevi *)dp; }; - /** - * @brief Compute the standard deviation of vectors. - * @param[out] std The standard deviation of vectors. - * @param[in] avg The average of vectors. - * @param[in] xx The vectors of all models. - * @param[in] stride The stride to compute the deviation. - **/ + // support spin template - void compute_std(std::vector &std, - const std::vector &avg, - const std::vector> &xx, - const int &stride) { - assert(xx.size() == numb_models); - if (numb_models == 0) { - return; + void compute_spin( + std::vector &ener, + std::vector> &force, + std::vector> &force_mag, + std::vector> &virial, + const std::vector &coord, + const std::vector &spin, + const std::vector &atype, + const std::vector &box, + const int nghost, + const InputNlist &lmp_list, + const int &ago, + const std::vector &fparam = std::vector(), + const std::vector &aparam = std::vector()) { + unsigned int natoms = atype.size(); + unsigned int nframes = 1; + assert(natoms * 3 == coord.size()); + if (!box.empty()) { + assert(box.size() == 9); } - - unsigned ndof = avg.size(); - unsigned nloc = ndof / stride; - assert(nloc * stride == ndof); - - std.resize(nloc); - fill(std.begin(), std.end(), VALUETYPE(0.)); - - for (unsigned ii = 0; ii < numb_models; ++ii) { - for (unsigned jj = 0; jj < nloc; ++jj) { - const VALUETYPE *tmp_f = &(xx[ii][static_cast(jj) * stride]); - const VALUETYPE *tmp_avg = &(avg[static_cast(jj) * stride]); - for (unsigned dd = 0; dd < stride; ++dd) { - VALUETYPE vdiff = tmp_f[dd] - tmp_avg[dd]; - std[jj] += vdiff * vdiff; - } + const VALUETYPE *coord_ = &coord[0]; + const VALUETYPE *spin_ = &spin[0]; + const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; + const int *atype_ = &atype[0]; + // memory will be continous for std::vector but not std::vector + std::vector energy_flat(numb_models); + std::vector force_flat(static_cast(numb_models) * + natoms * 3); + std::vector force_mag_flat(static_cast(numb_models) * + natoms * 3); + std::vector virial_flat(numb_models * 9); + double *ener_ = &energy_flat[0]; + VALUETYPE *force_ = &force_flat[0]; + VALUETYPE *force_mag_ = &force_mag_flat[0]; + VALUETYPE *virial_ = &virial_flat[0]; + std::vector fparam_, aparam_; + validate_fparam_aparam(nframes, (aparam_nall ? natoms : (natoms - nghost)), + fparam, aparam); + tile_fparam_aparam(fparam_, nframes, dfparam, fparam); + tile_fparam_aparam(aparam_, nframes, + (aparam_nall ? natoms : (natoms - nghost)) * daparam, + aparam); + const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; + const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; + _DP_DeepPotModelDeviComputeNListSP( + dp, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, ago, + fparam__, aparam__, ener_, force_, force_mag_, virial_, nullptr, + nullptr); + DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); + // reshape + ener.resize(numb_models); + force.resize(numb_models); + force_mag.resize(numb_models); + virial.resize(numb_models); + for (int i = 0; i < numb_models; i++) { + ener[i] = energy_flat[i]; + force[i].resize(static_cast(natoms) * 3); + force_mag[i].resize(static_cast(natoms) * 3); + virial[i].resize(9); + for (int j = 0; j < natoms * 3; j++) { + force[i][j] = force_flat[i * natoms * 3 + j]; } - } - - for (unsigned jj = 0; jj < nloc; ++jj) { - std[jj] = sqrt(std[jj] / VALUETYPE(numb_models)); - } - }; - /** - * @brief Compute the relative standard deviation of vectors. - * @param[out] std The standard deviation of vectors. - * @param[in] avg The average of vectors. - * @param[in] eps The level parameter for computing the deviation. - * @param[in] stride The stride to compute the deviation. - **/ - template - void compute_relative_std(std::vector &std, - const std::vector &avg, - const VALUETYPE eps, - const int &stride) { - unsigned ndof = avg.size(); - unsigned nloc = std.size(); - assert(nloc * stride == ndof); - - for (unsigned ii = 0; ii < nloc; ++ii) { - const VALUETYPE *tmp_avg = &(avg[static_cast(ii) * stride]); - VALUETYPE f_norm = 0.0; - for (unsigned dd = 0; dd < stride; ++dd) { - f_norm += tmp_avg[dd] * tmp_avg[dd]; + for (int j = 0; j < natoms * 3; j++) { + force_mag[i][j] = force_mag_flat[i * natoms * 3 + j]; + } + for (int j = 0; j < 9; j++) { + virial[i][j] = virial_flat[i * 9 + j]; } - f_norm = sqrt(f_norm); - std[ii] /= f_norm + eps; } }; - /** - * @brief Compute the standard deviation of forces. - * @param[out] std The standard deviation of forces. - * @param[in] avg The average of forces. - * @param[in] xx The vectors of all forces. - **/ - template - void compute_std_f(std::vector &std, - const std::vector &avg, - const std::vector> &xx) { - compute_std(std, avg, xx, 3); - }; - /** - * @brief Compute the relative standard deviation of forces. - * @param[out] std The relative standard deviation of forces. - * @param[in] avg The relative average of forces. - * @param[in] eps The level parameter for computing the deviation. - **/ - template - void compute_relative_std_f(std::vector &std, - const std::vector &avg, - const VALUETYPE eps) { - compute_relative_std(std, avg, eps, 3); - }; - private: - DP_DeepPotModelDevi *dp; - int numb_models; - int dfparam; - int daparam; - bool aparam_nall; + // support spin template - void validate_fparam_aparam(const int &nframes, - const int &nloc, - const std::vector &fparam, - const std::vector &aparam) const { - if (fparam.size() != dfparam && - fparam.size() != static_cast(nframes) * dfparam) { - throw deepmd::hpp::deepmd_exception( - "the dim of frame parameter provided is not consistent with what the " - "model uses"); - } - - if (aparam.size() != static_cast(daparam) * nloc && - aparam.size() != static_cast(nframes) * daparam * nloc) { - throw deepmd::hpp::deepmd_exception( - "the dim of atom parameter provided is not consistent with what the " - "model uses"); + void compute_spin( + std::vector &ener, + std::vector> &force, + std::vector> &force_mag, + std::vector> &virial, + std::vector> &atom_energy, + std::vector> &atom_virial, + const std::vector &coord, + const std::vector &spin, + const std::vector &atype, + const std::vector &box, + const int nghost, + const InputNlist &lmp_list, + const int &ago, + const std::vector &fparam = std::vector(), + const std::vector &aparam = std::vector()) { + unsigned int natoms = atype.size(); + unsigned int nframes = 1; + assert(natoms * 3 == coord.size()); + if (!box.empty()) { + assert(box.size() == 9); } - } - template - void tile_fparam_aparam(std::vector &out_param, - const int &nframes, - const int &dparam, - const std::vector ¶m) const { - if (param.size() == dparam) { - out_param.resize(static_cast(nframes) * dparam); - for (int ii = 0; ii < nframes; ++ii) { - std::copy(param.begin(), param.end(), - out_param.begin() + static_cast(ii) * dparam); + const VALUETYPE *coord_ = &coord[0]; + const VALUETYPE *spin_ = &spin[0]; + const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; + const int *atype_ = &atype[0]; + std::vector energy_flat(numb_models); + std::vector force_flat(static_cast(numb_models) * + natoms * 3); + std::vector force_mag_flat(static_cast(numb_models) * + natoms * 3); + std::vector virial_flat(numb_models * 9); + std::vector atom_energy_flat(static_cast(numb_models) * + natoms); + std::vector atom_virial_flat(static_cast(numb_models) * + natoms * 9); + double *ener_ = &energy_flat[0]; + VALUETYPE *force_ = &force_flat[0]; + VALUETYPE *force_mag_ = &force_mag_flat[0]; + VALUETYPE *virial_ = &virial_flat[0]; + VALUETYPE *atomic_ener_ = &atom_energy_flat[0]; + VALUETYPE *atomic_virial_ = &atom_virial_flat[0]; + std::vector fparam_, aparam_; + validate_fparam_aparam(nframes, (aparam_nall ? natoms : (natoms - nghost)), + fparam, aparam); + tile_fparam_aparam(fparam_, nframes, dfparam, fparam); + tile_fparam_aparam(aparam_, nframes, + (aparam_nall ? natoms : (natoms - nghost)) * daparam, + aparam); + const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; + const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; + _DP_DeepPotModelDeviComputeNListSP( + dp, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, ago, + fparam__, aparam__, ener_, force_, force_mag_, virial_, atomic_ener_, + atomic_virial_); + DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); + // reshape + ener.resize(numb_models); + force.resize(numb_models); + force_mag.resize(numb_models); + virial.resize(numb_models); + atom_energy.resize(numb_models); + atom_virial.resize(numb_models); + for (int i = 0; i < numb_models; i++) { + ener[i] = energy_flat[i]; + force[i].resize(static_cast(natoms) * 3); + force_mag[i].resize(static_cast(natoms) * 3); + virial[i].resize(9); + atom_energy[i].resize(natoms); + atom_virial[i].resize(static_cast(natoms) * 9); + for (int j = 0; j < natoms * 3; j++) { + force[i][j] = force_flat[i * natoms * 3 + j]; + } + for (int j = 0; j < natoms * 3; j++) { + force_mag[i][j] = force_mag_flat[i * natoms * 3 + j]; + } + for (int j = 0; j < 9; j++) { + virial[i][j] = virial_flat[i * 9 + j]; + } + for (int j = 0; j < natoms; j++) { + atom_energy[i][j] = atom_energy_flat[i * natoms + j]; + } + for (int j = 0; j < natoms * 9; j++) { + atom_virial[i][j] = atom_virial_flat[i * natoms * 9 + j]; } - } else if (param.size() == static_cast(nframes) * dparam) { - out_param = param; } - } + }; + + private: + DP_DeepSpinModelDevi *dp; }; /** diff --git a/source/api_c/src/c_api.cc b/source/api_c/src/c_api.cc index 992fb8404a..fe8873d18b 100644 --- a/source/api_c/src/c_api.cc +++ b/source/api_c/src/c_api.cc @@ -45,13 +45,28 @@ DP_Nlist* DP_NewNlist_comm(int inum_, void DP_NlistSetMask(DP_Nlist* nl, int mask) { nl->nl.set_mask(mask); } void DP_DeleteNlist(DP_Nlist* nl) { delete nl; } -DP_DeepPot::DP_DeepPot() {} -DP_DeepPot::DP_DeepPot(deepmd::DeepPot& dp) : dp(dp) { - dfparam = dp.dim_fparam(); - daparam = dp.dim_aparam(); - aparam_nall = dp.is_aparam_nall(); -} +// DP Base Model +DP_DeepBaseModel::DP_DeepBaseModel() {} +DP_DeepBaseModel::DP_DeepBaseModel(deepmd::DeepBaseModel& dpbase) + : dpbase(dpbase) { + dfparam = dpbase.dim_fparam(); + daparam = dpbase.dim_aparam(); + aparam_nall = dpbase.is_aparam_nall(); +} +void DP_DeleteDeepBaseModel(DP_DeepBaseModel* dpbase) { delete dpbase; } + +// DP Base Model Devi +DP_DeepBaseModelDevi::DP_DeepBaseModelDevi() {} +DP_DeepBaseModelDevi::DP_DeepBaseModelDevi(deepmd::DeepBaseModelDevi& dpbase) + : dpbase(dpbase) { + dfparam = dpbase.dim_fparam(); + daparam = dpbase.dim_aparam(); + aparam_nall = dpbase.is_aparam_nall(); +} +void DP_DeleteDeepBaseModelDevi(DP_DeepBaseModelDevi* dp) { delete dp; } +DP_DeepPot::DP_DeepPot() {} +DP_DeepPot::DP_DeepPot(deepmd::DeepPot& dp) : DP_DeepBaseModel(dp), dp(dp) {} DP_DeepPot* DP_NewDeepPot(const char* c_model) { std::string model(c_model); DP_NEW_OK(DP_DeepPot, deepmd::DeepPot dp(model); @@ -80,16 +95,11 @@ DP_DeepPot* DP_NewDeepPotWithParam2(const char* c_model, DP_NEW_OK(DP_DeepPot, deepmd::DeepPot dp(model, gpu_rank, file_content); DP_DeepPot* new_dp = new DP_DeepPot(dp); return new_dp;) } - void DP_DeleteDeepPot(DP_DeepPot* dp) { delete dp; } DP_DeepPotModelDevi::DP_DeepPotModelDevi() {} DP_DeepPotModelDevi::DP_DeepPotModelDevi(deepmd::DeepPotModelDevi& dp) - : dp(dp) { - dfparam = dp.dim_fparam(); - daparam = dp.dim_aparam(); - aparam_nall = dp.is_aparam_nall(); -} + : DP_DeepBaseModelDevi(dp), dp(dp) {} DP_DeepPotModelDevi* DP_NewDeepPotModelDevi(const char** c_models, int n_models) { @@ -121,6 +131,59 @@ DP_DeepPotModelDevi* DP_NewDeepPotModelDeviWithParam( void DP_DeleteDeepPotModelDevi(DP_DeepPotModelDevi* dp) { delete dp; } +DP_DeepSpin::DP_DeepSpin() {} +DP_DeepSpin::DP_DeepSpin(deepmd::DeepSpin& dp) : DP_DeepBaseModel(dp), dp(dp) {} +DP_DeepSpin* DP_NewDeepSpin(const char* c_model) { + std::string model(c_model); + DP_NEW_OK(DP_DeepSpin, deepmd::DeepSpin dp(model); + DP_DeepSpin* new_dp = new DP_DeepSpin(dp); return new_dp;) +} +DP_DeepSpin* DP_NewDeepSpinWithParam2(const char* c_model, + const int gpu_rank, + const char* c_file_content, + const int size_file_content) { + std::string model(c_model); + std::string file_content(c_file_content, c_file_content + size_file_content); + DP_NEW_OK(DP_DeepSpin, deepmd::DeepSpin dp(model, gpu_rank, file_content); + DP_DeepSpin* new_dp = new DP_DeepSpin(dp); return new_dp;) +} + +void DP_DeleteDeepSpin(DP_DeepSpin* dp) { delete dp; } + +DP_DeepSpinModelDevi::DP_DeepSpinModelDevi() {} +DP_DeepSpinModelDevi::DP_DeepSpinModelDevi(deepmd::DeepSpinModelDevi& dp) + : DP_DeepBaseModelDevi(dp), dp(dp) {} + +DP_DeepSpinModelDevi* DP_NewDeepSpinModelDevi(const char** c_models, + int n_models) { + std::vector model(c_models, c_models + n_models); + DP_NEW_OK(DP_DeepSpinModelDevi, deepmd::DeepSpinModelDevi dp(model); + DP_DeepSpinModelDevi* new_dp = new DP_DeepSpinModelDevi(dp); + return new_dp;) +} + +DP_DeepSpinModelDevi* DP_NewDeepSpinModelDeviWithParam( + const char** c_models, + const int n_models, + const int gpu_rank, + const char** c_file_contents, + const int n_file_contents, + const int* size_file_contents) { + std::vector model(c_models, c_models + n_models); + std::vector file_content; + file_content.reserve(n_file_contents); + for (int ii = 0; ii < n_file_contents; ++ii) { + file_content.push_back(std::string( + c_file_contents[ii], c_file_contents[ii] + size_file_contents[ii])); + } + DP_NEW_OK(DP_DeepSpinModelDevi, + deepmd::DeepSpinModelDevi dp(model, gpu_rank, file_content); + DP_DeepSpinModelDevi* new_dp = new DP_DeepSpinModelDevi(dp); + return new_dp;) +} + +void DP_DeleteDeepSpinModelDevi(DP_DeepSpinModelDevi* dp) { delete dp; } + DP_DeepTensor::DP_DeepTensor() {} DP_DeepTensor::DP_DeepTensor(deepmd::DeepTensor& dt) : dt(dt) {} @@ -254,21 +317,21 @@ template void DP_DeepPotCompute_variant(DP_DeepPot* dp, float* atomic_virial); // support spin template -inline void DP_DeepPotCompute_variant_sp(DP_DeepPot* dp, - const int nframes, - const int natoms, - const VALUETYPE* coord, - const VALUETYPE* spin, - const int* atype, - const VALUETYPE* cell, - const VALUETYPE* fparam, - const VALUETYPE* aparam, - double* energy, - VALUETYPE* force, - VALUETYPE* force_mag, - VALUETYPE* virial, - VALUETYPE* atomic_energy, - VALUETYPE* atomic_virial) { +inline void DP_DeepSpinCompute_variant(DP_DeepSpin* dp, + const int nframes, + const int natoms, + const VALUETYPE* coord, + const VALUETYPE* spin, + const int* atype, + const VALUETYPE* cell, + const VALUETYPE* fparam, + const VALUETYPE* aparam, + double* energy, + VALUETYPE* force, + VALUETYPE* force_mag, + VALUETYPE* virial, + VALUETYPE* atomic_energy, + VALUETYPE* atomic_virial) { // init C++ vectors from C arrays std::vector coord_(coord, coord + nframes * natoms * 3); std::vector spin_(spin, spin + nframes * natoms * 3); @@ -312,37 +375,37 @@ inline void DP_DeepPotCompute_variant_sp(DP_DeepPot* dp, } } -template void DP_DeepPotCompute_variant_sp(DP_DeepPot* dp, - const int nframes, - const int natoms, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - const double* fparam, - const double* aparam, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial); - -template void DP_DeepPotCompute_variant_sp(DP_DeepPot* dp, - const int nframes, - const int natoms, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - const float* fparam, - const float* aparam, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial); +template void DP_DeepSpinCompute_variant(DP_DeepSpin* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); + +template void DP_DeepSpinCompute_variant(DP_DeepSpin* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); template inline void DP_DeepPotComputeNList_variant(DP_DeepPot* dp, @@ -445,24 +508,24 @@ template void DP_DeepPotComputeNList_variant(DP_DeepPot* dp, // support spin template -inline void DP_DeepPotComputeNList_variant_sp(DP_DeepPot* dp, - const int nframes, - const int natoms, - const VALUETYPE* coord, - const VALUETYPE* spin, - const int* atype, - const VALUETYPE* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - const VALUETYPE* fparam, - const VALUETYPE* aparam, - double* energy, - VALUETYPE* force, - VALUETYPE* force_mag, - VALUETYPE* virial, - VALUETYPE* atomic_energy, - VALUETYPE* atomic_virial) { +inline void DP_DeepSpinComputeNList_variant(DP_DeepSpin* dp, + const int nframes, + const int natoms, + const VALUETYPE* coord, + const VALUETYPE* spin, + const int* atype, + const VALUETYPE* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const VALUETYPE* fparam, + const VALUETYPE* aparam, + double* energy, + VALUETYPE* force, + VALUETYPE* force_mag, + VALUETYPE* virial, + VALUETYPE* atomic_energy, + VALUETYPE* atomic_virial) { // init C++ vectors from C arrays std::vector coord_(coord, coord + nframes * natoms * 3); std::vector spin_(spin, spin + nframes * natoms * 3); @@ -508,42 +571,42 @@ inline void DP_DeepPotComputeNList_variant_sp(DP_DeepPot* dp, std::copy(av.begin(), av.end(), atomic_virial); } } -template void DP_DeepPotComputeNList_variant_sp(DP_DeepPot* dp, - const int nframes, - const int natoms, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - const double* fparam, - const double* aparam, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial); -template void DP_DeepPotComputeNList_variant_sp(DP_DeepPot* dp, - const int nframes, - const int natoms, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - const float* fparam, - const float* aparam, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial); +template void DP_DeepSpinComputeNList_variant(DP_DeepSpin* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); +template void DP_DeepSpinComputeNList_variant(DP_DeepSpin* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); template inline void DP_DeepPotComputeMixedType_variant(DP_DeepPot* dp, @@ -849,24 +912,24 @@ template void DP_DeepPotModelDeviComputeNList_variant( // support spin multi model. template -void DP_DeepPotModelDeviComputeNList_variant_sp(DP_DeepPotModelDevi* dp, - const int nframes, - const int natoms, - const VALUETYPE* coord, - const VALUETYPE* spin, - const int* atype, - const VALUETYPE* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - const VALUETYPE* fparam, - const VALUETYPE* aparam, - double* energy, - VALUETYPE* force, - VALUETYPE* force_mag, - VALUETYPE* virial, - VALUETYPE* atomic_energy, - VALUETYPE* atomic_virial) { +void DP_DeepSpinModelDeviComputeNList_variant(DP_DeepSpinModelDevi* dp, + const int nframes, + const int natoms, + const VALUETYPE* coord, + const VALUETYPE* spin, + const int* atype, + const VALUETYPE* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const VALUETYPE* fparam, + const VALUETYPE* aparam, + double* energy, + VALUETYPE* force, + VALUETYPE* force_mag, + VALUETYPE* virial, + VALUETYPE* atomic_energy, + VALUETYPE* atomic_virial) { if (nframes > 1) { throw std::runtime_error("nframes > 1 not supported yet"); } @@ -931,8 +994,8 @@ void DP_DeepPotModelDeviComputeNList_variant_sp(DP_DeepPotModelDevi* dp, std::copy(av_flat.begin(), av_flat.end(), atomic_virial); } } -template void DP_DeepPotModelDeviComputeNList_variant_sp( - DP_DeepPotModelDevi* dp, +template void DP_DeepSpinModelDeviComputeNList_variant( + DP_DeepSpinModelDevi* dp, const int nframes, const int natoms, const double* coord, @@ -950,8 +1013,8 @@ template void DP_DeepPotModelDeviComputeNList_variant_sp( double* virial, double* atomic_energy, double* atomic_virial); -template void DP_DeepPotModelDeviComputeNList_variant_sp( - DP_DeepPotModelDevi* dp, +template void DP_DeepSpinModelDeviComputeNList_variant( + DP_DeepSpinModelDevi* dp, const int nframes, const int natoms, const float* coord, @@ -1321,22 +1384,6 @@ void DP_DeepPotCompute(DP_DeepPot* dp, NULL, energy, force, virial, atomic_energy, atomic_virial); } -void DP_DeepPotComputeSP(DP_DeepPot* dp, - const int natoms, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial) { - DP_DeepPotCompute_variant_sp(dp, 1, natoms, coord, spin, atype, cell, - NULL, NULL, energy, force, force_mag, - virial, atomic_energy, atomic_virial); -} void DP_DeepPotComputef(DP_DeepPot* dp, const int natoms, @@ -1353,23 +1400,6 @@ void DP_DeepPotComputef(DP_DeepPot* dp, atomic_virial); } -void DP_DeepPotComputefSP(DP_DeepPot* dp, - const int natoms, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial) { - DP_DeepPotCompute_variant_sp(dp, 1, natoms, coord, spin, atype, cell, - NULL, NULL, energy, force, force_mag, - virial, atomic_energy, atomic_virial); -} - void DP_DeepPotComputeNList(DP_DeepPot* dp, const int natoms, const double* coord, @@ -1388,26 +1418,6 @@ void DP_DeepPotComputeNList(DP_DeepPot* dp, force, virial, atomic_energy, atomic_virial); } -void DP_DeepPotComputeNListSP(DP_DeepPot* dp, - const int natoms, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial) { - DP_DeepPotComputeNList_variant_sp( - dp, 1, natoms, coord, spin, atype, cell, nghost, nlist, ago, NULL, NULL, - energy, force, force_mag, virial, atomic_energy, atomic_virial); -} - void DP_DeepPotComputeNListf(DP_DeepPot* dp, const int natoms, const float* coord, @@ -1426,26 +1436,6 @@ void DP_DeepPotComputeNListf(DP_DeepPot* dp, force, virial, atomic_energy, atomic_virial); } -void DP_DeepPotComputeNListfSP(DP_DeepPot* dp, - const int natoms, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial) { - DP_DeepPotComputeNList_variant_sp( - dp, 1, natoms, coord, spin, atype, cell, nghost, nlist, ago, NULL, NULL, - energy, force, force_mag, virial, atomic_energy, atomic_virial); -} - // multiple frames void DP_DeepPotCompute2(DP_DeepPot* dp, const int nframes, @@ -1464,22 +1454,22 @@ void DP_DeepPotCompute2(DP_DeepPot* dp, fparam, aparam, energy, force, virial, atomic_energy, atomic_virial); } -void DP_DeepPotCompute2SP(DP_DeepPot* dp, - const int nframes, - const int natoms, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - const double* fparam, - const double* aparam, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial) { - DP_DeepPotCompute_variant_sp( +void DP_DeepSpinCompute2(DP_DeepSpin* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial) { + DP_DeepSpinCompute_variant( dp, nframes, natoms, coord, spin, atype, cell, fparam, aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); } @@ -1502,22 +1492,22 @@ void DP_DeepPotComputef2(DP_DeepPot* dp, atomic_energy, atomic_virial); } -void DP_DeepPotComputef2SP(DP_DeepPot* dp, - const int nframes, - const int natoms, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - const float* fparam, - const float* aparam, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial) { - DP_DeepPotCompute_variant_sp( +void DP_DeepSpinComputef2(DP_DeepSpin* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial) { + DP_DeepSpinCompute_variant( dp, nframes, natoms, coord, spin, atype, cell, fparam, aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); } @@ -1543,25 +1533,25 @@ void DP_DeepPotComputeNList2(DP_DeepPot* dp, aparam, energy, force, virial, atomic_energy, atomic_virial); } -void DP_DeepPotComputeNList2SP(DP_DeepPot* dp, - const int nframes, - const int natoms, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - const double* fparam, - const double* aparam, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial) { - DP_DeepPotComputeNList_variant_sp( +void DP_DeepSpinComputeNList2(DP_DeepSpin* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial) { + DP_DeepSpinComputeNList_variant( dp, nframes, natoms, coord, spin, atype, cell, nghost, nlist, ago, fparam, aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); } @@ -1587,25 +1577,25 @@ void DP_DeepPotComputeNListf2(DP_DeepPot* dp, aparam, energy, force, virial, atomic_energy, atomic_virial); } -void DP_DeepPotComputeNListf2SP(DP_DeepPot* dp, - const int nframes, - const int natoms, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - const float* fparam, - const float* aparam, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial) { - DP_DeepPotComputeNList_variant_sp( +void DP_DeepSpinComputeNListf2(DP_DeepSpin* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial) { + DP_DeepSpinComputeNList_variant( dp, nframes, natoms, coord, spin, atype, cell, nghost, nlist, ago, fparam, aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); } @@ -1648,28 +1638,39 @@ void DP_DeepPotComputeMixedTypef(DP_DeepPot* dp, virial, atomic_energy, atomic_virial); } -const char* DP_DeepPotGetTypeMap(DP_DeepPot* dp) { +// base model methods +const char* DP_DeepBaseModelGetTypeMap(DP_DeepBaseModel* dpbase) { std::string type_map; - dp->dp.get_type_map(type_map); + dpbase->dpbase.get_type_map(type_map); return string_to_char(type_map); } -double DP_DeepPotGetCutoff(DP_DeepPot* dp) { return dp->dp.cutoff(); } +double DP_DeepBaseModelGetCutoff(DP_DeepBaseModel* dpbase) { + return dpbase->dpbase.cutoff(); +} -int DP_DeepPotGetNumbTypes(DP_DeepPot* dp) { return dp->dp.numb_types(); } +int DP_DeepBaseModelGetNumbTypes(DP_DeepBaseModel* dpbase) { + return dpbase->dpbase.numb_types(); +} -int DP_DeepPotGetNumbTypesSpin(DP_DeepPot* dp) { - return dp->dp.numb_types_spin(); +int DP_DeepBaseModelGetNumbTypesSpin(DP_DeepBaseModel* dpbase) { + return dpbase->dpbase.numb_types_spin(); } -int DP_DeepPotGetDimFParam(DP_DeepPot* dp) { return dp->dfparam; } +int DP_DeepBaseModelGetDimFParam(DP_DeepBaseModel* dpbase) { + return dpbase->dfparam; +} -int DP_DeepPotGetDimAParam(DP_DeepPot* dp) { return dp->daparam; } +int DP_DeepBaseModelGetDimAParam(DP_DeepBaseModel* dpbase) { + return dpbase->daparam; +} -bool DP_DeepPotIsAParamNAll(DP_DeepPot* dp) { return dp->aparam_nall; } +bool DP_DeepBaseModelIsAParamNAll(DP_DeepBaseModel* dpbase) { + return dpbase->aparam_nall; +} -const char* DP_DeepPotCheckOK(DP_DeepPot* dp) { - return string_to_char(dp->exception); +const char* DP_DeepBaseModelCheckOK(DP_DeepBaseModel* dpbase) { + return string_to_char(dpbase->exception); } void DP_DeepPotModelDeviCompute(DP_DeepPotModelDevi* dp, @@ -1756,22 +1757,22 @@ void DP_DeepPotModelDeviComputeNList(DP_DeepPotModelDevi* dp, force, virial, atomic_energy, atomic_virial); } -void DP_DeepPotModelDeviComputeNListSP(DP_DeepPotModelDevi* dp, - const int natoms, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial) { - DP_DeepPotModelDeviComputeNList_variant_sp( +void DP_DeepSpinModelDeviComputeNListSP(DP_DeepSpinModelDevi* dp, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial) { + DP_DeepSpinModelDeviComputeNList_variant( dp, 1, natoms, coord, spin, atype, cell, nghost, nlist, ago, NULL, NULL, energy, force, force_mag, virial, atomic_energy, atomic_virial); } @@ -1794,22 +1795,22 @@ void DP_DeepPotModelDeviComputeNListf(DP_DeepPotModelDevi* dp, force, virial, atomic_energy, atomic_virial); } -void DP_DeepPotModelDeviComputeNListfSP(DP_DeepPotModelDevi* dp, - const int natoms, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial) { - DP_DeepPotModelDeviComputeNList_variant_sp( +void DP_DeepSpinModelDeviComputeNListfSP(DP_DeepSpinModelDevi* dp, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial) { + DP_DeepSpinModelDeviComputeNList_variant( dp, 1, natoms, coord, spin, atype, cell, nghost, nlist, ago, NULL, NULL, energy, force, force_mag, virial, atomic_energy, atomic_virial); } @@ -1835,25 +1836,25 @@ void DP_DeepPotModelDeviComputeNList2(DP_DeepPotModelDevi* dp, aparam, energy, force, virial, atomic_energy, atomic_virial); } -void DP_DeepPotModelDeviComputeNList2SP(DP_DeepPotModelDevi* dp, - const int nframes, - const int natoms, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - const double* fparam, - const double* aparam, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial) { - DP_DeepPotModelDeviComputeNList_variant_sp( +void DP_DeepSpinModelDeviComputeNList2(DP_DeepSpinModelDevi* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial) { + DP_DeepSpinModelDeviComputeNList_variant( dp, nframes, natoms, coord, spin, atype, cell, nghost, nlist, ago, fparam, aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); } @@ -1879,55 +1880,56 @@ void DP_DeepPotModelDeviComputeNListf2(DP_DeepPotModelDevi* dp, aparam, energy, force, virial, atomic_energy, atomic_virial); } -void DP_DeepPotModelDeviComputeNListf2SP(DP_DeepPotModelDevi* dp, - const int nframes, - const int natoms, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - const float* fparam, - const float* aparam, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial) { - DP_DeepPotModelDeviComputeNList_variant_sp( +void DP_DeepSpinModelDeviComputeNListf2(DP_DeepSpinModelDevi* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const int nghost, + const DP_Nlist* nlist, + const int ago, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial) { + DP_DeepSpinModelDeviComputeNList_variant( dp, nframes, natoms, coord, spin, atype, cell, nghost, nlist, ago, fparam, aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); } -double DP_DeepPotModelDeviGetCutoff(DP_DeepPotModelDevi* dp) { - return dp->dp.cutoff(); +// base model +double DP_DeepBaseModelDeviGetCutoff(DP_DeepBaseModelDevi* dpbase) { + return dpbase->dpbase.cutoff(); } -int DP_DeepPotModelDeviGetNumbTypes(DP_DeepPotModelDevi* dp) { - return dp->dp.numb_types(); +int DP_DeepBaseModelDeviGetNumbTypes(DP_DeepBaseModelDevi* dpbase) { + return dpbase->dpbase.numb_types(); } -int DP_DeepPotModelDeviGetNumbTypesSpin(DP_DeepPotModelDevi* dp) { - return dp->dp.numb_types_spin(); +int DP_DeepBaseModelDeviGetNumbTypesSpin(DP_DeepBaseModelDevi* dpbase) { + return dpbase->dpbase.numb_types_spin(); } -int DP_DeepPotModelDeviGetDimFParam(DP_DeepPotModelDevi* dp) { - return dp->dfparam; +int DP_DeepBaseModelDeviGetDimFParam(DP_DeepBaseModelDevi* dpbase) { + return dpbase->dfparam; } -int DP_DeepPotModelDeviGetDimAParam(DP_DeepPotModelDevi* dp) { - return dp->daparam; +int DP_DeepBaseModelDeviGetDimAParam(DP_DeepBaseModelDevi* dpbase) { + return dpbase->daparam; } -bool DP_DeepPotModelDeviIsAParamNAll(DP_DeepPotModelDevi* dp) { - return dp->aparam_nall; +bool DP_DeepBaseModelDeviIsAParamNAll(DP_DeepBaseModelDevi* dpbase) { + return dpbase->aparam_nall; } -const char* DP_DeepPotModelDeviCheckOK(DP_DeepPotModelDevi* dp) { - return string_to_char(dp->exception); +const char* DP_DeepBaseModelDeviCheckOK(DP_DeepBaseModelDevi* dpbase) { + return string_to_char(dpbase->exception); } void DP_DeepTensorComputeTensor(DP_DeepTensor* dt, diff --git a/source/api_c/tests/test_deeppot_a.cc b/source/api_c/tests/test_deeppot_a.cc index b4a9a81f92..e3a1f6aa66 100644 --- a/source/api_c/tests/test_deeppot_a.cc +++ b/source/api_c/tests/test_deeppot_a.cc @@ -168,22 +168,22 @@ TEST_F(TestInferDeepPotA, float_infer) { } TEST_F(TestInferDeepPotA, cutoff) { - double cutoff = DP_DeepPotGetCutoff(dp); + double cutoff = DP_DeepBaseModelGetCutoff((DP_DeepBaseModel*)dp); EXPECT_EQ(cutoff, 6.0); } TEST_F(TestInferDeepPotA, numb_types) { - int numb_types = DP_DeepPotGetNumbTypes(dp); + int numb_types = DP_DeepBaseModelGetNumbTypes((DP_DeepBaseModel*)dp); EXPECT_EQ(numb_types, 2); } TEST_F(TestInferDeepPotA, numb_types_spin) { - int numb_types_spin = DP_DeepPotGetNumbTypesSpin(dp); + int numb_types_spin = DP_DeepBaseModelGetNumbTypesSpin((DP_DeepBaseModel*)dp); EXPECT_EQ(numb_types_spin, 0); } TEST_F(TestInferDeepPotA, type_map) { - const char* type_map = DP_DeepPotGetTypeMap(dp); + const char* type_map = DP_DeepBaseModelGetTypeMap((DP_DeepBaseModel*)dp); char expected_type_map[] = "O H"; EXPECT_EQ(strcmp(type_map, expected_type_map), 0); DP_DeleteChar(type_map); diff --git a/source/api_cc/include/DeepBaseModel.h b/source/api_cc/include/DeepBaseModel.h new file mode 100644 index 0000000000..72c54f65e4 --- /dev/null +++ b/source/api_cc/include/DeepBaseModel.h @@ -0,0 +1,283 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#pragma once + +#include + +#include "common.h" +#include "neighbor_list.h" + +namespace deepmd { +/** + * @brief Deep Potential Base Model. + **/ +class DeepBaseModelBase { + public: + /** + * @brief DP constructor without initialization. + **/ + DeepBaseModelBase() {}; + virtual ~DeepBaseModelBase() {}; + /** + * @brief DP constructor with initialization. + * @param[in] model The name of the frozen model file. + * @param[in] gpu_rank The GPU rank. Default is 0. + * @param[in] file_content The content of the model file. If it is not empty, + *DP will read from the string instead of the file. + **/ + DeepBaseModelBase(const std::string& model, + const int& gpu_rank = 0, + const std::string& file_content = ""); + /** + * @brief Initialize the DP. + * @param[in] model The name of the frozen model file. + * @param[in] gpu_rank The GPU rank. Default is 0. + * @param[in] file_content The content of the model file. If it is not empty, + *DP will read from the string instead of the file. + **/ + virtual void init(const std::string& model, + const int& gpu_rank = 0, + const std::string& file_content = "") = 0; + + /** + * @brief Get the cutoff radius. + * @return The cutoff radius. + **/ + virtual double cutoff() const = 0; + /** + * @brief Get the number of types. + * @return The number of types. + **/ + virtual int numb_types() const = 0; + /** + * @brief Get the number of types with spin. + * @return The number of types with spin. + **/ + virtual int numb_types_spin() const = 0; + /** + * @brief Get the dimension of the frame parameter. + * @return The dimension of the frame parameter. + **/ + virtual int dim_fparam() const = 0; + /** + * @brief Get the dimension of the atomic parameter. + * @return The dimension of the atomic parameter. + **/ + virtual int dim_aparam() const = 0; + /** + * @brief Get the type map (element name of the atom types) of this model. + * @param[out] type_map The type map of this model. + **/ + virtual void get_type_map(std::string& type_map) = 0; + + /** + * @brief Get whether the atom dimension of aparam is nall instead of fparam. + * @param[out] aparam_nall whether the atom dimension of aparam is nall + *instead of fparam. + **/ + virtual bool is_aparam_nall() const = 0; +}; + +/** + * @brief Deep Potential Base Model to automatically switch backends. + **/ +class DeepBaseModel { + public: + /** + * @brief DP constructor without initialization. + **/ + DeepBaseModel(); + ~DeepBaseModel(); + /** + * @brief DP constructor with initialization. + * @param[in] model The name of the frozen model file. + * @param[in] gpu_rank The GPU rank. Default is 0. + * @param[in] file_content The content of the model file. If it is not empty, + *DP will read from the string instead of the file. + **/ + DeepBaseModel(const std::string& model, + const int& gpu_rank = 0, + const std::string& file_content = ""); + + /** + * @brief Print the DP summary to the screen. + * @param[in] pre The prefix to each line. + **/ + void print_summary(const std::string& pre) const; + + /** + * @brief Get the cutoff radius. + * @return The cutoff radius. + **/ + double cutoff() const; + /** + * @brief Get the number of types. + * @return The number of types. + **/ + int numb_types() const; + /** + * @brief Get the number of types with spin. + * @return The number of types with spin. + **/ + int numb_types_spin() const; + /** + * @brief Get the dimension of the frame parameter. + * @return The dimension of the frame parameter. + **/ + int dim_fparam() const; + /** + * @brief Get the dimension of the atomic parameter. + * @return The dimension of the atomic parameter. + **/ + int dim_aparam() const; + /** + * @brief Get the type map (element name of the atom types) of this model. + * @param[out] type_map The type map of this model. + **/ + void get_type_map(std::string& type_map); + + /** + * @brief Get whether the atom dimension of aparam is nall instead of fparam. + * @param[out] aparam_nall whether the atom dimension of aparam is nall + *instead of fparam. + **/ + bool is_aparam_nall() const; + + protected: + bool inited; + std::shared_ptr dpbase; +}; + +class DeepBaseModelDevi { + public: + /** + * @brief DP model deviation constructor without initialization. + **/ + DeepBaseModelDevi(); + ~DeepBaseModelDevi(); + + /** + * @brief Get the cutoff radius. + * @return The cutoff radius. + **/ + double cutoff() const { + assert(inited); + return dpbases[0]->cutoff(); + }; + /** + * @brief Get the number of types. + * @return The number of types. + **/ + int numb_types() const { + assert(inited); + return dpbases[0]->numb_types(); + }; + /** + * @brief Get the number of types with spin. + * @return The number of types with spin. + **/ + int numb_types_spin() const { + assert(inited); + return dpbases[0]->numb_types_spin(); + }; + /** + * @brief Get the dimension of the frame parameter. + * @return The dimension of the frame parameter. + **/ + int dim_fparam() const { + assert(inited); + return dpbases[0]->dim_fparam(); + }; + /** + * @brief Get the dimension of the atomic parameter. + * @return The dimension of the atomic parameter. + **/ + int dim_aparam() const { + assert(inited); + return dpbases[0]->dim_aparam(); + }; + /** + * @brief Compute the average energy. + * @param[out] dener The average energy. + * @param[in] all_energy The energies of all models. + **/ + template + void compute_avg(VALUETYPE& dener, const std::vector& all_energy); + /** + * @brief Compute the average of vectors. + * @param[out] avg The average of vectors. + * @param[in] xx The vectors of all models. + **/ + template + void compute_avg(std::vector& avg, + const std::vector>& xx); + /** + * @brief Compute the standard deviation of vectors. + * @param[out] std The standard deviation of vectors. + * @param[in] avg The average of vectors. + * @param[in] xx The vectors of all models. + * @param[in] stride The stride to compute the deviation. + **/ + template + void compute_std(std::vector& std, + const std::vector& avg, + const std::vector>& xx, + const int& stride); + /** + * @brief Compute the relative standard deviation of vectors. + * @param[out] std The standard deviation of vectors. + * @param[in] avg The average of vectors. + * @param[in] eps The level parameter for computing the deviation. + * @param[in] stride The stride to compute the deviation. + **/ + template + void compute_relative_std(std::vector& std, + const std::vector& avg, + const VALUETYPE eps, + const int& stride); + /** + * @brief Compute the standard deviation of atomic energies. + * @param[out] std The standard deviation of atomic energies. + * @param[in] avg The average of atomic energies. + * @param[in] xx The vectors of all atomic energies. + **/ + template + void compute_std_e(std::vector& std, + const std::vector& avg, + const std::vector>& xx); + /** + * @brief Compute the standard deviation of forces. + * @param[out] std The standard deviation of forces. + * @param[in] avg The average of forces. + * @param[in] xx The vectors of all forces. + **/ + template + void compute_std_f(std::vector& std, + const std::vector& avg, + const std::vector>& xx); + /** + * @brief Compute the relative standard deviation of forces. + * @param[out] std The relative standard deviation of forces. + * @param[in] avg The relative average of forces. + * @param[in] eps The level parameter for computing the deviation. + **/ + template + void compute_relative_std_f(std::vector& std, + const std::vector& avg, + const VALUETYPE eps); + /** + * @brief Get whether the atom dimension of aparam is nall instead of fparam. + * @param[out] aparam_nall whether the atom dimension of aparam is nall + *instead of fparam. + **/ + bool is_aparam_nall() const { + assert(inited); + return dpbases[0]->is_aparam_nall(); + }; + + protected: + unsigned numb_models; + std::vector> + dpbases; // change to shared_ptr to make it inheritable + bool inited; +}; +} // namespace deepmd diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h index d5f3f7d0da..86f07d33c4 100644 --- a/source/api_cc/include/DeepPot.h +++ b/source/api_cc/include/DeepPot.h @@ -3,6 +3,7 @@ #include +#include "DeepBaseModel.h" #include "common.h" #include "neighbor_list.h" @@ -10,7 +11,7 @@ namespace deepmd { /** * @brief Deep Potential. **/ -class DeepPotBase { +class DeepPotBase : public DeepBaseModelBase { public: /** * @brief DP constructor without initialization. @@ -320,49 +321,12 @@ class DeepPotBase { const std::vector& aparam, const bool atomic) = 0; /** @} */ - /** - * @brief Get the cutoff radius. - * @return The cutoff radius. - **/ - virtual double cutoff() const = 0; - /** - * @brief Get the number of types. - * @return The number of types. - **/ - virtual int numb_types() const = 0; - /** - * @brief Get the number of types with spin. - * @return The number of types with spin. - **/ - virtual int numb_types_spin() const = 0; - /** - * @brief Get the dimension of the frame parameter. - * @return The dimension of the frame parameter. - **/ - virtual int dim_fparam() const = 0; - /** - * @brief Get the dimension of the atomic parameter. - * @return The dimension of the atomic parameter. - **/ - virtual int dim_aparam() const = 0; - /** - * @brief Get the type map (element name of the atom types) of this model. - * @param[out] type_map The type map of this model. - **/ - virtual void get_type_map(std::string& type_map) = 0; - - /** - * @brief Get whether the atom dimension of aparam is nall instead of fparam. - * @param[out] aparam_nall whether the atom dimension of aparam is nall - *instead of fparam. - **/ - virtual bool is_aparam_nall() const = 0; }; /** * @brief Deep Potential to automatically switch backends. **/ -class DeepPot { +class DeepPot : public DeepBaseModel { public: /** * @brief DP constructor without initialization. @@ -390,11 +354,6 @@ class DeepPot { const int& gpu_rank = 0, const std::string& file_content = ""); - /** - * @brief Print the DP summary to the screen. - * @param[in] pre The prefix to each line. - **/ - void print_summary(const std::string& pre) const; /** * @brief Evaluate the energy, force and virial by using this DP. * @param[out] ener The system energy. @@ -911,50 +870,11 @@ class DeepPot { const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); /** @} */ - /** - * @brief Get the cutoff radius. - * @return The cutoff radius. - **/ - double cutoff() const; - /** - * @brief Get the number of types. - * @return The number of types. - **/ - int numb_types() const; - /** - * @brief Get the number of types with spin. - * @return The number of types with spin. - **/ - int numb_types_spin() const; - /** - * @brief Get the dimension of the frame parameter. - * @return The dimension of the frame parameter. - **/ - int dim_fparam() const; - /** - * @brief Get the dimension of the atomic parameter. - * @return The dimension of the atomic parameter. - **/ - int dim_aparam() const; - /** - * @brief Get the type map (element name of the atom types) of this model. - * @param[out] type_map The type map of this model. - **/ - void get_type_map(std::string& type_map); - - /** - * @brief Get whether the atom dimension of aparam is nall instead of fparam. - * @param[out] aparam_nall whether the atom dimension of aparam is nall - *instead of fparam. - **/ - bool is_aparam_nall() const; - - private: - bool inited; + protected: std::shared_ptr dp; }; -class DeepPotModelDevi { +class DeepPotModelDevi : public DeepBaseModelDevi { public: /** * @brief DP model deviation constructor without initialization. @@ -1006,8 +926,8 @@ class DeepPotModelDevi { **/ template void compute(std::vector& all_ener, - std::vector >& all_force, - std::vector >& all_virial, + std::vector>& all_force, + std::vector>& all_virial, const std::vector& coord, const std::vector& atype, const std::vector& box, @@ -1039,10 +959,10 @@ class DeepPotModelDevi { **/ template void compute(std::vector& all_ener, - std::vector >& all_force, - std::vector >& all_virial, - std::vector >& all_atom_energy, - std::vector >& all_atom_virial, + std::vector>& all_force, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, const std::vector& coord, const std::vector& atype, const std::vector& box, @@ -1074,8 +994,8 @@ class DeepPotModelDevi { **/ template void compute(std::vector& all_ener, - std::vector >& all_force, - std::vector >& all_virial, + std::vector>& all_force, + std::vector>& all_virial, const std::vector& coord, const std::vector& atype, const std::vector& box, @@ -1115,9 +1035,9 @@ class DeepPotModelDevi { template void compute_spin( std::vector& all_ener, - std::vector >& all_force, - std::vector >& all_force_mag, - std::vector >& all_virial, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, const std::vector& coord, const std::vector& spin, const std::vector& atype, @@ -1155,10 +1075,10 @@ class DeepPotModelDevi { **/ template void compute(std::vector& all_ener, - std::vector >& all_force, - std::vector >& all_virial, - std::vector >& all_atom_energy, - std::vector >& all_atom_virial, + std::vector>& all_force, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, const std::vector& coord, const std::vector& atype, const std::vector& box, @@ -1200,11 +1120,11 @@ class DeepPotModelDevi { template void compute_spin( std::vector& all_ener, - std::vector >& all_force, - std::vector >& all_force_mag, - std::vector >& all_virial, - std::vector >& all_atom_energy, - std::vector >& all_atom_virial, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, const std::vector& coord, const std::vector& spin, const std::vector& atype, @@ -1214,128 +1134,8 @@ class DeepPotModelDevi { const int& ago, const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); - /** - * @brief Get the cutoff radius. - * @return The cutoff radius. - **/ - double cutoff() const { - assert(inited); - return dps[0].cutoff(); - }; - /** - * @brief Get the number of types. - * @return The number of types. - **/ - int numb_types() const { - assert(inited); - return dps[0].numb_types(); - }; - /** - * @brief Get the number of types with spin. - * @return The number of types with spin. - **/ - int numb_types_spin() const { - assert(inited); - return dps[0].numb_types_spin(); - }; - /** - * @brief Get the dimension of the frame parameter. - * @return The dimension of the frame parameter. - **/ - int dim_fparam() const { - assert(inited); - return dps[0].dim_fparam(); - }; - /** - * @brief Get the dimension of the atomic parameter. - * @return The dimension of the atomic parameter. - **/ - int dim_aparam() const { - assert(inited); - return dps[0].dim_aparam(); - }; - /** - * @brief Compute the average energy. - * @param[out] dener The average energy. - * @param[in] all_energy The energies of all models. - **/ - template - void compute_avg(VALUETYPE& dener, const std::vector& all_energy); - /** - * @brief Compute the average of vectors. - * @param[out] avg The average of vectors. - * @param[in] xx The vectors of all models. - **/ - template - void compute_avg(std::vector& avg, - const std::vector >& xx); - /** - * @brief Compute the standard deviation of vectors. - * @param[out] std The standard deviation of vectors. - * @param[in] avg The average of vectors. - * @param[in] xx The vectors of all models. - * @param[in] stride The stride to compute the deviation. - **/ - template - void compute_std(std::vector& std, - const std::vector& avg, - const std::vector >& xx, - const int& stride); - /** - * @brief Compute the relative standard deviation of vectors. - * @param[out] std The standard deviation of vectors. - * @param[in] avg The average of vectors. - * @param[in] eps The level parameter for computing the deviation. - * @param[in] stride The stride to compute the deviation. - **/ - template - void compute_relative_std(std::vector& std, - const std::vector& avg, - const VALUETYPE eps, - const int& stride); - /** - * @brief Compute the standard deviation of atomic energies. - * @param[out] std The standard deviation of atomic energies. - * @param[in] avg The average of atomic energies. - * @param[in] xx The vectors of all atomic energies. - **/ - template - void compute_std_e(std::vector& std, - const std::vector& avg, - const std::vector >& xx); - /** - * @brief Compute the standard deviation of forces. - * @param[out] std The standard deviation of forces. - * @param[in] avg The average of forces. - * @param[in] xx The vectors of all forces. - **/ - template - void compute_std_f(std::vector& std, - const std::vector& avg, - const std::vector >& xx); - /** - * @brief Compute the relative standard deviation of forces. - * @param[out] std The relative standard deviation of forces. - * @param[in] avg The relative average of forces. - * @param[in] eps The level parameter for computing the deviation. - **/ - template - void compute_relative_std_f(std::vector& std, - const std::vector& avg, - const VALUETYPE eps); - /** - * @brief Get whether the atom dimension of aparam is nall instead of fparam. - * @param[out] aparam_nall whether the atom dimension of aparam is nall - *instead of fparam. - **/ - bool is_aparam_nall() const { - assert(inited); - return dps[0].is_aparam_nall(); - }; - private: - unsigned numb_models; - std::vector dps; - bool inited; + protected: + std::vector> dps; }; } // namespace deepmd diff --git a/source/api_cc/include/DeepSpin.h b/source/api_cc/include/DeepSpin.h new file mode 100644 index 0000000000..babf1efaae --- /dev/null +++ b/source/api_cc/include/DeepSpin.h @@ -0,0 +1,552 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#pragma once + +#include + +#include "DeepBaseModel.h" +#include "common.h" +#include "neighbor_list.h" + +namespace deepmd { +/** + * @brief Deep Potential. + **/ +class DeepSpinBase : public DeepBaseModelBase { + public: + /** + * @brief DP constructor without initialization. + **/ + DeepSpinBase() {}; + virtual ~DeepSpinBase() {}; + /** + * @brief DP constructor with initialization. + * @param[in] model The name of the frozen model file. + * @param[in] gpu_rank The GPU rank. Default is 0. + * @param[in] file_content The content of the model file. If it is not empty, + *DP will read from the string instead of the file. + **/ + DeepSpinBase(const std::string& model, + const int& gpu_rank = 0, + const std::string& file_content = ""); + /** + * @brief Initialize the DP. + * @param[in] model The name of the frozen model file. + * @param[in] gpu_rank The GPU rank. Default is 0. + * @param[in] file_content The content of the model file. If it is not empty, + *DP will read from the string instead of the file. + **/ + virtual void init(const std::string& model, + const int& gpu_rank = 0, + const std::string& file_content = "") = 0; + + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using this DP with spin input. + * @note The double precision interface is used by i-PI, GROMACS, ABACUS, and + *CP2k. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @param[in] atomic Request atomic energy and virial if atomic is true. + * @{ + **/ + virtual void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) = 0; + virtual void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) = 0; + /** @} */ + + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using this DP with spin input. + * @note The double precision interface is used by LAMMPS and AMBER. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] nghost The number of ghost atoms. + * @param[in] lmp_list The input neighbour list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @param[in] atomic Request atomic energy and virial if atomic is true. + * @{ + **/ + virtual void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) = 0; + virtual void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) = 0; + /** @} */ +}; + +/** + * @brief Deep Potential to automatically switch backends. + **/ +class DeepSpin : public DeepBaseModel { + public: + /** + * @brief DP constructor without initialization. + **/ + DeepSpin(); + ~DeepSpin(); + /** + * @brief DP constructor with initialization. + * @param[in] model The name of the frozen model file. + * @param[in] gpu_rank The GPU rank. Default is 0. + * @param[in] file_content The content of the model file. If it is not empty, + *DP will read from the string instead of the file. + **/ + DeepSpin(const std::string& model, + const int& gpu_rank = 0, + const std::string& file_content = ""); + /** + * @brief Initialize the DP. + * @param[in] model The name of the frozen model file. + * @param[in] gpu_rank The GPU rank. Default is 0. + * @param[in] file_content The content of the model file. If it is not empty, + *DP will read from the string instead of the file. + **/ + void init(const std::string& model, + const int& gpu_rank = 0, + const std::string& file_content = ""); + + /** + * @brief Evaluate the energy, force, magnetic force and virial by using this + *DP with spin input. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @{ + **/ + template + void compute_spin( + ENERGYTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + template + void compute_spin( + std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + /** @} */ + + /** + * @brief Evaluate the energy, force, magnetic force and virial by using this + *DP with spin input. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] nghost The number of ghost atoms. + * @param[in] inlist The input neighbour list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @{ + **/ + template + void compute_spin( + ENERGYTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + template + void compute_spin( + std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + /** @} */ + + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using this DP with spin input. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @{ + **/ + template + void compute_spin( + ENERGYTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + template + void compute_spin( + std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + /** @} */ + + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using this DP with spin input. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] nghost The number of ghost atoms. + * @param[in] lmp_list The input neighbour list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @{ + **/ + template + void compute_spin( + ENERGYTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + template + void compute_spin( + std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + /** @} */ + protected: + std::shared_ptr dp; +}; + +class DeepSpinModelDevi : public DeepBaseModelDevi { + public: + /** + * @brief DP model deviation constructor without initialization. + **/ + DeepSpinModelDevi(); + ~DeepSpinModelDevi(); + /** + * @brief DP model deviation constructor with initialization. + * @param[in] models The names of the frozen model files. + * @param[in] gpu_rank The GPU rank. Default is 0. + * @param[in] file_contents The contents of the model files. If it is not + *empty, DP will read from the strings instead of the files. + **/ + DeepSpinModelDevi(const std::vector& models, + const int& gpu_rank = 0, + const std::vector& file_contents = + std::vector()); + /** + * @brief Initialize the DP model deviation contrcutor. + * @param[in] models The names of the frozen model files. + * @param[in] gpu_rank The GPU rank. Default is 0. + * @param[in] file_contents The contents of the model files. If it is not + *empty, DP will read from the strings instead of the files. + **/ + void init(const std::vector& models, + const int& gpu_rank = 0, + const std::vector& file_contents = + std::vector()); + + /** + * @brief Evaluate the energy, force, magnetic force and virial by using these + *DP models with spin input. + * @param[out] all_ener The system energies of all models. + * @param[out] all_force The forces on each atom of all models. + * @param[out] all_force_mag The magnetic forces on each atom of all models. + * @param[out] all_virial The virials of all models. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] nghost The number of ghost atoms. + * @param[in] lmp_list The input neighbour list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. dim_aparam. Then all frames and atoms are provided with the + *same aparam. + **/ + template + void compute_spin( + std::vector& all_ener, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using these DP models with spin input. + * @param[out] all_ener The system energies of all models. + * @param[out] all_force The forces on each atom of all models. + * @param[out] all_force_mag The magnetic forces on each atom of all models. + * @param[out] all_virial The virials of all models. + * @param[out] all_atom_energy The atomic energies of all models. + * @param[out] all_atom_virial The atomic virials of all models. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] nghost The number of ghost atoms. + * @param[in] lmp_list The input neighbour list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. dim_aparam. Then all frames and atoms are provided with the + *same aparam. + **/ + template + void compute_spin( + std::vector& all_ener, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + + protected: + std::vector> dps; +}; +} // namespace deepmd diff --git a/source/api_cc/include/DeepSpinPT.h b/source/api_cc/include/DeepSpinPT.h new file mode 100644 index 0000000000..778c69758b --- /dev/null +++ b/source/api_cc/include/DeepSpinPT.h @@ -0,0 +1,273 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#pragma once + +#include +#include + +#include "DeepSpin.h" + +namespace deepmd { +/** + * @brief PyTorch implementation for Deep Potential. + **/ +class DeepSpinPT : public DeepSpinBase { + public: + /** + * @brief DP constructor without initialization. + **/ + DeepSpinPT(); + ~DeepSpinPT(); + /** + * @brief DP constructor with initialization. + * @param[in] model The name of the frozen model file. + * @param[in] gpu_rank The GPU rank. Default is 0. + * @param[in] file_content The content of the model file. If it is not empty, + *DP will read from the string instead of the file. + **/ + DeepSpinPT(const std::string& model, + const int& gpu_rank = 0, + const std::string& file_content = ""); + /** + * @brief Initialize the DP. + * @param[in] model The name of the frozen model file. + * @param[in] gpu_rank The GPU rank. Default is 0. + * @param[in] file_content The content of the model file. If it is not empty, + *DP will read from the string instead of the file. + **/ + void init(const std::string& model, + const int& gpu_rank = 0, + const std::string& file_content = ""); + + private: + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using this DP with spin input. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @param[in] atomic Whether to compute the atomic energy and virial. + **/ + template + void compute(ENERGYVTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + *and atomic virial by using this DP with spin input. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] nghost The number of ghost atoms. + * @param[in] lmp_list The input neighbour list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @param[in] atomic Whether to compute the atomic energy and virial. + **/ + template + void compute(ENERGYVTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + + public: + /** + * @brief Get the cutoff radius. + * @return The cutoff radius. + **/ + double cutoff() const { + assert(inited); + return rcut; + }; + /** + * @brief Get the number of types. + * @return The number of types. + **/ + int numb_types() const { + assert(inited); + return ntypes; + }; + /** + * @brief Get the number of types with spin. + * @return The number of types with spin. + **/ + int numb_types_spin() const { + assert(inited); + return ntypes_spin; + }; + /** + * @brief Get the dimension of the frame parameter. + * @return The dimension of the frame parameter. + **/ + int dim_fparam() const { + assert(inited); + return dfparam; + }; + /** + * @brief Get the dimension of the atomic parameter. + * @return The dimension of the atomic parameter. + **/ + int dim_aparam() const { + assert(inited); + return daparam; + }; + /** + * @brief Get the type map (element name of the atom types) of this model. + * @param[out] type_map The type map of this model. + **/ + void get_type_map(std::string& type_map); + + /** + * @brief Get whether the atom dimension of aparam is nall instead of fparam. + * @param[out] aparam_nall whether the atom dimension of aparam is nall + *instead of fparam. + **/ + bool is_aparam_nall() const { + assert(inited); + return aparam_nall; + }; + + void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + + private: + int num_intra_nthreads, num_inter_nthreads; + bool inited; + int ntypes; + int ntypes_spin; + int dfparam; + int daparam; + bool aparam_nall; + // copy neighbor list info from host + torch::jit::script::Module module; + double rcut; + NeighborListData nlist_data; + int max_num_neighbors; + int gpu_id; + int do_message_passing; // 1:dpa2 model 0:others + bool gpu_enabled; + at::Tensor firstneigh_tensor; + c10::optional mapping_tensor; + torch::Dict comm_dict; + /** + * @brief Translate PyTorch exceptions to the DeePMD-kit exception. + * @param[in] f The function to run. + * @example translate_error([&](){...}); + */ + void translate_error(std::function f); +}; + +} // namespace deepmd diff --git a/source/api_cc/include/DeepSpinTF.h b/source/api_cc/include/DeepSpinTF.h new file mode 100644 index 0000000000..bcad6ef7df --- /dev/null +++ b/source/api_cc/include/DeepSpinTF.h @@ -0,0 +1,339 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#pragma once + +#include "DeepSpin.h" +#include "common.h" +#include "commonTF.h" +#include "neighbor_list.h" + +namespace deepmd { +/** + * @brief TensorFlow implementation for Deep Potential. + **/ +class DeepSpinTF : public DeepSpinBase { + public: + /** + * @brief DP constructor without initialization. + **/ + DeepSpinTF(); + ~DeepSpinTF(); + /** + * @brief DP constructor with initialization. + * @param[in] model The name of the frozen model file. + * @param[in] gpu_rank The GPU rank. Default is 0. + * @param[in] file_content The content of the model file. If it is not empty, + *DP will read from the string instead of the file. + **/ + DeepSpinTF(const std::string& model, + const int& gpu_rank = 0, + const std::string& file_content = ""); + /** + * @brief Initialize the DP. + * @param[in] model The name of the frozen model file. + * @param[in] gpu_rank The GPU rank. Default is 0. + * @param[in] file_content The content of the model file. If it is not empty, + *DP will read from the string instead of the file. + **/ + void init(const std::string& model, + const int& gpu_rank = 0, + const std::string& file_content = ""); + + private: + /** + * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial + *by using this DP. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @param[in] atomic Whether to compute atomic energy and virial. + **/ + template + void compute(ENERGYVTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + /** + * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial + *by using this DP. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] nghost The number of ghost atoms. + * @param[in] lmp_list The input neighbour list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @param[in] atomic Whether to compute atomic energy and virial. + **/ + template + void compute(ENERGYVTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + + public: + /** + * @brief Get the cutoff radius. + * @return The cutoff radius. + **/ + double cutoff() const { + assert(inited); + return rcut; + }; + /** + * @brief Get the number of types. + * @return The number of types. + **/ + int numb_types() const { + assert(inited); + return ntypes; + }; + /** + * @brief Get the number of types with spin. + * @return The number of types with spin. + **/ + int numb_types_spin() const { + assert(inited); + return ntypes_spin; + }; + /** + * @brief Get the dimension of the frame parameter. + * @return The dimension of the frame parameter. + **/ + int dim_fparam() const { + assert(inited); + return dfparam; + }; + /** + * @brief Get the dimension of the atomic parameter. + * @return The dimension of the atomic parameter. + **/ + int dim_aparam() const { + assert(inited); + return daparam; + }; + /** + * @brief Get the type map (element name of the atom types) of this model. + * @param[out] type_map The type map of this model. + **/ + void get_type_map(std::string& type_map); + + /** + * @brief Get whether the atom dimension of aparam is nall instead of fparam. + * @param[out] aparam_nall whether the atom dimension of aparam is nall + *instead of fparam. + **/ + bool is_aparam_nall() const { + assert(inited); + return aparam_nall; + }; + + // forward to template class + void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + void computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + + template + void extend(int& extend_inum, + std::vector& extend_ilist, + std::vector& extend_numneigh, + std::vector>& extend_neigh, + std::vector& extend_firstneigh, + std::vector& extend_dcoord, + std::vector& extend_atype, + int& extend_nghost, + std::map& new_idx_map, + std::map& old_idx_map, + const InputNlist& lmp_list, + const std::vector& dcoord, + const std::vector& atype, + const int nghost, + const std::vector& spin, + const int numb_types, + const int numb_types_spin, + const std::vector& virtual_len, + const std::vector& spin_norm); + + template + void extend_nlist(std::vector& extend_dcoord, + std::vector& extend_atype, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_); + + void cum_sum(std::map&, std::map&); + + private: + tensorflow::Session* session; + int num_intra_nthreads, num_inter_nthreads; + tensorflow::GraphDef* graph_def; + bool inited; + template + VT get_scalar(const std::string& name) const; + template + void get_vector(std::vector& vec, const std::string& name) const; + + double rcut; + int dtype; + double cell_size; + std::string model_type; + std::string model_version; + int ntypes; + int ntypes_spin; + std::vector virtual_len; + std::vector spin_norm; + int extend_inum; + std::vector extend_ilist; + std::vector extend_numneigh; + std::vector> extend_neigh; + std::vector extend_firstneigh; + // std::vector extend_dcoord; + std::vector extend_dtype; + int extend_nghost; + // for spin systems, search new index of atoms by their old index + std::map new_idx_map; + std::map old_idx_map; + int dfparam; + int daparam; + bool aparam_nall; + /** + * @brief Validate the size of frame and atomic parameters. + * @param[in] nframes The number of frames. + * @param[in] nloc The number of local atoms. + * @param[in] fparam The frame parameter. + * @param[in] aparam The atomic parameter. + * @tparam VALUETYPE The type of the parameters, double or float. + */ + template + void validate_fparam_aparam(const int& nframes, + const int& nloc, + const std::vector& fparam, + const std::vector& aparam) const; + /** + * @brief Tile the frame or atomic parameters if there is only + * a single frame of frame or atomic parameters. + * @param[out] out_param The tiled frame or atomic parameters. + * @param[in] nframes The number of frames. + * @param[in] dparam The dimension of the frame or atomic parameters in a + * frame. + * @param[in] param The frame or atomic parameters. + * @tparam VALUETYPE The type of the parameters, double or float. + */ + template + void tile_fparam_aparam(std::vector& out_param, + const int& nframes, + const int& dparam, + const std::vector& param) const; + // copy neighbor list info from host + bool init_nbor; + std::vector sec_a; + NeighborListData nlist_data; + InputNlist nlist; + AtomMap atommap; +}; + +} // namespace deepmd diff --git a/source/api_cc/src/DeepBaseModel.cc b/source/api_cc/src/DeepBaseModel.cc new file mode 100644 index 0000000000..a0514e4907 --- /dev/null +++ b/source/api_cc/src/DeepBaseModel.cc @@ -0,0 +1,246 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#include "DeepBaseModel.h" + +#include +#include + +#include "AtomMap.h" +#include "common.h" +#include "device.h" + +using namespace deepmd; + +DeepBaseModel::DeepBaseModel() : inited(false) {} + +DeepBaseModel::~DeepBaseModel() {} + +void DeepBaseModel::print_summary(const std::string& pre) const { + deepmd::print_summary(pre); +} + +double DeepBaseModel::cutoff() const { return dpbase->cutoff(); } + +int DeepBaseModel::numb_types() const { return dpbase->numb_types(); } + +int DeepBaseModel::numb_types_spin() const { return dpbase->numb_types_spin(); } + +int DeepBaseModel::dim_fparam() const { return dpbase->dim_fparam(); } + +int DeepBaseModel::dim_aparam() const { return dpbase->dim_aparam(); } + +void DeepBaseModel::get_type_map(std::string& type_map) { + dpbase->get_type_map(type_map); +} + +bool DeepBaseModel::is_aparam_nall() const { return dpbase->is_aparam_nall(); } + +DeepBaseModelDevi::DeepBaseModelDevi() : inited(false), numb_models(0) {} + +// DeepBaseModelDevi::DeepBaseModelDevi( +// const std::vector& models, +// const int& gpu_rank, +// const std::vector& file_contents) +// : inited(false), numb_models(0) { +// init(models, gpu_rank, file_contents); +// } + +DeepBaseModelDevi::~DeepBaseModelDevi() {} + +// void DeepBaseModelDevi::init(const std::vector& models, +// const int& gpu_rank, +// const std::vector& file_contents) { +// if (inited) { +// std::cerr << "WARNING: deepmd-kit should not be initialized twice, do " +// "nothing at the second call of initializer" +// << std::endl; +// return; +// } +// numb_models = models.size(); +// if (numb_models == 0) { +// throw deepmd::deepmd_exception("no model is specified"); +// } +// dps.resize(numb_models); +// for (unsigned int ii = 0; ii < numb_models; ++ii) { +// dps[ii].init(models[ii], gpu_rank, +// file_contents.size() > ii ? file_contents[ii] : ""); +// } +// inited = true; +// } + +template +void DeepBaseModelDevi::compute_avg(VALUETYPE& dener, + const std::vector& all_energy) { + assert(all_energy.size() == numb_models); + if (numb_models == 0) { + return; + } + + dener = 0; + for (unsigned ii = 0; ii < numb_models; ++ii) { + dener += all_energy[ii]; + } + dener /= (VALUETYPE)(numb_models); +} + +template void DeepBaseModelDevi::compute_avg( + double& dener, const std::vector& all_energy); + +template void DeepBaseModelDevi::compute_avg( + float& dener, const std::vector& all_energy); + +template +void DeepBaseModelDevi::compute_avg( + std::vector& avg, + const std::vector>& xx) { + assert(xx.size() == numb_models); + if (numb_models == 0) { + return; + } + + avg.resize(xx[0].size()); + fill(avg.begin(), avg.end(), VALUETYPE(0.)); + + for (unsigned ii = 0; ii < numb_models; ++ii) { + for (unsigned jj = 0; jj < avg.size(); ++jj) { + avg[jj] += xx[ii][jj]; + } + } + + for (unsigned jj = 0; jj < avg.size(); ++jj) { + avg[jj] /= VALUETYPE(numb_models); + } +} + +template void DeepBaseModelDevi::compute_avg( + std::vector& avg, const std::vector>& xx); + +template void DeepBaseModelDevi::compute_avg( + std::vector& avg, const std::vector>& xx); + +template +void DeepBaseModelDevi::compute_std( + std::vector& std, + const std::vector& avg, + const std::vector>& xx, + const int& stride) { + assert(xx.size() == numb_models); + if (numb_models == 0) { + return; + } + + unsigned ndof = avg.size(); + unsigned nloc = ndof / stride; + assert(nloc * stride == ndof); + + std.resize(nloc); + fill(std.begin(), std.end(), VALUETYPE(0.)); + + for (unsigned ii = 0; ii < numb_models; ++ii) { + for (unsigned jj = 0; jj < nloc; ++jj) { + const VALUETYPE* tmp_f = &(xx[ii][static_cast(jj) * stride]); + const VALUETYPE* tmp_avg = &(avg[static_cast(jj) * stride]); + for (unsigned dd = 0; dd < stride; ++dd) { + VALUETYPE vdiff = tmp_f[dd] - tmp_avg[dd]; + std[jj] += vdiff * vdiff; + } + } + } + + for (unsigned jj = 0; jj < nloc; ++jj) { + std[jj] = sqrt(std[jj] / VALUETYPE(numb_models)); + } +} + +template void DeepBaseModelDevi::compute_std( + std::vector& std, + const std::vector& avg, + const std::vector>& xx, + const int& stride); + +template void DeepBaseModelDevi::compute_std( + std::vector& std, + const std::vector& avg, + const std::vector>& xx, + const int& stride); + +template +void DeepBaseModelDevi::compute_std_e( + std::vector& std, + const std::vector& avg, + const std::vector>& xx) { + compute_std(std, avg, xx, 1); +} + +template void DeepBaseModelDevi::compute_std_e( + std::vector& std, + const std::vector& avg, + const std::vector>& xx); + +template void DeepBaseModelDevi::compute_std_e( + std::vector& std, + const std::vector& avg, + const std::vector>& xx); + +template +void DeepBaseModelDevi::compute_std_f( + std::vector& std, + const std::vector& avg, + const std::vector>& xx) { + compute_std(std, avg, xx, 3); +} + +template void DeepBaseModelDevi::compute_std_f( + std::vector& std, + const std::vector& avg, + const std::vector>& xx); + +template void DeepBaseModelDevi::compute_std_f( + std::vector& std, + const std::vector& avg, + const std::vector>& xx); + +template +void DeepBaseModelDevi::compute_relative_std(std::vector& std, + const std::vector& avg, + const VALUETYPE eps, + const int& stride) { + unsigned ndof = avg.size(); + unsigned nloc = std.size(); + assert(nloc * stride == ndof); + + for (unsigned ii = 0; ii < nloc; ++ii) { + const VALUETYPE* tmp_avg = &(avg[static_cast(ii) * stride]); + VALUETYPE f_norm = 0.0; + for (unsigned dd = 0; dd < stride; ++dd) { + f_norm += tmp_avg[dd] * tmp_avg[dd]; + } + f_norm = sqrt(f_norm); + std[ii] /= f_norm + eps; + } +} + +template void DeepBaseModelDevi::compute_relative_std( + std::vector& std, + const std::vector& avg, + const double eps, + const int& stride); + +template void DeepBaseModelDevi::compute_relative_std( + std::vector& std, + const std::vector& avg, + const float eps, + const int& stride); + +template +void DeepBaseModelDevi::compute_relative_std_f( + std::vector& std, + const std::vector& avg, + const VALUETYPE eps) { + compute_relative_std(std, avg, eps, 3); +} + +template void DeepBaseModelDevi::compute_relative_std_f( + std::vector& std, const std::vector& avg, const double eps); + +template void DeepBaseModelDevi::compute_relative_std_f( + std::vector& std, const std::vector& avg, const float eps); diff --git a/source/api_cc/src/DeepPot.cc b/source/api_cc/src/DeepPot.cc index 7bad4108ed..3f0c374ca8 100644 --- a/source/api_cc/src/DeepPot.cc +++ b/source/api_cc/src/DeepPot.cc @@ -16,12 +16,12 @@ using namespace deepmd; -DeepPot::DeepPot() : inited(false) {} +DeepPot::DeepPot() { inited = false; } DeepPot::DeepPot(const std::string& model, const int& gpu_rank, - const std::string& file_content) - : inited(false) { + const std::string& file_content) { + inited = false; init(model, gpu_rank, file_content); } @@ -62,12 +62,11 @@ void DeepPot::init(const std::string& model, throw deepmd::deepmd_exception("Unknown file type"); } inited = true; + dpbase = (std::shared_ptr) + dp; // make sure the base funtions work } -void DeepPot::print_summary(const std::string& pre) const { - deepmd::print_summary(pre); -} - +// no nlist, no atomic : nframe template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, @@ -133,8 +132,10 @@ template void DeepPot::compute(std::vector& dener, const std::vector& dbox, const std::vector& fparam, const std::vector& aparam); +// above: no nlist, no atomic : nframe * precision // support spin +// no nlist, no atomic : nframe template void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, @@ -171,6 +172,7 @@ void DeepPot::compute_spin(std::vector& dener, false); } +// no nlist, no atomic : nframe * precision template void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dforce_mag_, @@ -215,6 +217,7 @@ template void DeepPot::compute_spin(std::vector& dener, const std::vector& fparam, const std::vector& aparam); +// nlist, no atomic : nframe template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, @@ -250,7 +253,7 @@ void DeepPot::compute(std::vector& dener, dp->computew(dener, dforce_, dvirial, datom_energy_, datom_virial_, dcoord_, datype_, dbox, nghost, lmp_list, ago, fparam_, aparam__, false); } - +// nlist, no atomic : nframe * precision template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dvirial, @@ -300,6 +303,7 @@ template void DeepPot::compute(std::vector& dener, const std::vector& aparam_); // support spin +// nlist, no atomic : nframe template void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, @@ -399,6 +403,7 @@ template void DeepPot::compute_spin(std::vector& dener, const std::vector& fparam, const std::vector& aparam_); +// no nlist, atomic : nframe template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, @@ -473,8 +478,10 @@ template void DeepPot::compute(std::vector& dener, const std::vector& dbox, const std::vector& fparam, const std::vector& aparam); +// above: no nlist, atomic : nframe * precision // support spin +// no nlist, atomic : nframe template void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, @@ -511,6 +518,7 @@ void DeepPot::compute_spin(std::vector& dener, datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, true); } +// no nlist, atomic : nframe * precision template void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dforce_mag_, @@ -563,6 +571,7 @@ template void DeepPot::compute_spin(std::vector& dener, const std::vector& fparam, const std::vector& aparam); +// nlist, atomic : nframe template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, @@ -600,6 +609,7 @@ void DeepPot::compute(std::vector& dener, datype_, dbox, nghost, lmp_list, ago, fparam_, aparam__, true); } +// nlist, atomic : nframe * precision template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dvirial, @@ -657,7 +667,7 @@ template void DeepPot::compute(std::vector& dener, const std::vector& aparam_); // support spin - +// nlist, atomic : nframe template void DeepPot::compute_spin(ENERGYTYPE& dener, std::vector& dforce_, @@ -930,29 +940,17 @@ template void DeepPot::compute_mixed_type( const std::vector& fparam, const std::vector& aparam); -double DeepPot::cutoff() const { return dp->cutoff(); } - -int DeepPot::numb_types() const { return dp->numb_types(); } - -int DeepPot::numb_types_spin() const { return dp->numb_types_spin(); } - -int DeepPot::dim_fparam() const { return dp->dim_fparam(); } - -int DeepPot::dim_aparam() const { return dp->dim_aparam(); } - -void DeepPot::get_type_map(std::string& type_map) { - dp->get_type_map(type_map); +DeepPotModelDevi::DeepPotModelDevi() { + inited = false; + numb_models = 0; } -bool DeepPot::is_aparam_nall() const { return dp->is_aparam_nall(); } - -DeepPotModelDevi::DeepPotModelDevi() : inited(false), numb_models(0) {} - DeepPotModelDevi::DeepPotModelDevi( const std::vector& models, const int& gpu_rank, - const std::vector& file_contents) - : inited(false), numb_models(0) { + const std::vector& file_contents) { + inited = false; + numb_models = 0; init(models, gpu_rank, file_contents); } @@ -972,13 +970,17 @@ void DeepPotModelDevi::init(const std::vector& models, throw deepmd::deepmd_exception("no model is specified"); } dps.resize(numb_models); + dpbases.resize(numb_models); for (unsigned int ii = 0; ii < numb_models; ++ii) { - dps[ii].init(models[ii], gpu_rank, - file_contents.size() > ii ? file_contents[ii] : ""); + dps[ii] = std::make_shared(); + dps[ii]->init(models[ii], gpu_rank, + file_contents.size() > ii ? file_contents[ii] : ""); + dpbases[ii] = dps[ii]; } inited = true; } +// no nlist, no atomic template void DeepPotModelDevi::compute(std::vector& all_energy, std::vector>& all_force, @@ -996,11 +998,12 @@ void DeepPotModelDevi::compute(std::vector& all_energy, all_force.resize(numb_models); all_virial.resize(numb_models); for (unsigned ii = 0; ii < numb_models; ++ii) { - dps[ii].compute(all_energy[ii], all_force[ii], all_virial[ii], dcoord_, - datype_, dbox, fparam, aparam_); + dps[ii]->compute(all_energy[ii], all_force[ii], all_virial[ii], dcoord_, + datype_, dbox, fparam, aparam_); } } +// no nlist, no atomic: precision template void DeepPotModelDevi::compute( std::vector& all_energy, std::vector>& all_force, @@ -1021,6 +1024,7 @@ template void DeepPotModelDevi::compute( const std::vector& fparam, const std::vector& aparam); +// no nlist, atomic template void DeepPotModelDevi::compute( std::vector& all_energy, @@ -1042,12 +1046,12 @@ void DeepPotModelDevi::compute( all_atom_energy.resize(numb_models); all_atom_virial.resize(numb_models); for (unsigned ii = 0; ii < numb_models; ++ii) { - dps[ii].compute(all_energy[ii], all_force[ii], all_virial[ii], - all_atom_energy[ii], all_atom_virial[ii], dcoord_, datype_, - dbox, fparam, aparam_); + dps[ii]->compute(all_energy[ii], all_force[ii], all_virial[ii], + all_atom_energy[ii], all_atom_virial[ii], dcoord_, datype_, + dbox, fparam, aparam_); } } - +// no nlist, atomic: precision template void DeepPotModelDevi::compute( std::vector& all_energy, std::vector>& all_force, @@ -1072,6 +1076,7 @@ template void DeepPotModelDevi::compute( const std::vector& fparam, const std::vector& aparam); +// nlist, no atomic template void DeepPotModelDevi::compute(std::vector& all_energy, std::vector>& all_force, @@ -1091,11 +1096,11 @@ void DeepPotModelDevi::compute(std::vector& all_energy, all_force.resize(numb_models); all_virial.resize(numb_models); for (unsigned ii = 0; ii < numb_models; ++ii) { - dps[ii].compute(all_energy[ii], all_force[ii], all_virial[ii], dcoord_, - datype_, dbox, nghost, lmp_list, ago, fparam, aparam_); + dps[ii]->compute(all_energy[ii], all_force[ii], all_virial[ii], dcoord_, + datype_, dbox, nghost, lmp_list, ago, fparam, aparam_); } } - +// nlist, no atomic: precision template void DeepPotModelDevi::compute( std::vector& all_energy, std::vector>& all_force, @@ -1123,6 +1128,7 @@ template void DeepPotModelDevi::compute( const std::vector& aparam); // support spin +// nlist, no atomic template void DeepPotModelDevi::compute_spin( std::vector& all_energy, @@ -1146,9 +1152,9 @@ void DeepPotModelDevi::compute_spin( all_force_mag.resize(numb_models); all_virial.resize(numb_models); for (unsigned ii = 0; ii < numb_models; ++ii) { - dps[ii].compute_spin(all_energy[ii], all_force[ii], all_force_mag[ii], - all_virial[ii], dcoord_, dspin_, datype_, dbox, nghost, - lmp_list, ago, fparam, aparam_); + dps[ii]->compute_spin(all_energy[ii], all_force[ii], all_force_mag[ii], + all_virial[ii], dcoord_, dspin_, datype_, dbox, + nghost, lmp_list, ago, fparam, aparam_); } } @@ -1183,6 +1189,7 @@ template void DeepPotModelDevi::compute_spin( const std::vector& fparam, const std::vector& aparam); +// nlist, atomic template void DeepPotModelDevi::compute( std::vector& all_energy, @@ -1207,12 +1214,13 @@ void DeepPotModelDevi::compute( all_atom_energy.resize(numb_models); all_atom_virial.resize(numb_models); for (unsigned ii = 0; ii < numb_models; ++ii) { - dps[ii].compute(all_energy[ii], all_force[ii], all_virial[ii], - all_atom_energy[ii], all_atom_virial[ii], dcoord_, datype_, - dbox, nghost, lmp_list, ago, fparam, aparam_); + dps[ii]->compute(all_energy[ii], all_force[ii], all_virial[ii], + all_atom_energy[ii], all_atom_virial[ii], dcoord_, datype_, + dbox, nghost, lmp_list, ago, fparam, aparam_); } } +// nlist, atomic : precision template void DeepPotModelDevi::compute( std::vector& all_energy, std::vector>& all_force, @@ -1244,6 +1252,7 @@ template void DeepPotModelDevi::compute( const std::vector& aparam); // support spin +// nlist, atomic template void DeepPotModelDevi::compute_spin( std::vector& all_energy, @@ -1271,10 +1280,10 @@ void DeepPotModelDevi::compute_spin( all_atom_energy.resize(numb_models); all_atom_virial.resize(numb_models); for (unsigned ii = 0; ii < numb_models; ++ii) { - dps[ii].compute_spin(all_energy[ii], all_force[ii], all_force_mag[ii], - all_virial[ii], all_atom_energy[ii], - all_atom_virial[ii], dcoord_, dspin_, datype_, dbox, - nghost, lmp_list, ago, fparam, aparam_); + dps[ii]->compute_spin(all_energy[ii], all_force[ii], all_force_mag[ii], + all_virial[ii], all_atom_energy[ii], + all_atom_virial[ii], dcoord_, dspin_, datype_, dbox, + nghost, lmp_list, ago, fparam, aparam_); } } @@ -1312,180 +1321,3 @@ template void DeepPotModelDevi::compute_spin( const int& ago, const std::vector& fparam, const std::vector& aparam); - -template -void DeepPotModelDevi::compute_avg(VALUETYPE& dener, - const std::vector& all_energy) { - assert(all_energy.size() == numb_models); - if (numb_models == 0) { - return; - } - - dener = 0; - for (unsigned ii = 0; ii < numb_models; ++ii) { - dener += all_energy[ii]; - } - dener /= (VALUETYPE)(numb_models); -} - -template void DeepPotModelDevi::compute_avg( - double& dener, const std::vector& all_energy); - -template void DeepPotModelDevi::compute_avg( - float& dener, const std::vector& all_energy); - -template -void DeepPotModelDevi::compute_avg( - std::vector& avg, - const std::vector>& xx) { - assert(xx.size() == numb_models); - if (numb_models == 0) { - return; - } - - avg.resize(xx[0].size()); - fill(avg.begin(), avg.end(), VALUETYPE(0.)); - - for (unsigned ii = 0; ii < numb_models; ++ii) { - for (unsigned jj = 0; jj < avg.size(); ++jj) { - avg[jj] += xx[ii][jj]; - } - } - - for (unsigned jj = 0; jj < avg.size(); ++jj) { - avg[jj] /= VALUETYPE(numb_models); - } -} - -template void DeepPotModelDevi::compute_avg( - std::vector& avg, const std::vector>& xx); - -template void DeepPotModelDevi::compute_avg( - std::vector& avg, const std::vector>& xx); - -template -void DeepPotModelDevi::compute_std( - std::vector& std, - const std::vector& avg, - const std::vector>& xx, - const int& stride) { - assert(xx.size() == numb_models); - if (numb_models == 0) { - return; - } - - unsigned ndof = avg.size(); - unsigned nloc = ndof / stride; - assert(nloc * stride == ndof); - - std.resize(nloc); - fill(std.begin(), std.end(), VALUETYPE(0.)); - - for (unsigned ii = 0; ii < numb_models; ++ii) { - for (unsigned jj = 0; jj < nloc; ++jj) { - const VALUETYPE* tmp_f = &(xx[ii][static_cast(jj) * stride]); - const VALUETYPE* tmp_avg = &(avg[static_cast(jj) * stride]); - for (unsigned dd = 0; dd < stride; ++dd) { - VALUETYPE vdiff = tmp_f[dd] - tmp_avg[dd]; - std[jj] += vdiff * vdiff; - } - } - } - - for (unsigned jj = 0; jj < nloc; ++jj) { - std[jj] = sqrt(std[jj] / VALUETYPE(numb_models)); - } -} - -template void DeepPotModelDevi::compute_std( - std::vector& std, - const std::vector& avg, - const std::vector>& xx, - const int& stride); - -template void DeepPotModelDevi::compute_std( - std::vector& std, - const std::vector& avg, - const std::vector>& xx, - const int& stride); - -template -void DeepPotModelDevi::compute_std_e( - std::vector& std, - const std::vector& avg, - const std::vector>& xx) { - compute_std(std, avg, xx, 1); -} - -template void DeepPotModelDevi::compute_std_e( - std::vector& std, - const std::vector& avg, - const std::vector>& xx); - -template void DeepPotModelDevi::compute_std_e( - std::vector& std, - const std::vector& avg, - const std::vector>& xx); - -template -void DeepPotModelDevi::compute_std_f( - std::vector& std, - const std::vector& avg, - const std::vector>& xx) { - compute_std(std, avg, xx, 3); -} - -template void DeepPotModelDevi::compute_std_f( - std::vector& std, - const std::vector& avg, - const std::vector>& xx); - -template void DeepPotModelDevi::compute_std_f( - std::vector& std, - const std::vector& avg, - const std::vector>& xx); - -template -void DeepPotModelDevi::compute_relative_std(std::vector& std, - const std::vector& avg, - const VALUETYPE eps, - const int& stride) { - unsigned ndof = avg.size(); - unsigned nloc = std.size(); - assert(nloc * stride == ndof); - - for (unsigned ii = 0; ii < nloc; ++ii) { - const VALUETYPE* tmp_avg = &(avg[static_cast(ii) * stride]); - VALUETYPE f_norm = 0.0; - for (unsigned dd = 0; dd < stride; ++dd) { - f_norm += tmp_avg[dd] * tmp_avg[dd]; - } - f_norm = sqrt(f_norm); - std[ii] /= f_norm + eps; - } -} - -template void DeepPotModelDevi::compute_relative_std( - std::vector& std, - const std::vector& avg, - const double eps, - const int& stride); - -template void DeepPotModelDevi::compute_relative_std( - std::vector& std, - const std::vector& avg, - const float eps, - const int& stride); - -template -void DeepPotModelDevi::compute_relative_std_f(std::vector& std, - const std::vector& avg, - const VALUETYPE eps) { - compute_relative_std(std, avg, eps, 3); -} - -template void DeepPotModelDevi::compute_relative_std_f( - std::vector& std, const std::vector& avg, const double eps); - -template void DeepPotModelDevi::compute_relative_std_f( - std::vector& std, const std::vector& avg, const float eps); diff --git a/source/api_cc/src/DeepSpin.cc b/source/api_cc/src/DeepSpin.cc new file mode 100644 index 0000000000..b79e166efe --- /dev/null +++ b/source/api_cc/src/DeepSpin.cc @@ -0,0 +1,627 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#include "DeepSpin.h" + +#include +#include + +#include "AtomMap.h" +#include "common.h" +#ifdef BUILD_TENSORFLOW +#include "DeepSpinTF.h" +#endif +#ifdef BUILD_PYTORCH +#include "DeepSpinPT.h" +#endif +#include "device.h" + +using namespace deepmd; + +DeepSpin::DeepSpin() { inited = false; } + +DeepSpin::DeepSpin(const std::string& model, + const int& gpu_rank, + const std::string& file_content) { + inited = false; + init(model, gpu_rank, file_content); +} + +DeepSpin::~DeepSpin() {} + +void DeepSpin::init(const std::string& model, + const int& gpu_rank, + const std::string& file_content) { + if (inited) { + std::cerr << "WARNING: deepmd-kit should not be initialized twice, do " + "nothing at the second call of initializer" + << std::endl; + return; + } + DPBackend backend; + if (model.length() >= 4 && model.substr(model.length() - 4) == ".pth") { + backend = deepmd::DPBackend::PyTorch; + } else if (model.length() >= 3 && model.substr(model.length() - 3) == ".pb") { + backend = deepmd::DPBackend::TensorFlow; + } else { + throw deepmd::deepmd_exception("Unsupported model file format"); + } + if (deepmd::DPBackend::TensorFlow == backend) { +#ifdef BUILD_TENSORFLOW + dp = std::make_shared(model, gpu_rank, file_content); +#else + throw deepmd::deepmd_exception("TensorFlow backend is not built"); +#endif + } else if (deepmd::DPBackend::PyTorch == backend) { +#ifdef BUILD_PYTORCH + dp = std::make_shared(model, gpu_rank, file_content); +#else + throw deepmd::deepmd_exception("PyTorch backend is not built"); +#endif + } else if (deepmd::DPBackend::Paddle == backend) { + throw deepmd::deepmd_exception("PaddlePaddle backend is not supported yet"); + } else { + throw deepmd::deepmd_exception("Unknown file type"); + } + inited = true; + dpbase = dp; +} + +// support spin +// no nlist, no atomic : nframe +template +void DeepSpin::compute_spin(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_) { + std::vector dener_; + std::vector datom_energy_, datom_virial_; + dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, + datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, + false); + dener = dener_[0]; +} + +template +void DeepSpin::compute_spin(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_) { + std::vector datom_energy_, datom_virial_; + dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, + datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, + false); +} + +// no nlist, no atomic : nframe * precision +template void DeepSpin::compute_spin(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepSpin::compute_spin(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepSpin::compute_spin(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepSpin::compute_spin(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +// support spin +// nlist, no atomic : nframe +template +void DeepSpin::compute_spin(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__) { + std::vector dener_; + std::vector datom_energy_, datom_virial_; + dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, + datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, + ago, fparam_, aparam__, false); + dener = dener_[0]; +} + +template +void DeepSpin::compute_spin(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__) { + std::vector datom_energy_, datom_virial_; + dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, + datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, + ago, fparam_, aparam__, false); +} + +// nlist, no atomic : nframe * precision +template void DeepSpin::compute_spin( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepSpin::compute_spin(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepSpin::compute_spin( + std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepSpin::compute_spin(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +// support spin +// no nlist, atomic : nframe +template +void DeepSpin::compute_spin(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_) { + std::vector dener_; + dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, + datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, + true); + dener = dener_[0]; +} +template +void DeepSpin::compute_spin(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_) { + dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, + datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, + true); +} +// no nlist, atomic : nframe * precision +template void DeepSpin::compute_spin(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepSpin::compute_spin(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepSpin::compute_spin(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepSpin::compute_spin(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +// support spin +// nlist, atomic : nframe +template +void DeepSpin::compute_spin(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__) { + std::vector dener_; + dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, + datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, + ago, fparam_, aparam__, true); + dener = dener_[0]; +} +template +void DeepSpin::compute_spin(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__) { + dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, + datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, + ago, fparam_, aparam__, true); +} +// nlist, atomic : nframe * precision +template void DeepSpin::compute_spin( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepSpin::compute_spin(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepSpin::compute_spin( + std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepSpin::compute_spin(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +DeepSpinModelDevi::DeepSpinModelDevi() { + inited = false; + numb_models = 0; +} + +DeepSpinModelDevi::DeepSpinModelDevi( + const std::vector& models, + const int& gpu_rank, + const std::vector& file_contents) { + inited = false; + numb_models = 0; + init(models, gpu_rank, file_contents); +} + +DeepSpinModelDevi::~DeepSpinModelDevi() {} + +void DeepSpinModelDevi::init(const std::vector& models, + const int& gpu_rank, + const std::vector& file_contents) { + if (inited) { + std::cerr << "WARNING: deepmd-kit should not be initialized twice, do " + "nothing at the second call of initializer" + << std::endl; + return; + } + numb_models = models.size(); + if (numb_models == 0) { + throw deepmd::deepmd_exception("no model is specified"); + } + dps.resize(numb_models); + dpbases.resize(numb_models); + for (unsigned int ii = 0; ii < numb_models; ++ii) { + dps[ii] = std::make_shared(); + dps[ii]->init(models[ii], gpu_rank, + file_contents.size() > ii ? file_contents[ii] : ""); + dpbases[ii] = dps[ii]; + } + inited = true; +} + +// support spin +// nlist, no atomic +template +void DeepSpinModelDevi::compute_spin( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_) { + if (numb_models == 0) { + return; + } + all_energy.resize(numb_models); + all_force.resize(numb_models); + all_force_mag.resize(numb_models); + all_virial.resize(numb_models); + for (unsigned ii = 0; ii < numb_models; ++ii) { + dps[ii]->compute_spin(all_energy[ii], all_force[ii], all_force_mag[ii], + all_virial[ii], dcoord_, dspin_, datype_, dbox, + nghost, lmp_list, ago, fparam, aparam_); + } +} + +// nlist, no atomic: precision +template void DeepSpinModelDevi::compute_spin( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepSpinModelDevi::compute_spin( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam); + +// support spin +// nlist, atomic +template +void DeepSpinModelDevi::compute_spin( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_) { + if (numb_models == 0) { + return; + } + all_energy.resize(numb_models); + all_force.resize(numb_models); + all_force_mag.resize(numb_models); + all_virial.resize(numb_models); + all_atom_energy.resize(numb_models); + all_atom_virial.resize(numb_models); + for (unsigned ii = 0; ii < numb_models; ++ii) { + dps[ii]->compute_spin(all_energy[ii], all_force[ii], all_force_mag[ii], + all_virial[ii], all_atom_energy[ii], + all_atom_virial[ii], dcoord_, dspin_, datype_, dbox, + nghost, lmp_list, ago, fparam, aparam_); + } +} + +// nlist, atomic : precision +template void DeepSpinModelDevi::compute_spin( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepSpinModelDevi::compute_spin( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam); diff --git a/source/api_cc/src/DeepSpinPT.cc b/source/api_cc/src/DeepSpinPT.cc new file mode 100644 index 0000000000..08e9a3023e --- /dev/null +++ b/source/api_cc/src/DeepSpinPT.cc @@ -0,0 +1,574 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#ifdef BUILD_PYTORCH +#include "DeepSpinPT.h" + +#include + +#include + +#include "common.h" +#include "device.h" +#include "errors.h" + +using namespace deepmd; + +void DeepSpinPT::translate_error(std::function f) { + try { + f(); + // it seems that libtorch may throw different types of exceptions which are + // inherbited from different base classes + // https://github.com/pytorch/pytorch/blob/13316a8d4642454012d34da0d742f1ba93fc0667/torch/csrc/jit/runtime/interpreter.cpp#L924-L939 + } catch (const c10::Error& e) { + throw deepmd::deepmd_exception("DeePMD-kit PyTorch backend error: " + + std::string(e.what())); + } catch (const torch::jit::JITException& e) { + throw deepmd::deepmd_exception("DeePMD-kit PyTorch backend JIT error: " + + std::string(e.what())); + } catch (const std::runtime_error& e) { + throw deepmd::deepmd_exception("DeePMD-kit PyTorch backend error: " + + std::string(e.what())); + } +} + +torch::Tensor createNlistTensor2(const std::vector>& data) { + std::vector row_tensors; + + for (const auto& row : data) { + torch::Tensor row_tensor = torch::tensor(row, torch::kInt32).unsqueeze(0); + row_tensors.push_back(row_tensor); + } + + torch::Tensor tensor; + if (row_tensors.size() > 0) { + tensor = torch::cat(row_tensors, 0).unsqueeze(0); + } else { + tensor = torch::empty({1, 0, 0}, torch::kInt32); + } + return tensor; +} +DeepSpinPT::DeepSpinPT() : inited(false) {} +DeepSpinPT::DeepSpinPT(const std::string& model, + const int& gpu_rank, + const std::string& file_content) + : inited(false) { + try { + translate_error([&] { init(model, gpu_rank, file_content); }); + } catch (...) { + // Clean up and rethrow, as the destructor will not be called + throw; + } +} +void DeepSpinPT::init(const std::string& model, + const int& gpu_rank, + const std::string& file_content) { + if (inited) { + std::cerr << "WARNING: deepmd-kit should not be initialized twice, do " + "nothing at the second call of initializer" + << std::endl; + return; + } + deepmd::load_op_library(); + int gpu_num = torch::cuda::device_count(); + if (gpu_num > 0) { + gpu_id = gpu_rank % gpu_num; + } else { + gpu_id = 0; + } + torch::Device device(torch::kCUDA, gpu_id); + gpu_enabled = torch::cuda::is_available(); + if (!gpu_enabled) { + device = torch::Device(torch::kCPU); + std::cout << "load model from: " << model << " to cpu " << std::endl; + } else { +#if GOOGLE_CUDA || TENSORFLOW_USE_ROCM + DPErrcheck(DPSetDevice(gpu_id)); +#endif // GOOGLE_CUDA || TENSORFLOW_USE_ROCM + std::cout << "load model from: " << model << " to gpu " << gpu_id + << std::endl; + } + std::unordered_map metadata = {{"type", ""}}; + module = torch::jit::load(model, device, metadata); + do_message_passing = module.run_method("has_message_passing").toBool(); + torch::jit::FusionStrategy strategy; + strategy = {{torch::jit::FusionBehavior::DYNAMIC, 10}}; + torch::jit::setFusionStrategy(strategy); + + get_env_nthreads(num_intra_nthreads, + num_inter_nthreads); // need to be fixed as + // DP_INTRA_OP_PARALLELISM_THREADS + if (num_inter_nthreads) { + try { + at::set_num_interop_threads(num_inter_nthreads); + } catch (...) { + } + } + if (num_intra_nthreads) { + try { + at::set_num_threads(num_intra_nthreads); + } catch (...) { + } + } + + auto rcut_ = module.run_method("get_rcut").toDouble(); + rcut = static_cast(rcut_); + ntypes = module.run_method("get_ntypes").toInt(); + ntypes_spin = 0; + dfparam = module.run_method("get_dim_fparam").toInt(); + daparam = module.run_method("get_dim_aparam").toInt(); + aparam_nall = module.run_method("is_aparam_nall").toBool(); + inited = true; +} +DeepSpinPT::~DeepSpinPT() {} + +template +void DeepSpinPT::compute(ENERGYVTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + torch::Device device(torch::kCUDA, gpu_id); + if (!gpu_enabled) { + device = torch::Device(torch::kCPU); + } + int natoms = atype.size(); + auto options = torch::TensorOptions().dtype(torch::kFloat64); + torch::ScalarType floatType = torch::kFloat64; + if (std::is_same_v) { + options = torch::TensorOptions().dtype(torch::kFloat32); + floatType = torch::kFloat32; + } + auto int32_option = + torch::TensorOptions().device(torch::kCPU).dtype(torch::kInt32); + auto int_option = + torch::TensorOptions().device(torch::kCPU).dtype(torch::kInt64); + // select real atoms + std::vector dcoord, dforce, dforce_mag, aparam_, datom_energy, + datom_virial; + std::vector datype, fwd_map, bkw_map; + int nghost_real, nall_real, nloc_real; + int nall = natoms; + select_real_atoms_coord(dcoord, datype, aparam_, nghost_real, fwd_map, + bkw_map, nall_real, nloc_real, coord, atype, aparam, + nghost, ntypes, 1, daparam, nall, aparam_nall); + int nloc = nall_real - nghost_real; + int nframes = 1; + std::vector coord_wrapped = dcoord; + at::Tensor coord_wrapped_Tensor = + torch::from_blob(coord_wrapped.data(), {1, nall_real, 3}, options) + .to(device); + std::vector spin_wrapped = spin; + at::Tensor spin_wrapped_Tensor = + torch::from_blob(spin_wrapped.data(), {1, nall_real, 3}, options) + .to(device); + std::vector atype_64(datype.begin(), datype.end()); + at::Tensor atype_Tensor = + torch::from_blob(atype_64.data(), {1, nall_real}, int_option).to(device); + c10::optional mapping_tensor; + if (ago == 0) { + nlist_data.copy_from_nlist(lmp_list); + nlist_data.shuffle_exclude_empty(fwd_map); + nlist_data.padding(); + if (do_message_passing == 1 && nghost > 0) { + int nswap = lmp_list.nswap; + torch::Tensor sendproc_tensor = + torch::from_blob(lmp_list.sendproc, {nswap}, int32_option); + torch::Tensor recvproc_tensor = + torch::from_blob(lmp_list.recvproc, {nswap}, int32_option); + torch::Tensor firstrecv_tensor = + torch::from_blob(lmp_list.firstrecv, {nswap}, int32_option); + torch::Tensor recvnum_tensor = + torch::from_blob(lmp_list.recvnum, {nswap}, int32_option); + torch::Tensor sendnum_tensor = + torch::from_blob(lmp_list.sendnum, {nswap}, int32_option); + torch::Tensor communicator_tensor = torch::from_blob( + const_cast(lmp_list.world), {1}, torch::kInt64); + // torch::Tensor communicator_tensor = + // torch::tensor(lmp_list.world, int32_option); + torch::Tensor nswap_tensor = torch::tensor(nswap, int32_option); + int total_send = + std::accumulate(lmp_list.sendnum, lmp_list.sendnum + nswap, 0); + torch::Tensor sendlist_tensor = + torch::from_blob(lmp_list.sendlist, {total_send}, int32_option); + torch::Tensor has_spin = torch::tensor({1}, int32_option); + comm_dict.insert("send_list", sendlist_tensor); + comm_dict.insert("send_proc", sendproc_tensor); + comm_dict.insert("recv_proc", recvproc_tensor); + comm_dict.insert("send_num", sendnum_tensor); + comm_dict.insert("recv_num", recvnum_tensor); + comm_dict.insert("communicator", communicator_tensor); + comm_dict.insert("has_spin", has_spin); + } + if (do_message_passing == 1 && nghost == 0) { + // for the situation that no ghost atoms (e.g. serial nopbc) + // set the mapping arange(nloc) is enough + auto option = torch::TensorOptions().device(device).dtype(torch::kInt64); + mapping_tensor = at::arange(nloc_real, option).unsqueeze(0); + } + } + at::Tensor firstneigh = createNlistTensor2(nlist_data.jlist); + firstneigh_tensor = firstneigh.to(torch::kInt64).to(device); + bool do_atom_virial_tensor = atomic; + c10::optional fparam_tensor; + if (!fparam.empty()) { + fparam_tensor = + torch::from_blob(const_cast(fparam.data()), + {1, static_cast(fparam.size())}, options) + .to(device); + } + c10::optional aparam_tensor; + if (!aparam_.empty()) { + aparam_tensor = + torch::from_blob( + const_cast(aparam_.data()), + {1, lmp_list.inum, + static_cast(aparam_.size()) / lmp_list.inum}, + options) + .to(device); + } + c10::Dict outputs = + (do_message_passing == 1 && nghost > 0) + ? module + .run_method("forward_lower", coord_wrapped_Tensor, atype_Tensor, + spin_wrapped_Tensor, firstneigh_tensor, + mapping_tensor, fparam_tensor, aparam_tensor, + do_atom_virial_tensor, comm_dict) + .toGenericDict() + : module + .run_method("forward_lower", coord_wrapped_Tensor, atype_Tensor, + spin_wrapped_Tensor, firstneigh_tensor, + mapping_tensor, fparam_tensor, aparam_tensor, + do_atom_virial_tensor) + .toGenericDict(); + c10::IValue energy_ = outputs.at("energy"); + c10::IValue force_ = outputs.at("extended_force"); + c10::IValue force_mag_ = outputs.at("extended_force_mag"); + // spin model not suported yet + // c10::IValue virial_ = outputs.at("virial"); + torch::Tensor flat_energy_ = energy_.toTensor().view({-1}); + torch::Tensor cpu_energy_ = flat_energy_.to(torch::kCPU); + ener.assign(cpu_energy_.data_ptr(), + cpu_energy_.data_ptr() + cpu_energy_.numel()); + torch::Tensor flat_force_ = force_.toTensor().view({-1}).to(floatType); + torch::Tensor cpu_force_ = flat_force_.to(torch::kCPU); + dforce.assign(cpu_force_.data_ptr(), + cpu_force_.data_ptr() + cpu_force_.numel()); + torch::Tensor flat_force_mag_ = + force_mag_.toTensor().view({-1}).to(floatType); + torch::Tensor cpu_force_mag_ = flat_force_mag_.to(torch::kCPU); + dforce_mag.assign( + cpu_force_mag_.data_ptr(), + cpu_force_mag_.data_ptr() + cpu_force_mag_.numel()); + // spin model not suported yet + // torch::Tensor flat_virial_ = virial_.toTensor().view({-1}).to(floatType); + // torch::Tensor cpu_virial_ = flat_virial_.to(torch::kCPU); + // virial.assign(cpu_virial_.data_ptr(), + // cpu_virial_.data_ptr() + cpu_virial_.numel()); + + // bkw map + force.resize(static_cast(nframes) * fwd_map.size() * 3); + force_mag.resize(static_cast(nframes) * fwd_map.size() * 3); + select_map(force, dforce, bkw_map, 3, nframes, fwd_map.size(), + nall_real); + select_map(force_mag, dforce_mag, bkw_map, 3, nframes, + fwd_map.size(), nall_real); + if (atomic) { + // spin model not suported yet + // c10::IValue atom_virial_ = outputs.at("extended_virial"); + c10::IValue atom_energy_ = outputs.at("atom_energy"); + torch::Tensor flat_atom_energy_ = + atom_energy_.toTensor().view({-1}).to(floatType); + torch::Tensor cpu_atom_energy_ = flat_atom_energy_.to(torch::kCPU); + datom_energy.resize(nall_real, + 0.0); // resize to nall to be consistenet with TF. + datom_energy.assign( + cpu_atom_energy_.data_ptr(), + cpu_atom_energy_.data_ptr() + cpu_atom_energy_.numel()); + // spin model not suported yet + // torch::Tensor flat_atom_virial_ = + // atom_virial_.toTensor().view({-1}).to(floatType); + // torch::Tensor cpu_atom_virial_ = flat_atom_virial_.to(torch::kCPU); + // datom_virial.assign( + // cpu_atom_virial_.data_ptr(), + // cpu_atom_virial_.data_ptr() + cpu_atom_virial_.numel()); + atom_energy.resize(static_cast(nframes) * fwd_map.size()); + // atom_virial.resize(static_cast(nframes) * fwd_map.size() * 9); + select_map(atom_energy, datom_energy, bkw_map, 1, nframes, + fwd_map.size(), nall_real); + // select_map(atom_virial, datom_virial, bkw_map, 9, nframes, + // fwd_map.size(), nall_real); + } +} +template void DeepSpinPT::compute>( + std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); +template void DeepSpinPT::compute>( + std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + +template +void DeepSpinPT::compute(ENERGYVTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + torch::Device device(torch::kCUDA, gpu_id); + if (!gpu_enabled) { + device = torch::Device(torch::kCPU); + } + std::vector coord_wrapped = coord; + std::vector spin_wrapped = spin; + int natoms = atype.size(); + auto options = torch::TensorOptions().dtype(torch::kFloat64); + torch::ScalarType floatType = torch::kFloat64; + if (std::is_same_v) { + options = torch::TensorOptions().dtype(torch::kFloat32); + floatType = torch::kFloat32; + } + auto int_options = torch::TensorOptions().dtype(torch::kInt64); + int nframes = 1; + std::vector inputs; + at::Tensor coord_wrapped_Tensor = + torch::from_blob(coord_wrapped.data(), {1, natoms, 3}, options) + .to(device); + inputs.push_back(coord_wrapped_Tensor); + std::vector atype_64(atype.begin(), atype.end()); + at::Tensor atype_Tensor = + torch::from_blob(atype_64.data(), {1, natoms}, int_options).to(device); + inputs.push_back(atype_Tensor); + at::Tensor spin_wrapped_Tensor = + torch::from_blob(spin_wrapped.data(), {1, natoms, 3}, options).to(device); + inputs.push_back(spin_wrapped_Tensor); + c10::optional box_Tensor; + if (!box.empty()) { + box_Tensor = + torch::from_blob(const_cast(box.data()), {1, 9}, options) + .to(device); + } + inputs.push_back(box_Tensor); + c10::optional fparam_tensor; + if (!fparam.empty()) { + fparam_tensor = + torch::from_blob(const_cast(fparam.data()), + {1, static_cast(fparam.size())}, options) + .to(device); + } + inputs.push_back(fparam_tensor); + c10::optional aparam_tensor; + if (!aparam.empty()) { + aparam_tensor = + torch::from_blob( + const_cast(aparam.data()), + {1, natoms, static_cast(aparam.size()) / natoms}, + options) + .to(device); + } + inputs.push_back(aparam_tensor); + bool do_atom_virial_tensor = atomic; + inputs.push_back(do_atom_virial_tensor); + c10::Dict outputs = + module.forward(inputs).toGenericDict(); + c10::IValue energy_ = outputs.at("energy"); + c10::IValue force_ = outputs.at("force"); + c10::IValue force_mag_ = outputs.at("force_mag"); + // spin model not suported yet + // c10::IValue virial_ = outputs.at("virial"); + torch::Tensor flat_energy_ = energy_.toTensor().view({-1}); + torch::Tensor cpu_energy_ = flat_energy_.to(torch::kCPU); + ener.assign(cpu_energy_.data_ptr(), + cpu_energy_.data_ptr() + cpu_energy_.numel()); + torch::Tensor flat_force_ = force_.toTensor().view({-1}).to(floatType); + torch::Tensor cpu_force_ = flat_force_.to(torch::kCPU); + force.assign(cpu_force_.data_ptr(), + cpu_force_.data_ptr() + cpu_force_.numel()); + torch::Tensor flat_force_mag_ = + force_mag_.toTensor().view({-1}).to(floatType); + torch::Tensor cpu_force_mag_ = flat_force_mag_.to(torch::kCPU); + force_mag.assign( + cpu_force_mag_.data_ptr(), + cpu_force_mag_.data_ptr() + cpu_force_mag_.numel()); + // spin model not suported yet + // torch::Tensor flat_virial_ = virial_.toTensor().view({-1}).to(floatType); + // torch::Tensor cpu_virial_ = flat_virial_.to(torch::kCPU); + // virial.assign(cpu_virial_.data_ptr(), + // cpu_virial_.data_ptr() + cpu_virial_.numel()); + if (atomic) { + // c10::IValue atom_virial_ = outputs.at("atom_virial"); + c10::IValue atom_energy_ = outputs.at("atom_energy"); + torch::Tensor flat_atom_energy_ = + atom_energy_.toTensor().view({-1}).to(floatType); + torch::Tensor cpu_atom_energy_ = flat_atom_energy_.to(torch::kCPU); + atom_energy.assign( + cpu_atom_energy_.data_ptr(), + cpu_atom_energy_.data_ptr() + cpu_atom_energy_.numel()); + // torch::Tensor flat_atom_virial_ = + // atom_virial_.toTensor().view({-1}).to(floatType); + // torch::Tensor cpu_atom_virial_ = flat_atom_virial_.to(torch::kCPU); + // atom_virial.assign( + // cpu_atom_virial_.data_ptr(), + // cpu_atom_virial_.data_ptr() + cpu_atom_virial_.numel()); + } +} + +template void DeepSpinPT::compute>( + std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); +template void DeepSpinPT::compute>( + std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); +void DeepSpinPT::get_type_map(std::string& type_map) { + auto ret = module.run_method("get_type_map").toList(); + for (const torch::IValue& element : ret) { + type_map += torch::str(element); // Convert each element to a string + type_map += " "; // Add a space between elements + } +} + +// forward to template method +void DeepSpinPT::computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + translate_error([&] { + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, + spin, atype, box, fparam, aparam, atomic); + }); +} +void DeepSpinPT::computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + translate_error([&] { + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, + spin, atype, box, fparam, aparam, atomic); + }); +} +void DeepSpinPT::computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + translate_error([&] { + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, + spin, atype, box, nghost, inlist, ago, fparam, aparam, atomic); + }); +} +void DeepSpinPT::computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + translate_error([&] { + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, + spin, atype, box, nghost, inlist, ago, fparam, aparam, atomic); + }); +} +#endif diff --git a/source/api_cc/src/DeepSpinTF.cc b/source/api_cc/src/DeepSpinTF.cc new file mode 100644 index 0000000000..ea110ebbf7 --- /dev/null +++ b/source/api_cc/src/DeepSpinTF.cc @@ -0,0 +1,1261 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#ifdef BUILD_TENSORFLOW +#include "DeepSpinTF.h" + +#include +#include + +#include "AtomMap.h" +#include "common.h" +#include "device.h" + +using namespace tensorflow; +using namespace deepmd; + +// start multiple frames + +template +static void run_model( + std::vector& dener, + std::vector& dforce_, + std::vector& dvirial, + Session* session, + const std::vector>& input_tensors, + const AtomMap& atommap, + const int nframes, + const int nghost = 0) { + unsigned nloc = atommap.get_type().size(); + unsigned nall = nloc + nghost; + dener.resize(nframes); + if (nloc == 0) { + // no backward map needed + // dforce of size nall * 3 + dforce_.resize(static_cast(nframes) * nall * 3); + fill(dforce_.begin(), dforce_.end(), (VALUETYPE)0.0); + // dvirial of size 9 + dvirial.resize(static_cast(nframes) * 9); + fill(dvirial.begin(), dvirial.end(), (VALUETYPE)0.0); + return; + } + + std::vector output_tensors; + check_status(session->Run( + input_tensors, {"o_energy", "o_force", "o_atom_energy", "o_atom_virial"}, + {}, &output_tensors)); + + Tensor output_e = output_tensors[0]; + Tensor output_f = output_tensors[1]; + Tensor output_av = output_tensors[3]; + + auto oe = output_e.flat(); + auto of = output_f.flat(); + auto oav = output_av.flat(); + + std::vector dforce(static_cast(nframes) * 3 * nall); + dvirial.resize(static_cast(nframes) * 9); + for (int ii = 0; ii < nframes; ++ii) { + dener[ii] = oe(ii); + } + for (size_t ii = 0; ii < static_cast(nframes) * nall * 3; ++ii) { + dforce[ii] = of(ii); + } + // set dvirial to zero, prevent input vector is not zero (#1123) + std::fill(dvirial.begin(), dvirial.end(), (VALUETYPE)0.); + for (int kk = 0; kk < nframes; ++kk) { + for (int ii = 0; ii < nall; ++ii) { + dvirial[kk * 9 + 0] += (VALUETYPE)1.0 * oav(kk * nall * 9 + 9 * ii + 0); + dvirial[kk * 9 + 1] += (VALUETYPE)1.0 * oav(kk * nall * 9 + 9 * ii + 1); + dvirial[kk * 9 + 2] += (VALUETYPE)1.0 * oav(kk * nall * 9 + 9 * ii + 2); + dvirial[kk * 9 + 3] += (VALUETYPE)1.0 * oav(kk * nall * 9 + 9 * ii + 3); + dvirial[kk * 9 + 4] += (VALUETYPE)1.0 * oav(kk * nall * 9 + 9 * ii + 4); + dvirial[kk * 9 + 5] += (VALUETYPE)1.0 * oav(kk * nall * 9 + 9 * ii + 5); + dvirial[kk * 9 + 6] += (VALUETYPE)1.0 * oav(kk * nall * 9 + 9 * ii + 6); + dvirial[kk * 9 + 7] += (VALUETYPE)1.0 * oav(kk * nall * 9 + 9 * ii + 7); + dvirial[kk * 9 + 8] += (VALUETYPE)1.0 * oav(kk * nall * 9 + 9 * ii + 8); + } + } + dforce_ = dforce; + atommap.backward(dforce_.begin(), dforce.begin(), 3, nframes, + nall); +} + +template void run_model( + std::vector& dener, + std::vector& dforce_, + std::vector& dvirial, + Session* session, + const std::vector>& input_tensors, + const AtomMap& atommap, + const int nframes, + const int nghost); + +template void run_model( + std::vector& dener, + std::vector& dforce_, + std::vector& dvirial, + Session* session, + const std::vector>& input_tensors, + const AtomMap& atommap, + const int nframes, + const int nghost); + +template void run_model( + std::vector& dener, + std::vector& dforce_, + std::vector& dvirial, + Session* session, + const std::vector>& input_tensors, + const AtomMap& atommap, + const int nframes, + const int nghost); + +template void run_model( + std::vector& dener, + std::vector& dforce_, + std::vector& dvirial, + Session* session, + const std::vector>& input_tensors, + const AtomMap& atommap, + const int nframes, + const int nghost); + +template +static void run_model( + std::vector& dener, + std::vector& dforce_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + Session* session, + const std::vector>& input_tensors, + const deepmd::AtomMap& atommap, + const int& nframes, + const int& nghost = 0) { + unsigned nloc = atommap.get_type().size(); + unsigned nall = nloc + nghost; + dener.resize(nframes); + if (nloc == 0) { + // no backward map needed + // dforce of size nall * 3 + dforce_.resize(static_cast(nframes) * nall * 3); + fill(dforce_.begin(), dforce_.end(), (VALUETYPE)0.0); + // dvirial of size 9 + dvirial.resize(static_cast(nframes) * 9); + fill(dvirial.begin(), dvirial.end(), (VALUETYPE)0.0); + // datom_energy_ of size nall + datom_energy_.resize(static_cast(nframes) * nall); + fill(datom_energy_.begin(), datom_energy_.end(), (VALUETYPE)0.0); + // datom_virial_ of size nall * 9 + datom_virial_.resize(static_cast(nframes) * nall * 9); + fill(datom_virial_.begin(), datom_virial_.end(), (VALUETYPE)0.0); + return; + } + std::vector output_tensors; + + check_status(session->Run( + input_tensors, {"o_energy", "o_force", "o_atom_energy", "o_atom_virial"}, + {}, &output_tensors)); + + Tensor output_e = output_tensors[0]; + Tensor output_f = output_tensors[1]; + Tensor output_ae = output_tensors[2]; + Tensor output_av = output_tensors[3]; + + auto oe = output_e.flat(); + auto of = output_f.flat(); + auto oae = output_ae.flat(); + auto oav = output_av.flat(); + + std::vector dforce(static_cast(nframes) * 3 * nall); + std::vector datom_energy(static_cast(nframes) * nall, 0); + std::vector datom_virial(static_cast(nframes) * 9 * nall); + dvirial.resize(static_cast(nframes) * 9); + for (int ii = 0; ii < nframes; ++ii) { + dener[ii] = oe(ii); + } + for (size_t ii = 0; ii < static_cast(nframes) * nall * 3; ++ii) { + dforce[ii] = of(ii); + } + for (int ii = 0; ii < nframes; ++ii) { + for (int jj = 0; jj < nloc; ++jj) { + datom_energy[ii * nall + jj] = oae(ii * nloc + jj); + } + } + for (size_t ii = 0; ii < static_cast(nframes) * nall * 9; ++ii) { + datom_virial[ii] = oav(ii); + } + // set dvirial to zero, prevent input vector is not zero (#1123) + std::fill(dvirial.begin(), dvirial.end(), (VALUETYPE)0.); + for (int kk = 0; kk < nframes; ++kk) { + for (int ii = 0; ii < nall; ++ii) { + dvirial[kk * 9 + 0] += + (VALUETYPE)1.0 * datom_virial[kk * nall * 9 + 9 * ii + 0]; + dvirial[kk * 9 + 1] += + (VALUETYPE)1.0 * datom_virial[kk * nall * 9 + 9 * ii + 1]; + dvirial[kk * 9 + 2] += + (VALUETYPE)1.0 * datom_virial[kk * nall * 9 + 9 * ii + 2]; + dvirial[kk * 9 + 3] += + (VALUETYPE)1.0 * datom_virial[kk * nall * 9 + 9 * ii + 3]; + dvirial[kk * 9 + 4] += + (VALUETYPE)1.0 * datom_virial[kk * nall * 9 + 9 * ii + 4]; + dvirial[kk * 9 + 5] += + (VALUETYPE)1.0 * datom_virial[kk * nall * 9 + 9 * ii + 5]; + dvirial[kk * 9 + 6] += + (VALUETYPE)1.0 * datom_virial[kk * nall * 9 + 9 * ii + 6]; + dvirial[kk * 9 + 7] += + (VALUETYPE)1.0 * datom_virial[kk * nall * 9 + 9 * ii + 7]; + dvirial[kk * 9 + 8] += + (VALUETYPE)1.0 * datom_virial[kk * nall * 9 + 9 * ii + 8]; + } + } + dforce_ = dforce; + datom_energy_ = datom_energy; + datom_virial_ = datom_virial; + atommap.backward(dforce_.begin(), dforce.begin(), 3, nframes, + nall); + atommap.backward(datom_energy_.begin(), datom_energy.begin(), 1, + nframes, nall); + atommap.backward(datom_virial_.begin(), datom_virial.begin(), 9, + nframes, nall); +} + +template void run_model( + std::vector& dener, + std::vector& dforce_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + Session* session, + const std::vector>& input_tensors, + const deepmd::AtomMap& atommap, + const int& nframes, + const int& nghost); + +template void run_model( + std::vector& dener, + std::vector& dforce_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + Session* session, + const std::vector>& input_tensors, + const deepmd::AtomMap& atommap, + const int& nframes, + const int& nghost); + +template void run_model( + std::vector& dener, + std::vector& dforce_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + Session* session, + const std::vector>& input_tensors, + const deepmd::AtomMap& atommap, + const int& nframes, + const int& nghost); + +template void run_model( + std::vector& dener, + std::vector& dforce_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + Session* session, + const std::vector>& input_tensors, + const deepmd::AtomMap& atommap, + const int& nframes, + const int& nghost); + +// end multiple frames + +// start single frame + +template +static void run_model( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dvirial, + Session* session, + const std::vector>& input_tensors, + const AtomMap& atommap, + const int nframes = 1, + const int nghost = 0) { + assert(nframes == 1); + std::vector dener_(1); + // call multi-frame version + run_model(dener_, dforce_, dvirial, session, + input_tensors, atommap, nframes, nghost); + dener = dener_[0]; +} + +template void run_model( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dvirial, + Session* session, + const std::vector>& input_tensors, + const AtomMap& atommap, + const int nframes, + const int nghost); + +template void run_model( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dvirial, + Session* session, + const std::vector>& input_tensors, + const AtomMap& atommap, + const int nframes, + const int nghost); + +template void run_model( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dvirial, + Session* session, + const std::vector>& input_tensors, + const AtomMap& atommap, + const int nframes, + const int nghost); + +template void run_model( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dvirial, + Session* session, + const std::vector>& input_tensors, + const AtomMap& atommap, + const int nframes, + const int nghost); + +template +static void run_model( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + Session* session, + const std::vector>& input_tensors, + const deepmd::AtomMap& atommap, + const int& nframes = 1, + const int& nghost = 0) { + assert(nframes == 1); + std::vector dener_(1); + // call multi-frame version + run_model(dener_, dforce_, dvirial, datom_energy_, + datom_virial_, session, input_tensors, + atommap, nframes, nghost); + dener = dener_[0]; +} + +template void run_model( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + Session* session, + const std::vector>& input_tensors, + const deepmd::AtomMap& atommap, + const int& nframes, + const int& nghost); + +template void run_model( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + Session* session, + const std::vector>& input_tensors, + const deepmd::AtomMap& atommap, + const int& nframes, + const int& nghost); + +template void run_model( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + Session* session, + const std::vector>& input_tensors, + const deepmd::AtomMap& atommap, + const int& nframes, + const int& nghost); + +template void run_model( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + Session* session, + const std::vector>& input_tensors, + const deepmd::AtomMap& atommap, + const int& nframes, + const int& nghost); + +// end single frame + +DeepSpinTF::DeepSpinTF() + : inited(false), init_nbor(false), graph_def(new GraphDef()) {} + +DeepSpinTF::DeepSpinTF(const std::string& model, + const int& gpu_rank, + const std::string& file_content) + : inited(false), init_nbor(false), graph_def(new GraphDef()) { + try { + init(model, gpu_rank, file_content); + } catch (...) { + // Clean up and rethrow, as the destructor will not be called + delete graph_def; + throw; + } +} + +DeepSpinTF::~DeepSpinTF() { delete graph_def; } + +void DeepSpinTF::init(const std::string& model, + const int& gpu_rank, + const std::string& file_content) { + if (inited) { + std::cerr << "WARNING: deepmd-kit should not be initialized twice, do " + "nothing at the second call of initializer" + << std::endl; + return; + } + SessionOptions options; + get_env_nthreads(num_intra_nthreads, num_inter_nthreads); + options.config.set_inter_op_parallelism_threads(num_inter_nthreads); + options.config.set_intra_op_parallelism_threads(num_intra_nthreads); + deepmd::load_op_library(); + + if (file_content.size() == 0) { + check_status(ReadBinaryProto(Env::Default(), model, graph_def)); + } else { + (*graph_def).ParseFromString(file_content); + } + int gpu_num = -1; +#if GOOGLE_CUDA || TENSORFLOW_USE_ROCM + DPGetDeviceCount(gpu_num); // check current device environment + if (gpu_num > 0) { + options.config.set_allow_soft_placement(true); + options.config.mutable_gpu_options()->set_per_process_gpu_memory_fraction( + 0.9); + options.config.mutable_gpu_options()->set_allow_growth(true); + DPErrcheck(DPSetDevice(gpu_rank % gpu_num)); + std::string str = "/gpu:0"; + // See + // https://github.com/tensorflow/tensorflow/blame/8fac27b486939f40bc8e362b94a16a4a8bb51869/tensorflow/core/protobuf/config.proto#L80 + options.config.mutable_gpu_options()->set_visible_device_list( + std::to_string(gpu_rank % gpu_num)); + graph::SetDefaultDevice(str, graph_def); + } +#endif // GOOGLE_CUDA || TENSORFLOW_USE_ROCM + check_status(NewSession(options, &session)); + check_status(session->Create(*graph_def)); + try { + model_version = get_scalar("model_attr/model_version"); + } catch (deepmd::tf_exception& e) { + // no model version defined in old models + model_version = "0.0"; + } + if (!model_compatable(model_version)) { + throw deepmd::deepmd_exception( + "incompatible model: version " + model_version + + " in graph, but version " + global_model_version + + " supported " + "See https://deepmd.rtfd.io/compatibility/ for details."); + } + dtype = session_get_dtype(session, "descrpt_attr/rcut"); + if (dtype == tensorflow::DT_DOUBLE) { + rcut = get_scalar("descrpt_attr/rcut"); + } else { + rcut = get_scalar("descrpt_attr/rcut"); + } + cell_size = rcut; + ntypes = get_scalar("descrpt_attr/ntypes"); + try { + ntypes_spin = get_scalar("spin_attr/ntypes_spin"); + } catch (const deepmd::deepmd_exception&) { + ntypes_spin = 0; + } + dfparam = get_scalar("fitting_attr/dfparam"); + daparam = get_scalar("fitting_attr/daparam"); + if (dfparam < 0) { + dfparam = 0; + } + if (daparam < 0) { + daparam = 0; + } + if (daparam > 0) { + try { + aparam_nall = get_scalar("fitting_attr/aparam_nall"); + } catch (const deepmd::deepmd_exception&) { + aparam_nall = false; + } + } else { + aparam_nall = false; + } + model_type = get_scalar("model_attr/model_type"); + inited = true; + + init_nbor = false; +} + +template +VT DeepSpinTF::get_scalar(const std::string& name) const { + return session_get_scalar(session, name); +} + +template +void DeepSpinTF::get_vector(std::vector& vec, + const std::string& name) const { + session_get_vector(vec, session, name); +} + +template +void DeepSpinTF::validate_fparam_aparam( + const int& nframes, + const int& nloc, + const std::vector& fparam, + const std::vector& aparam) const { + if (fparam.size() != dfparam && + fparam.size() != static_cast(nframes) * dfparam) { + throw deepmd::deepmd_exception( + "the dim of frame parameter provided is not consistent with what the " + "model uses"); + } + + if (aparam.size() != static_cast(daparam) * nloc && + aparam.size() != static_cast(nframes) * daparam * nloc) { + throw deepmd::deepmd_exception( + "the dim of atom parameter provided is not consistent with what the " + "model uses"); + } +} + +template void DeepSpinTF::validate_fparam_aparam( + const int& nframes, + const int& nloc, + const std::vector& fparam, + const std::vector& aparam) const; + +template void DeepSpinTF::validate_fparam_aparam( + const int& nframes, + const int& nloc, + const std::vector& fparam, + const std::vector& aparam) const; + +template +void DeepSpinTF::tile_fparam_aparam(std::vector& out_param, + const int& nframes, + const int& dparam, + const std::vector& param) const { + if (param.size() == dparam) { + out_param.resize(static_cast(nframes) * dparam); + for (int ii = 0; ii < nframes; ++ii) { + std::copy(param.begin(), param.end(), + out_param.begin() + static_cast(ii) * dparam); + } + } else if (param.size() == static_cast(nframes) * dparam) { + out_param = param; + } +} + +template void DeepSpinTF::tile_fparam_aparam( + std::vector& out_param, + const int& nframes, + const int& dparam, + const std::vector& param) const; + +template void DeepSpinTF::tile_fparam_aparam( + std::vector& out_param, + const int& nframes, + const int& dparam, + const std::vector& param) const; + +// ENERGYVTYPE: std::vector or ENERGYTYPE + +// support spin +template +void DeepSpinTF::compute(ENERGYVTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_, + const bool atomic) { + // if datype.size is 0, not clear nframes; but 1 is just ok + int nframes = datype_.size() > 0 ? (dcoord_.size() / 3 / datype_.size()) : 1; + int nloc = datype_.size(); + std::vector fparam; + std::vector aparam; + validate_fparam_aparam(nframes, nloc, fparam_, aparam_); + tile_fparam_aparam(fparam, nframes, dfparam, fparam_); + tile_fparam_aparam(aparam, nframes, nloc * daparam, aparam_); + + std::vector extend_dcoord; + std::vector extend_atype; + extend_nlist(extend_dcoord, extend_atype, dcoord_, dspin_, datype_); + + atommap = deepmd::AtomMap(extend_atype.begin(), extend_atype.end()); + + std::vector> input_tensors; + std::vector dforce_tmp; + + if (dtype == tensorflow::DT_DOUBLE) { + int ret = session_input_tensors( + input_tensors, extend_dcoord, ntypes, extend_atype, dbox, cell_size, + fparam, aparam, atommap, "", aparam_nall); + if (atomic) { + run_model(dener, dforce_tmp, dvirial, datom_energy_, + datom_virial_, session, input_tensors, atommap, + nframes); + } else { + run_model(dener, dforce_tmp, dvirial, session, input_tensors, + atommap, nframes); + } + } else { + int ret = session_input_tensors( + input_tensors, extend_dcoord, ntypes, extend_atype, dbox, cell_size, + fparam, aparam, atommap, "", aparam_nall); + if (atomic) { + run_model(dener, dforce_tmp, dvirial, datom_energy_, datom_virial_, + session, input_tensors, atommap, nframes); + } else { + run_model(dener, dforce_tmp, dvirial, session, input_tensors, + atommap, nframes); + } + } + // backward force and mag. + dforce_.resize(static_cast(nframes) * nloc * 3); + dforce_mag_.resize(static_cast(nframes) * nloc * 3); + for (int ii = 0; ii < nloc; ++ii) { + for (int dd = 0; dd < 3; ++dd) { + dforce_[3 * ii + dd] = dforce_tmp[3 * ii + dd]; + if (datype_[ii] < ntypes_spin) { + dforce_mag_[3 * ii + dd] = dforce_tmp[3 * (ii + nloc) + dd]; + } else { + dforce_mag_[3 * ii + dd] = 0.0; + } + } + } +} + +template void DeepSpinTF::compute( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + +template void DeepSpinTF::compute( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + +template void DeepSpinTF::compute>( + std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + +template void DeepSpinTF::compute>( + std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic); + +// support spin +template +void DeepSpinTF::compute(ENERGYVTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__, + const bool atomic) { + int nall = datype_.size(); + // if nall==0, unclear nframes, but 1 is ok + int nframes = nall > 0 ? (dcoord_.size() / nall / 3) : 1; + int nloc = nall - nghost; + + std::vector virtual_len; + std::vector spin_norm; + std::vector extend_dcoord; + get_vector(virtual_len, "spin_attr/virtual_len"); + get_vector(spin_norm, "spin_attr/spin_norm"); + extend(extend_inum, extend_ilist, extend_numneigh, extend_neigh, + extend_firstneigh, extend_dcoord, extend_dtype, extend_nghost, + new_idx_map, old_idx_map, lmp_list, dcoord_, datype_, nghost, dspin_, + ntypes, ntypes_spin, virtual_len, spin_norm); + InputNlist extend_lmp_list(extend_inum, &extend_ilist[0], &extend_numneigh[0], + &extend_firstneigh[0]); + std::vector fparam; + std::vector aparam_; + validate_fparam_aparam(nframes, (aparam_nall ? nall : nloc), fparam_, + aparam__); + tile_fparam_aparam(fparam, nframes, dfparam, fparam_); + tile_fparam_aparam(aparam_, nframes, (aparam_nall ? nall : nloc) * daparam, + aparam__); + std::vector> input_tensors; + // select real atoms + std::vector dcoord, dforce, aparam, datom_energy, datom_virial; + std::vector datype, fwd_map, bkw_map; + int nghost_real, nall_real, nloc_real; + select_real_atoms_coord(dcoord, datype, aparam, nghost_real, fwd_map, bkw_map, + nall_real, nloc_real, extend_dcoord, extend_dtype, + aparam_, extend_nghost, ntypes, nframes, daparam, + nall, aparam_nall); + + if (ago == 0) { + atommap = deepmd::AtomMap(datype.begin(), datype.begin() + nloc_real); + assert(nloc_real == atommap.get_type().size()); + + nlist_data.copy_from_nlist(extend_lmp_list); + nlist_data.shuffle_exclude_empty(fwd_map); + nlist_data.shuffle(atommap); + nlist_data.make_inlist(nlist); + } + + if (dtype == tensorflow::DT_DOUBLE) { + int ret = session_input_tensors( + input_tensors, dcoord, ntypes, datype, dbox, nlist, fparam, aparam, + atommap, nghost_real, ago, "", aparam_nall); + assert(nloc_real == ret); + if (atomic) { + run_model(dener, dforce, dvirial, datom_energy, datom_virial, + session, input_tensors, atommap, nframes, nghost_real); + } else { + run_model(dener, dforce, dvirial, session, input_tensors, atommap, + nframes, nghost_real); + } + } else { + int ret = session_input_tensors( + input_tensors, dcoord, ntypes, datype, dbox, nlist, fparam, aparam, + atommap, nghost_real, ago, "", aparam_nall); + assert(nloc_real == ret); + if (atomic) { + run_model(dener, dforce, dvirial, datom_energy, datom_virial, + session, input_tensors, atommap, nframes, nghost_real); + } else { + run_model(dener, dforce, dvirial, session, input_tensors, atommap, + nframes, nghost_real); + } + } + + // bkw map + std::vector dforce_tmp, datom_energy_tmp, datom_virial_tmp; + dforce_tmp.resize(static_cast(nframes) * fwd_map.size() * 3); + datom_energy_tmp.resize(static_cast(nframes) * fwd_map.size()); + datom_virial_tmp.resize(static_cast(nframes) * fwd_map.size() * 9); + select_map(dforce_tmp, dforce, bkw_map, 3, nframes, fwd_map.size(), + nall_real); + select_map(datom_energy_tmp, datom_energy, bkw_map, 1, nframes, + fwd_map.size(), nall_real); + select_map(datom_virial_tmp, datom_virial, bkw_map, 9, nframes, + fwd_map.size(), nall_real); + // backward force and mag. + dforce_.resize(static_cast(nframes) * nall * 3); + dforce_mag_.resize(static_cast(nframes) * nall * 3); + datom_energy_.resize(static_cast(nframes) * nall); + datom_virial_.resize(static_cast(nframes) * nall * 9); + for (int ii = 0; ii < nall; ++ii) { + for (int dd = 0; dd < 3; ++dd) { + int new_idx = new_idx_map[ii]; + dforce_[3 * ii + dd] = dforce_tmp[3 * new_idx + dd]; + datom_energy_[ii] = datom_energy_tmp[new_idx]; + datom_virial_[ii] = datom_virial_tmp[new_idx]; + if (datype_[ii] < ntypes_spin && ii < nloc) { + dforce_mag_[3 * ii + dd] = dforce_tmp[3 * (new_idx + nloc) + dd]; + } else if (datype_[ii] < ntypes_spin) { + dforce_mag_[3 * ii + dd] = dforce_tmp[3 * (new_idx + nghost) + dd]; + } else { + dforce_mag_[3 * ii + dd] = 0.0; + } + } + } +} + +template void DeepSpinTF::compute( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_, + const bool atomic); + +template void DeepSpinTF::compute( + ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_, + const bool atomic); + +template void DeepSpinTF::compute>( + std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_, + const bool atomic); + +template void DeepSpinTF::compute>( + std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_, + const bool atomic); + +// end support spin + +void DeepSpinTF::get_type_map(std::string& type_map) { + type_map = get_scalar("model_attr/tmap"); +} + +// forward to template method +// support spin +void DeepSpinTF::computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, + atype, box, fparam, aparam, atomic); +} +void DeepSpinTF::computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, + atype, box, fparam, aparam, atomic); +} +// support spin +void DeepSpinTF::computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, + atype, box, nghost, inlist, ago, fparam, aparam, atomic); +} +void DeepSpinTF::computew(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam, + const std::vector& aparam, + const bool atomic) { + compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, + atype, box, nghost, inlist, ago, fparam, aparam, atomic); +} + +void DeepSpinTF::cum_sum(std::map& sum, std::map& vec) { + sum[0] = 0; + for (int ii = 1; ii < vec.size(); ++ii) { + sum[ii] = sum[ii - 1] + vec[ii - 1]; + } +} + +template +void DeepSpinTF::extend(int& extend_inum, + std::vector& extend_ilist, + std::vector& extend_numneigh, + std::vector>& extend_neigh, + std::vector& extend_firstneigh, + std::vector& extend_dcoord, + std::vector& extend_atype, + int& extend_nghost, + std::map& new_idx_map, + std::map& old_idx_map, + const InputNlist& lmp_list, + const std::vector& dcoord, + const std::vector& atype, + const int nghost, + const std::vector& spin, + const int numb_types, + const int numb_types_spin, + const std::vector& virtual_len, + const std::vector& spin_norm) { + extend_ilist.clear(); + extend_numneigh.clear(); + extend_neigh.clear(); + extend_firstneigh.clear(); + extend_dcoord.clear(); + extend_atype.clear(); + + int nall = dcoord.size() / 3; + int nloc = nall - nghost; + assert(nloc == lmp_list.inum); + + // record numb_types_real and nloc_virt + int numb_types_real = numb_types - numb_types_spin; + std::map loc_type_count; + std::map::iterator iter = loc_type_count.begin(); + for (int i = 0; i < nloc; i++) { + iter = loc_type_count.find(atype[i]); + if (iter != loc_type_count.end()) { + iter->second += 1; + } else { + loc_type_count.insert(std::pair(atype[i], 1)); + } + } + assert(numb_types_real - 1 == loc_type_count.rbegin()->first); + int nloc_virt = 0; + for (int i = 0; i < numb_types_spin; i++) { + nloc_virt += loc_type_count[i]; + } + + // record nghost_virt + std::map ghost_type_count; + for (int i = nloc; i < nall; i++) { + iter = ghost_type_count.find(atype[i]); + if (iter != ghost_type_count.end()) { + iter->second += 1; + } else { + ghost_type_count.insert(std::pair(atype[i], 1)); + } + } + int nghost_virt = 0; + for (int i = 0; i < numb_types_spin; i++) { + nghost_virt += ghost_type_count[i]; + } + + // for extended system, search new index by old index, and vice versa + extend_nghost = nghost + nghost_virt; + int extend_nloc = nloc + nloc_virt; + int extend_nall = extend_nloc + extend_nghost; + std::map cum_loc_type_count; + std::map cum_ghost_type_count; + cum_sum(cum_loc_type_count, loc_type_count); + cum_sum(cum_ghost_type_count, ghost_type_count); + std::vector loc_type_reset(numb_types_real, 0); + std::vector ghost_type_reset(numb_types_real, 0); + + new_idx_map.clear(); + old_idx_map.clear(); + for (int ii = 0; ii < nloc; ii++) { + int new_idx = cum_loc_type_count[atype[ii]] + loc_type_reset[atype[ii]]; + new_idx_map[ii] = new_idx; + old_idx_map[new_idx] = ii; + loc_type_reset[atype[ii]]++; + } + for (int ii = nloc; ii < nall; ii++) { + int new_idx = cum_ghost_type_count[atype[ii]] + + ghost_type_reset[atype[ii]] + extend_nloc; + new_idx_map[ii] = new_idx; + old_idx_map[new_idx] = ii; + ghost_type_reset[atype[ii]]++; + } + + // extend lmp_list + extend_inum = extend_nloc; + + extend_ilist.resize(extend_nloc); + for (int ii = 0; ii < extend_nloc; ii++) { + extend_ilist[ii] = ii; + } + + extend_neigh.resize(extend_nloc); + for (int ii = 0; ii < nloc; ii++) { + int jnum = lmp_list.numneigh[old_idx_map[ii]]; + const int* jlist = lmp_list.firstneigh[old_idx_map[ii]]; + if (atype[old_idx_map[ii]] < numb_types_spin) { + extend_neigh[ii].push_back(ii + nloc); + } + for (int jj = 0; jj < jnum; jj++) { + int new_idx = new_idx_map[jlist[jj]]; + extend_neigh[ii].push_back(new_idx); + if (atype[jlist[jj]] < numb_types_spin && jlist[jj] < nloc) { + extend_neigh[ii].push_back(new_idx + nloc); + } else if (atype[jlist[jj]] < numb_types_spin && jlist[jj] < nall) { + extend_neigh[ii].push_back(new_idx + nghost); + } + } + } + for (int ii = nloc; ii < extend_nloc; ii++) { + extend_neigh[ii].assign(extend_neigh[ii - nloc].begin(), + extend_neigh[ii - nloc].end()); + std::vector::iterator it = + find(extend_neigh[ii].begin(), extend_neigh[ii].end(), ii); + *it = ii - nloc; + } + + extend_firstneigh.resize(extend_nloc); + extend_numneigh.resize(extend_nloc); + for (int ii = 0; ii < extend_nloc; ii++) { + extend_firstneigh[ii] = &extend_neigh[ii][0]; + extend_numneigh[ii] = extend_neigh[ii].size(); + } + + // extend coord + extend_dcoord.resize(static_cast(extend_nall) * 3); + for (int ii = 0; ii < nloc; ii++) { + for (int jj = 0; jj < 3; jj++) { + extend_dcoord[new_idx_map[ii] * 3 + jj] = dcoord[ii * 3 + jj]; + if (atype[ii] < numb_types_spin) { + double temp_dcoord = dcoord[ii * 3 + jj] + spin[ii * 3 + jj] / + spin_norm[atype[ii]] * + virtual_len[atype[ii]]; + extend_dcoord[(new_idx_map[ii] + nloc) * 3 + jj] = temp_dcoord; + } + } + } + for (int ii = nloc; ii < nall; ii++) { + for (int jj = 0; jj < 3; jj++) { + extend_dcoord[new_idx_map[ii] * 3 + jj] = dcoord[ii * 3 + jj]; + if (atype[ii] < numb_types_spin) { + double temp_dcoord = dcoord[ii * 3 + jj] + spin[ii * 3 + jj] / + spin_norm[atype[ii]] * + virtual_len[atype[ii]]; + extend_dcoord[(new_idx_map[ii] + nghost) * 3 + jj] = temp_dcoord; + } + } + } + + // extend atype + extend_atype.resize(extend_nall); + for (int ii = 0; ii < nall; ii++) { + extend_atype[new_idx_map[ii]] = atype[ii]; + if (atype[ii] < numb_types_spin) { + if (ii < nloc) { + extend_atype[new_idx_map[ii] + nloc] = atype[ii] + numb_types_real; + } else { + extend_atype[new_idx_map[ii] + nghost] = atype[ii] + numb_types_real; + } + } + } +} + +template void DeepSpinTF::extend( + int& extend_inum, + std::vector& extend_ilist, + std::vector& extend_numneigh, + std::vector>& extend_neigh, + std::vector& extend_firstneigh, + std::vector& extend_dcoord, + std::vector& extend_atype, + int& extend_nghost, + std::map& new_idx_map, + std::map& old_idx_map, + const InputNlist& lmp_list, + const std::vector& dcoord, + const std::vector& atype, + const int nghost, + const std::vector& spin, + const int numb_types, + const int numb_types_spin, + const std::vector& virtual_len, + const std::vector& spin_norm); + +template void DeepSpinTF::extend( + int& extend_inum, + std::vector& extend_ilist, + std::vector& extend_numneigh, + std::vector>& extend_neigh, + std::vector& extend_firstneigh, + std::vector& extend_dcoord, + std::vector& extend_atype, + int& extend_nghost, + std::map& new_idx_map, + std::map& old_idx_map, + const InputNlist& lmp_list, + const std::vector& dcoord, + const std::vector& atype, + const int nghost, + const std::vector& spin, + const int numb_types, + const int numb_types_spin, + const std::vector& virtual_len, + const std::vector& spin_norm); + +template +void DeepSpinTF::extend_nlist(std::vector& extend_dcoord, + std::vector& extend_atype, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_) { + if (dtype == tensorflow::DT_DOUBLE) { + get_vector(virtual_len, "spin_attr/virtual_len"); + get_vector(spin_norm, "spin_attr/spin_norm"); + } else { + std::vector virtual_len; + std::vector spin_norm; + get_vector(virtual_len, "spin_attr/virtual_len"); + get_vector(spin_norm, "spin_attr/spin_norm"); + } + // extend coord and atype + int nloc = datype_.size(); + int nloc_spin = 0; + for (int ii = 0; ii < nloc; ii++) { + if (datype_[ii] < ntypes_spin) { + nloc_spin += 1; + } + } + int extend_nall = nloc + nloc_spin; + extend_dcoord.resize(static_cast(extend_nall) * 3); + extend_atype.resize(extend_nall); + for (int ii = 0; ii < nloc; ii++) { + extend_atype[ii] = datype_[ii]; + if (datype_[ii] < ntypes_spin) { + extend_atype[ii + nloc] = datype_[ii] + ntypes - ntypes_spin; + } + for (int jj = 0; jj < 3; jj++) { + extend_dcoord[ii * 3 + jj] = dcoord_[ii * 3 + jj]; + if (datype_[ii] < ntypes_spin) { + extend_dcoord[(ii + nloc) * 3 + jj] = + dcoord_[ii * 3 + jj] + dspin_[ii * 3 + jj] / + spin_norm[datype_[ii]] * + virtual_len[datype_[ii]]; + } + } + } +} + +template void DeepSpinTF::extend_nlist( + std::vector& extend_dcoord, + std::vector& extend_atype, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_); + +template void DeepSpinTF::extend_nlist(std::vector& extend_dcoord, + std::vector& extend_atype, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_); +#endif diff --git a/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc b/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc index 4a40dffde2..9276489c7b 100644 --- a/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc +++ b/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc @@ -9,7 +9,7 @@ #include #include -#include "DeepPot.h" +#include "DeepSpin.h" #include "neighbor_list.h" #include "test_utils.h" @@ -82,7 +82,7 @@ class TestInferDeepPotDpaPtSpin : public ::testing::Test { double expected_tot_e; // std::vector expected_tot_v; - deepmd::DeepPot dp; + deepmd::DeepSpin dp; void SetUp() override { dp.init("../../tests/infer/deeppot_dpa_spin.pth"); @@ -122,7 +122,7 @@ TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist) { int& natoms = this->natoms; double& expected_tot_e = this->expected_tot_e; // std::vector& expected_tot_v = this->expected_tot_v; - deepmd::DeepPot& dp = this->dp; + deepmd::DeepSpin& dp = this->dp; double ener; std::vector force, force_mag, virial; dp.compute_spin(ener, force, force_mag, virial, coord, spin, atype, box); @@ -154,7 +154,7 @@ TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist_atomic) { int& natoms = this->natoms; double& expected_tot_e = this->expected_tot_e; // std::vector& expected_tot_v = this->expected_tot_v; - deepmd::DeepPot& dp = this->dp; + deepmd::DeepSpin& dp = this->dp; double ener; std::vector force, force_mag, virial, atom_ener, atom_vir; dp.compute_spin(ener, force, force_mag, virial, atom_ener, atom_vir, coord, @@ -181,3 +181,246 @@ TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist_atomic) { // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); // } } + +// template +// class TestInferDeepPotDpaPtSpinNopbc : public ::testing::Test { +// protected: +// std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, +// 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, +// 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; +// std::vector spin = {0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., +// 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0.}; +// std::vector atype = {0, 1, 1, 0, 1, 1}; +// std::vector box = {}; +// // Generated by the following Python code: +// // import numpy as np +// // from deepmd.infer import DeepPot +// // coord = np.array([ +// // 12.83, 2.56, 2.18, 12.09, 2.87, 2.74, +// // 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, +// // 3.51, 2.51, 2.60, 4.27, 3.22, 1.56 +// // ]).reshape(1, -1) +// // spin = np.array([ +// // 0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., +// // 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0. +// // ]).reshape(1, -1) +// // atype = np.array([0, 1, 1, 0, 1, 1]) +// // box = None +// // dp = DeepPot("deeppot_dpa_spin.pth") +// // e, f, _, ae, _, fm, _ = dp.eval(coord, box, atype, atomic=True, +// spin=spin) +// // np.set_printoptions(precision=16) +// // print(f"{e.ravel()=} {f.ravel()=} {fm.ravel()=} {ae.ravel()=}") + +// std::vector expected_e = { +// -5.921669893870771 , -5.1676693791758685, -5.205933794558385 , +// -5.58688965168251 , -5.080322972018686 , -5.08213772482076}; +// std::vector expected_f = { +// -0.2929142244191496, 0.0801070990501456, 0.148216178514704 , +// 0.2929142244191503, -0.0801070990501454, -0.1482161785147037, +// -0.2094984819251435, 0.0241594118950041, -0.0215199116994508, +// 0.3068843038300324, -0.001620530344866 , 0.1508093841389746, +// -0.0122719879278721, 0.0186341247897136, -0.1137104245023705, +// -0.0851138339770169, -0.0411730063398516, -0.0155790479371533}; +// std::vector expected_fm = { +// 1.5298530476860008, 0.0071315024546899, 0.0650492472558729, +// 0. , 0. , 0. , +// 0. , 0. , 0. , +// -0.6212052813442365, -0.2290265978320395, -0.5101405083352206, +// 0. , 0. , 0. , +// 0. , 0. , 0.}; + +// int natoms; +// double expected_tot_e; +// // std::vector expected_tot_v; + +// deepmd::DeepPot dp; + +// void SetUp() override { +// dp.init("../../tests/infer/deeppot_dpa_spin.pth"); + +// natoms = expected_e.size(); +// EXPECT_EQ(natoms * 3, expected_f.size()); +// EXPECT_EQ(natoms * 3, expected_fm.size()); +// // EXPECT_EQ(natoms * 9, expected_v.size()); +// expected_tot_e = 0.; +// // expected_tot_v.resize(9); +// // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); +// for (int ii = 0; ii < natoms; ++ii) { +// expected_tot_e += expected_e[ii]; +// } +// // for (int ii = 0; ii < natoms; ++ii) { +// // for (int dd = 0; dd < 9; ++dd) { +// // expected_tot_v[dd] += expected_v[ii * 9 + dd]; +// // } +// // } +// }; + +// void TearDown() override {}; +// }; + +// TYPED_TEST_SUITE(TestInferDeepPotDpaPtSpinNopbc, ValueTypes); + +// TYPED_TEST(TestInferDeepPotDpaPtSpinNopbc, cpu_build_nlist) { +// using VALUETYPE = TypeParam; +// const std::vector& coord = this->coord; +// const std::vector& spin = this->spin; +// std::vector& atype = this->atype; +// std::vector& box = this->box; +// std::vector& expected_e = this->expected_e; +// std::vector& expected_f = this->expected_f; +// std::vector& expected_fm = this->expected_fm; +// // std::vector& expected_v = this->expected_v; +// int& natoms = this->natoms; +// double& expected_tot_e = this->expected_tot_e; +// // std::vector& expected_tot_v = this->expected_tot_v; +// deepmd::DeepPot& dp = this->dp; +// double ener; +// std::vector force, force_mag, virial; +// dp.compute_spin(ener, force, force_mag, virial, coord, spin, atype, box); + +// EXPECT_EQ(force.size(), natoms * 3); +// EXPECT_EQ(force_mag.size(), natoms * 3); +// // EXPECT_EQ(virial.size(), 9); + +// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); +// for (int ii = 0; ii < natoms * 3; ++ii) { +// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); +// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); +// } +// // for (int ii = 0; ii < 3 * 3; ++ii) { +// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); +// // } +// } + +// TYPED_TEST(TestInferDeepPotDpaPtSpinNopbc, cpu_build_nlist_atomic) { +// using VALUETYPE = TypeParam; +// const std::vector& coord = this->coord; +// const std::vector& spin = this->spin; +// std::vector& atype = this->atype; +// std::vector& box = this->box; +// std::vector& expected_e = this->expected_e; +// std::vector& expected_f = this->expected_f; +// std::vector& expected_fm = this->expected_fm; +// // std::vector& expected_v = this->expected_v; +// int& natoms = this->natoms; +// double& expected_tot_e = this->expected_tot_e; +// // std::vector& expected_tot_v = this->expected_tot_v; +// deepmd::DeepPot& dp = this->dp; +// double ener; +// std::vector force, force_mag, virial, atom_ener, atom_vir; +// dp.compute_spin(ener, force, force_mag, virial, atom_ener, atom_vir, coord, +// spin, atype, box); + +// EXPECT_EQ(force.size(), natoms * 3); +// EXPECT_EQ(force_mag.size(), natoms * 3); +// // EXPECT_EQ(virial.size(), 9); +// EXPECT_EQ(atom_ener.size(), natoms); +// // EXPECT_EQ(atom_vir.size(), natoms * 9); + +// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); +// for (int ii = 0; ii < natoms * 3; ++ii) { +// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); +// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); +// } +// // for (int ii = 0; ii < 3 * 3; ++ii) { +// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); +// // } +// for (int ii = 0; ii < natoms; ++ii) { +// EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); +// } +// // for (int ii = 0; ii < natoms * 9; ++ii) { +// // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); +// // } +// } + +// TYPED_TEST(TestInferDeepPotDpaPtSpinNopbc, cpu_lmp_nlist) { +// using VALUETYPE = TypeParam; +// const std::vector& coord = this->coord; +// const std::vector& spin = this->spin; +// std::vector& atype = this->atype; +// std::vector& box = this->box; +// std::vector& expected_e = this->expected_e; +// std::vector& expected_f = this->expected_f; +// std::vector& expected_fm = this->expected_fm; +// // std::vector& expected_v = this->expected_v; +// int& natoms = this->natoms; +// double& expected_tot_e = this->expected_tot_e; +// // std::vector& expected_tot_v = this->expected_tot_v; +// deepmd::DeepPot& dp = this->dp; +// double ener; +// std::vector force, force_mag, virial; + +// std::vector > nlist_data = { +// {1, 2, 3, 4, 5}, {0, 2, 3, 4, 5}, {0, 1, 3, 4, 5}, +// {0, 1, 2, 4, 5}, {0, 1, 2, 3, 5}, {0, 1, 2, 3, 4}}; +// std::vector ilist(natoms), numneigh(natoms); +// std::vector firstneigh(natoms); +// deepmd::InputNlist inlist(natoms, &ilist[0], &numneigh[0], &firstneigh[0]); +// convert_nlist(inlist, nlist_data); +// dp.compute_spin(ener, force, force_mag, virial, coord, spin, atype, box, 0, +// inlist, 0); + +// EXPECT_EQ(force.size(), natoms * 3); +// EXPECT_EQ(force_mag.size(), natoms * 3); +// // EXPECT_EQ(virial.size(), 9); + +// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); +// for (int ii = 0; ii < natoms * 3; ++ii) { +// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); +// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); +// } +// // for (int ii = 0; ii < 3 * 3; ++ii) { +// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); +// // } +// } + +// TYPED_TEST(TestInferDeepPotDpaPtSpinNopbc, cpu_lmp_nlist_atomic) { +// using VALUETYPE = TypeParam; +// const std::vector& coord = this->coord; +// const std::vector& spin = this->spin; +// std::vector& atype = this->atype; +// std::vector& box = this->box; +// std::vector& expected_e = this->expected_e; +// std::vector& expected_f = this->expected_f; +// std::vector& expected_fm = this->expected_fm; +// // std::vector& expected_v = this->expected_v; +// int& natoms = this->natoms; +// double& expected_tot_e = this->expected_tot_e; +// // std::vector& expected_tot_v = this->expected_tot_v; +// deepmd::DeepPot& dp = this->dp; +// double ener; +// std::vector force, force_mag, virial, atom_ener, atom_vir; + +// std::vector > nlist_data = { +// {1, 2, 3, 4, 5}, {0, 2, 3, 4, 5}, {0, 1, 3, 4, 5}, +// {0, 1, 2, 4, 5}, {0, 1, 2, 3, 5}, {0, 1, 2, 3, 4}}; +// std::vector ilist(natoms), numneigh(natoms); +// std::vector firstneigh(natoms); +// deepmd::InputNlist inlist(natoms, &ilist[0], &numneigh[0], &firstneigh[0]); +// convert_nlist(inlist, nlist_data); +// dp.compute_spin(ener, force, force_mag, virial, atom_ener, atom_vir, coord, +// spin, atype, box, 0, +// inlist, 0); + +// EXPECT_EQ(force.size(), natoms * 3); +// EXPECT_EQ(force_mag.size(), natoms * 3); +// // EXPECT_EQ(virial.size(), 9); +// EXPECT_EQ(atom_ener.size(), natoms); +// // EXPECT_EQ(atom_vir.size(), natoms * 9); + +// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); +// for (int ii = 0; ii < natoms * 3; ++ii) { +// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); +// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); +// } +// // for (int ii = 0; ii < 3 * 3; ++ii) { +// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); +// // } +// for (int ii = 0; ii < natoms; ++ii) { +// EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); +// } +// // for (int ii = 0; ii < natoms * 9; ++ii) { +// // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); +// // } +// } diff --git a/source/api_cc/tests/test_deeppot_tf_spin.cc b/source/api_cc/tests/test_deeppot_tf_spin.cc index 23b79b64d7..1cab895e04 100644 --- a/source/api_cc/tests/test_deeppot_tf_spin.cc +++ b/source/api_cc/tests/test_deeppot_tf_spin.cc @@ -9,7 +9,7 @@ #include #include -#include "DeepPot.h" +#include "DeepSpin.h" #include "neighbor_list.h" #include "test_utils.h" @@ -37,7 +37,7 @@ class TestInferDeepPotSpin : public ::testing::Test { int natoms; double expected_tot_e; - deepmd::DeepPot dp; + deepmd::DeepSpin dp; void SetUp() override { std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; @@ -71,7 +71,7 @@ TYPED_TEST(TestInferDeepPotSpin, cpu_build_nlist) { std::vector& expected_fm = this->expected_fm; int& natoms = this->natoms; double& expected_tot_e = this->expected_tot_e; - deepmd::DeepPot& dp = this->dp; + deepmd::DeepSpin& dp = this->dp; double ener; std::vector force, force_mag, virial; dp.compute_spin(ener, force, force_mag, virial, coord, spin, atype, box); @@ -95,7 +95,7 @@ TYPED_TEST(TestInferDeepPotSpin, cpu_build_nlist_atomic) { std::vector& expected_fm = this->expected_fm; int& natoms = this->natoms; double& expected_tot_e = this->expected_tot_e; - deepmd::DeepPot& dp = this->dp; + deepmd::DeepSpin& dp = this->dp; double ener; std::vector force, force_mag, virial, atom_ener, atom_vir; dp.compute_spin(ener, force, force_mag, virial, atom_ener, atom_vir, coord, diff --git a/source/lmp/pair_base.cpp b/source/lmp/pair_base.cpp index 9f83e5b040..74501e705a 100644 --- a/source/lmp/pair_base.cpp +++ b/source/lmp/pair_base.cpp @@ -282,8 +282,14 @@ void PairDeepMDBase::cum_sum(std::map &sum, std::map &vec) { } } -PairDeepMDBase::PairDeepMDBase(LAMMPS *lmp, const char *cite_user_package) - : Pair(lmp) +PairDeepMDBase::PairDeepMDBase( + LAMMPS *lmp, + const char *cite_user_package, + deepmd_compat::DeepBaseModel &deep_model, + deepmd_compat::DeepBaseModelDevi &deep_model_devi) + : Pair(lmp), + deep_base(deep_model), + deep_base_model_devi(deep_model_devi) { if (lmp->citeme) { @@ -347,7 +353,7 @@ void PairDeepMDBase::print_summary(const string pre) const { cout << "Summary of lammps deepmd module ..." << endl; cout << pre << ">>> Info of deepmd-kit:" << endl; - deep_pot.print_summary(pre); + deep_base.print_summary(pre); cout << pre << ">>> Info of lammps module:" << endl; cout << pre << "use deepmd-kit at: " << STR_DEEPMD_ROOT << endl; cout << pre << "source: " << STR_GIT_SUMM << endl; @@ -398,289 +404,6 @@ void PairDeepMDBase::allocate() { } } -static bool is_key(const string &input) { - vector keys; - keys.push_back("out_freq"); - keys.push_back("out_file"); - keys.push_back("fparam"); - keys.push_back("aparam"); - keys.push_back("fparam_from_compute"); - keys.push_back("aparam_from_compute"); - keys.push_back("ttm"); - keys.push_back("atomic"); - keys.push_back("relative"); - keys.push_back("relative_v"); - keys.push_back("virtual_len"); - keys.push_back("spin_norm"); - - for (int ii = 0; ii < keys.size(); ++ii) { - if (input == keys[ii]) { - return true; - } - } - return false; -} - -void PairDeepMDBase::settings(int narg, char **arg) { - if (narg <= 0) { - error->all(FLERR, "Illegal pair_style command"); - } - - vector models; - int iarg = 0; - while (iarg < narg) { - if (is_key(arg[iarg])) { - break; - } - iarg++; - } - for (int ii = 0; ii < iarg; ++ii) { - models.push_back(arg[ii]); - } - numb_models = models.size(); - if (numb_models == 1) { - try { - deep_pot.init(arg[0], get_node_rank(), get_file_content(arg[0])); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } - cutoff = deep_pot.cutoff() * dist_unit_cvt_factor; - numb_types = deep_pot.numb_types(); - numb_types_spin = deep_pot.numb_types_spin(); - dim_fparam = deep_pot.dim_fparam(); - dim_aparam = deep_pot.dim_aparam(); - } else { - try { - deep_pot.init(arg[0], get_node_rank(), get_file_content(arg[0])); - deep_pot_model_devi.init(models, get_node_rank(), - get_file_content(models)); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } - cutoff = deep_pot_model_devi.cutoff() * dist_unit_cvt_factor; - numb_types = deep_pot_model_devi.numb_types(); - numb_types_spin = deep_pot_model_devi.numb_types_spin(); - dim_fparam = deep_pot_model_devi.dim_fparam(); - dim_aparam = deep_pot_model_devi.dim_aparam(); - assert(cutoff == deep_pot.cutoff() * dist_unit_cvt_factor); - assert(numb_types == deep_pot.numb_types()); - assert(numb_types_spin == deep_pot.numb_types_spin()); - assert(dim_fparam == deep_pot.dim_fparam()); - assert(dim_aparam == deep_pot.dim_aparam()); - } - - out_freq = 100; - out_file = "model_devi.out"; - out_each = 0; - out_rel = 0; - eps = 0.; - fparam.clear(); - aparam.clear(); - while (iarg < narg) { - if (!is_key(arg[iarg])) { - error->all(FLERR, - "Illegal pair_style command\nwrong number of parameters\n"); - } - if (string(arg[iarg]) == string("out_freq")) { - if (iarg + 1 >= narg) { - error->all(FLERR, "Illegal out_freq, not provided"); - } - out_freq = atoi(arg[iarg + 1]); - iarg += 2; - } else if (string(arg[iarg]) == string("out_file")) { - if (iarg + 1 >= narg) { - error->all(FLERR, "Illegal out_file, not provided"); - } - out_file = string(arg[iarg + 1]); - iarg += 2; - } else if (string(arg[iarg]) == string("fparam")) { - for (int ii = 0; ii < dim_fparam; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - char tmp[1024]; - sprintf(tmp, "Illegal fparam, the dimension should be %d", - dim_fparam); - error->all(FLERR, tmp); - } - fparam.push_back(atof(arg[iarg + 1 + ii])); - } - iarg += 1 + dim_fparam; - } else if (string(arg[iarg]) == string("aparam")) { - for (int ii = 0; ii < dim_aparam; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - char tmp[1024]; - sprintf(tmp, "Illegal aparam, the dimension should be %d", - dim_aparam); - error->all(FLERR, tmp); - } - aparam.push_back(atof(arg[iarg + 1 + ii])); - } - iarg += 1 + dim_aparam; - } else if (string(arg[iarg]) == string("ttm")) { -#ifdef USE_TTM - for (int ii = 0; ii < 1; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - error->all(FLERR, "invalid ttm key: should be ttm ttm_fix_id(str)"); - } - } - do_ttm = true; - ttm_fix_id = arg[iarg + 1]; - iarg += 1 + 1; -#else - error->all(FLERR, - "The deepmd-kit was compiled without support for TTM, please " - "rebuild it with LAMMPS version >=20210831"); -#endif - } - - /////////////////////////////////////////////// - // pair_style deepmd cp.pb fparam_from_compute TEMP - // compute TEMP all temp - ////////////////////////////////////////////// - else if (string(arg[iarg]) == string("fparam_from_compute")) { - for (int ii = 0; ii < 1; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - error->all(FLERR, - "invalid fparam_from_compute key: should be " - "fparam_from_compute compute_fparam_id(str)"); - } - } - do_compute_fparam = true; - compute_fparam_id = arg[iarg + 1]; - iarg += 1 + 1; - } else if (string(arg[iarg]) == string("aparam_from_compute")) { - for (int ii = 0; ii < 1; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - error->all(FLERR, - "invalid aparam_from_compute key: should be " - "aparam_from_compute compute_aparam_id(str)"); - } - } - do_compute_aparam = true; - compute_aparam_id = arg[iarg + 1]; - iarg += 1 + 1; - } else if (string(arg[iarg]) == string("atomic")) { - out_each = 1; - iarg += 1; - } else if (string(arg[iarg]) == string("relative")) { - out_rel = 1; - eps = atof(arg[iarg + 1]) / ener_unit_cvt_factor; - iarg += 2; - } else if (string(arg[iarg]) == string("relative_v")) { - out_rel_v = 1; - eps_v = atof(arg[iarg + 1]) / ener_unit_cvt_factor; - iarg += 2; - } else if (string(arg[iarg]) == string("virtual_len")) { - virtual_len.resize(numb_types_spin); - for (int ii = 0; ii < numb_types_spin; ++ii) { - virtual_len[ii] = atof(arg[iarg + ii + 1]); - } - iarg += numb_types_spin + 1; - } else if (string(arg[iarg]) == string("spin_norm")) { - spin_norm.resize(numb_types_spin); - for (int ii = 0; ii < numb_types_spin; ++ii) { - spin_norm[ii] = atof(arg[iarg + ii + 1]); - } - iarg += numb_types_spin + 1; - } - } - - if (out_freq < 0) { - error->all(FLERR, "Illegal out_freq, should be >= 0"); - } - if ((int)do_ttm + (int)do_compute_aparam + (int)(aparam.size() > 0) > 1) { - error->all(FLERR, - "aparam, aparam_from_compute, and ttm should NOT be set " - "simultaneously"); - } - if (do_compute_fparam && fparam.size() > 0) { - error->all( - FLERR, - "fparam and fparam_from_compute should NOT be set simultaneously"); - } - - if (comm->me == 0) { - if (numb_models > 1 && out_freq > 0) { - if (!is_restart) { - fp.open(out_file); - fp << scientific; - if (!atom->sp_flag) { - fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" - << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" - << setw(18 + 1) << "max_devi_f" << setw(18 + 1) << "min_devi_f" - << setw(18 + 1) << "avg_devi_f"; - if (out_each) { - // at this time, we don't know how many atoms - fp << setw(18 + 1) << "atm_devi_f(N)"; - } - fp << endl; - } else { - fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" - << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" - << setw(18 + 1) << "max_devi_fr" << setw(18 + 1) << "min_devi_fr" - << setw(18 + 1) << "avg_devi_fr" << setw(18 + 1) << "max_devi_fm" - << setw(18 + 1) << "min_devi_fm" << setw(18 + 1) << "avg_devi_fm" - << endl; - } - } else { - fp.open(out_file, std::ofstream::out | std::ofstream::app); - fp << scientific; - } - } - string pre = " "; - cout << pre << ">>> Info of model(s):" << endl - << pre << "using " << setw(3) << numb_models << " model(s): "; - if (narg == 1) { - cout << arg[0] << " "; - } else { - for (int ii = 0; ii < models.size(); ++ii) { - cout << models[ii] << " "; - } - } - cout << endl - << pre << "rcut in model: " << cutoff << endl - << pre << "ntypes in model: " << numb_types << endl; - if (fparam.size() > 0) { - cout << pre << "using fparam(s): "; - for (int ii = 0; ii < dim_fparam; ++ii) { - cout << fparam[ii] << " "; - } - cout << endl; - } - if (do_compute_fparam) { - cout << pre << "using compute id (fparam): "; - cout << compute_fparam_id << " " << endl; - } - if (do_compute_aparam) { - cout << pre << "using compute id (aparam): "; - cout << compute_aparam_id << " " << endl; - } - if (aparam.size() > 0) { - cout << pre << "using aparam(s): "; - for (int ii = 0; ii < aparam.size(); ++ii) { - cout << aparam[ii] << " "; - } - cout << endl; - } - if (do_ttm) { - cout << pre << "using ttm fix: "; - cout << ttm_fix_id << " "; - if (dim_fparam > 0) { - cout << "(fparam)" << endl; - } else if (dim_aparam > 0) { - cout << "(aparam)" << endl; - } - } - } - - // comm_reverse = numb_models * 3; - if (atom->sp_flag) { - comm_reverse = numb_models * 3 * 2; - } else { - comm_reverse = numb_models * 3; - } - all_force.resize(numb_models); -} - void PairDeepMDBase::read_restart(FILE *) { is_restart = true; } void PairDeepMDBase::write_restart(FILE *) { @@ -724,7 +447,7 @@ void PairDeepMDBase::coeff(int narg, char **arg) { // the number of types in the system matches that in the model std::vector type_map; std::string type_map_str; - deep_pot.get_type_map(type_map_str); + deep_base.get_type_map(type_map_str); // convert the string to a vector of strings std::istringstream iss(type_map_str); std::string type_name; diff --git a/source/lmp/pair_base.h b/source/lmp/pair_base.h index 68fc4c1bde..47d97591cd 100644 --- a/source/lmp/pair_base.h +++ b/source/lmp/pair_base.h @@ -9,9 +9,9 @@ #include "pair.h" #ifdef DP_USE_CXX_API #ifdef LMPPLUGIN -#include "DeepPot.h" +#include "DeepBaseModel.h" #else -#include "deepmd/DeepPot.h" +#include "deepmd/DeepBaseModel.h" #endif namespace deepmd_compat = deepmd; #else @@ -30,10 +30,12 @@ namespace deepmd_compat = deepmd::hpp; namespace LAMMPS_NS { class PairDeepMDBase : public Pair { public: - PairDeepMDBase(class LAMMPS *, const char *); + PairDeepMDBase(class LAMMPS *, + const char *, + deepmd_compat::DeepBaseModel &, + deepmd_compat::DeepBaseModelDevi &); ~PairDeepMDBase() override; void *extract(const char *, int &) override; - void settings(int, char **) override; void coeff(int, char **) override; void init_style() override; void write_restart(FILE *) override; @@ -50,8 +52,8 @@ class PairDeepMDBase : public Pair { double ener_unit_cvt_factor, dist_unit_cvt_factor, force_unit_cvt_factor; protected: - deepmd_compat::DeepPot deep_pot; - deepmd_compat::DeepPotModelDevi deep_pot_model_devi; + deepmd_compat::DeepBaseModel deep_base; + deepmd_compat::DeepBaseModelDevi deep_base_model_devi; virtual void allocate(); double **scale; unsigned numb_models; @@ -59,7 +61,6 @@ class PairDeepMDBase : public Pair { int numb_types; int numb_types_spin; std::vector > all_force; - std::vector > all_force_mag; std::ofstream fp; int out_freq; std::string out_file; diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index d05e0df626..573d6a63b6 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -85,7 +85,8 @@ static const char cite_user_deepmd_package[] = "}\n\n"; PairDeepMD::PairDeepMD(LAMMPS *lmp) - : PairDeepMDBase(lmp, cite_user_deepmd_package) { + : PairDeepMDBase( + lmp, cite_user_deepmd_package, deep_pot, deep_pot_model_devi) { // Constructor body can be empty } @@ -93,6 +94,289 @@ PairDeepMD::~PairDeepMD() { // Ensure base class destructor is called } +static bool is_key(const string &input) { + vector keys; + keys.push_back("out_freq"); + keys.push_back("out_file"); + keys.push_back("fparam"); + keys.push_back("aparam"); + keys.push_back("fparam_from_compute"); + keys.push_back("aparam_from_compute"); + keys.push_back("ttm"); + keys.push_back("atomic"); + keys.push_back("relative"); + keys.push_back("relative_v"); + keys.push_back("virtual_len"); + keys.push_back("spin_norm"); + + for (int ii = 0; ii < keys.size(); ++ii) { + if (input == keys[ii]) { + return true; + } + } + return false; +} + +void PairDeepMD::settings(int narg, char **arg) { + if (narg <= 0) { + error->all(FLERR, "Illegal pair_style command"); + } + + vector models; + int iarg = 0; + while (iarg < narg) { + if (is_key(arg[iarg])) { + break; + } + iarg++; + } + for (int ii = 0; ii < iarg; ++ii) { + models.push_back(arg[ii]); + } + numb_models = models.size(); + if (numb_models == 1) { + try { + deep_pot.init(arg[0], get_node_rank(), get_file_content(arg[0])); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + cutoff = deep_pot.cutoff() * dist_unit_cvt_factor; + numb_types = deep_pot.numb_types(); + numb_types_spin = deep_pot.numb_types_spin(); + dim_fparam = deep_pot.dim_fparam(); + dim_aparam = deep_pot.dim_aparam(); + } else { + try { + deep_pot.init(arg[0], get_node_rank(), get_file_content(arg[0])); + deep_pot_model_devi.init(models, get_node_rank(), + get_file_content(models)); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + cutoff = deep_pot_model_devi.cutoff() * dist_unit_cvt_factor; + numb_types = deep_pot_model_devi.numb_types(); + numb_types_spin = deep_pot_model_devi.numb_types_spin(); + dim_fparam = deep_pot_model_devi.dim_fparam(); + dim_aparam = deep_pot_model_devi.dim_aparam(); + assert(cutoff == deep_pot.cutoff() * dist_unit_cvt_factor); + assert(numb_types == deep_pot.numb_types()); + assert(numb_types_spin == deep_pot.numb_types_spin()); + assert(dim_fparam == deep_pot.dim_fparam()); + assert(dim_aparam == deep_pot.dim_aparam()); + } + + out_freq = 100; + out_file = "model_devi.out"; + out_each = 0; + out_rel = 0; + eps = 0.; + fparam.clear(); + aparam.clear(); + while (iarg < narg) { + if (!is_key(arg[iarg])) { + error->all(FLERR, + "Illegal pair_style command\nwrong number of parameters\n"); + } + if (string(arg[iarg]) == string("out_freq")) { + if (iarg + 1 >= narg) { + error->all(FLERR, "Illegal out_freq, not provided"); + } + out_freq = atoi(arg[iarg + 1]); + iarg += 2; + } else if (string(arg[iarg]) == string("out_file")) { + if (iarg + 1 >= narg) { + error->all(FLERR, "Illegal out_file, not provided"); + } + out_file = string(arg[iarg + 1]); + iarg += 2; + } else if (string(arg[iarg]) == string("fparam")) { + for (int ii = 0; ii < dim_fparam; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + char tmp[1024]; + sprintf(tmp, "Illegal fparam, the dimension should be %d", + dim_fparam); + error->all(FLERR, tmp); + } + fparam.push_back(atof(arg[iarg + 1 + ii])); + } + iarg += 1 + dim_fparam; + } else if (string(arg[iarg]) == string("aparam")) { + for (int ii = 0; ii < dim_aparam; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + char tmp[1024]; + sprintf(tmp, "Illegal aparam, the dimension should be %d", + dim_aparam); + error->all(FLERR, tmp); + } + aparam.push_back(atof(arg[iarg + 1 + ii])); + } + iarg += 1 + dim_aparam; + } else if (string(arg[iarg]) == string("ttm")) { +#ifdef USE_TTM + for (int ii = 0; ii < 1; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + error->all(FLERR, "invalid ttm key: should be ttm ttm_fix_id(str)"); + } + } + do_ttm = true; + ttm_fix_id = arg[iarg + 1]; + iarg += 1 + 1; +#else + error->all(FLERR, + "The deepmd-kit was compiled without support for TTM, please " + "rebuild it with LAMMPS version >=20210831"); +#endif + } + + /////////////////////////////////////////////// + // pair_style deepmd cp.pb fparam_from_compute TEMP + // compute TEMP all temp + ////////////////////////////////////////////// + else if (string(arg[iarg]) == string("fparam_from_compute")) { + for (int ii = 0; ii < 1; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + error->all(FLERR, + "invalid fparam_from_compute key: should be " + "fparam_from_compute compute_fparam_id(str)"); + } + } + do_compute_fparam = true; + compute_fparam_id = arg[iarg + 1]; + iarg += 1 + 1; + } else if (string(arg[iarg]) == string("aparam_from_compute")) { + for (int ii = 0; ii < 1; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + error->all(FLERR, + "invalid aparam_from_compute key: should be " + "aparam_from_compute compute_aparam_id(str)"); + } + } + do_compute_aparam = true; + compute_aparam_id = arg[iarg + 1]; + iarg += 1 + 1; + } else if (string(arg[iarg]) == string("atomic")) { + out_each = 1; + iarg += 1; + } else if (string(arg[iarg]) == string("relative")) { + out_rel = 1; + eps = atof(arg[iarg + 1]) / ener_unit_cvt_factor; + iarg += 2; + } else if (string(arg[iarg]) == string("relative_v")) { + out_rel_v = 1; + eps_v = atof(arg[iarg + 1]) / ener_unit_cvt_factor; + iarg += 2; + } else if (string(arg[iarg]) == string("virtual_len")) { + virtual_len.resize(numb_types_spin); + for (int ii = 0; ii < numb_types_spin; ++ii) { + virtual_len[ii] = atof(arg[iarg + ii + 1]); + } + iarg += numb_types_spin + 1; + } else if (string(arg[iarg]) == string("spin_norm")) { + spin_norm.resize(numb_types_spin); + for (int ii = 0; ii < numb_types_spin; ++ii) { + spin_norm[ii] = atof(arg[iarg + ii + 1]); + } + iarg += numb_types_spin + 1; + } + } + + if (out_freq < 0) { + error->all(FLERR, "Illegal out_freq, should be >= 0"); + } + if ((int)do_ttm + (int)do_compute_aparam + (int)(aparam.size() > 0) > 1) { + error->all(FLERR, + "aparam, aparam_from_compute, and ttm should NOT be set " + "simultaneously"); + } + if (do_compute_fparam && fparam.size() > 0) { + error->all( + FLERR, + "fparam and fparam_from_compute should NOT be set simultaneously"); + } + + if (comm->me == 0) { + if (numb_models > 1 && out_freq > 0) { + if (!is_restart) { + fp.open(out_file); + fp << scientific; + if (!atom->sp_flag) { + fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" + << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" + << setw(18 + 1) << "max_devi_f" << setw(18 + 1) << "min_devi_f" + << setw(18 + 1) << "avg_devi_f"; + if (out_each) { + // at this time, we don't know how many atoms + fp << setw(18 + 1) << "atm_devi_f(N)"; + } + fp << endl; + } else { + fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" + << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" + << setw(18 + 1) << "max_devi_fr" << setw(18 + 1) << "min_devi_fr" + << setw(18 + 1) << "avg_devi_fr" << setw(18 + 1) << "max_devi_fm" + << setw(18 + 1) << "min_devi_fm" << setw(18 + 1) << "avg_devi_fm" + << endl; + } + } else { + fp.open(out_file, std::ofstream::out | std::ofstream::app); + fp << scientific; + } + } + string pre = " "; + cout << pre << ">>> Info of model(s):" << endl + << pre << "using " << setw(3) << numb_models << " model(s): "; + if (narg == 1) { + cout << arg[0] << " "; + } else { + for (int ii = 0; ii < models.size(); ++ii) { + cout << models[ii] << " "; + } + } + cout << endl + << pre << "rcut in model: " << cutoff << endl + << pre << "ntypes in model: " << numb_types << endl; + if (fparam.size() > 0) { + cout << pre << "using fparam(s): "; + for (int ii = 0; ii < dim_fparam; ++ii) { + cout << fparam[ii] << " "; + } + cout << endl; + } + if (do_compute_fparam) { + cout << pre << "using compute id (fparam): "; + cout << compute_fparam_id << " " << endl; + } + if (do_compute_aparam) { + cout << pre << "using compute id (aparam): "; + cout << compute_aparam_id << " " << endl; + } + if (aparam.size() > 0) { + cout << pre << "using aparam(s): "; + for (int ii = 0; ii < aparam.size(); ++ii) { + cout << aparam[ii] << " "; + } + cout << endl; + } + if (do_ttm) { + cout << pre << "using ttm fix: "; + cout << ttm_fix_id << " "; + if (dim_fparam > 0) { + cout << "(fparam)" << endl; + } else if (dim_aparam > 0) { + cout << "(aparam)" << endl; + } + } + } + + // comm_reverse = numb_models * 3; + if (atom->sp_flag) { + comm_reverse = numb_models * 3 * 2; + } else { + comm_reverse = numb_models * 3; + } + all_force.resize(numb_models); +} + void PairDeepMD::compute(int eflag, int vflag) { if (numb_models == 0) { return; @@ -136,7 +420,6 @@ void PairDeepMD::compute(int eflag, int vflag) { double dener(0); vector dforce(nall * 3); - vector dforce_mag(nall * 3); vector dvirial(9, 0); vector dcoord(nall * 3, 0.); vector dbox(9, 0); @@ -290,7 +573,6 @@ void PairDeepMD::compute(int eflag, int vflag) { // deep_pot_model_devi.compute_avg (dvatom, all_atom_virial); dener = all_energy[0]; dforce = all_force[0]; - dforce_mag = all_force_mag[0]; dvirial = all_virial[0]; if (eflag_atom) { deatom = all_atom_energy[0]; diff --git a/source/lmp/pair_deepmd.h b/source/lmp/pair_deepmd.h index 5a9024e3d7..5f29134277 100644 --- a/source/lmp/pair_deepmd.h +++ b/source/lmp/pair_deepmd.h @@ -12,6 +12,22 @@ PairStyle(deepmd, PairDeepMD) #ifndef LMP_PAIR_NNP_H #define LMP_PAIR_NNP_H +#ifdef DP_USE_CXX_API +#ifdef LMPPLUGIN +#include "DeepPot.h" +#else +#include "deepmd/DeepPot.h" +#endif +namespace deepmd_compat = deepmd; +#else +#ifdef LMPPLUGIN +#include "deepmd.hpp" +#else +#include "deepmd/deepmd.hpp" +#endif +namespace deepmd_compat = deepmd::hpp; +#endif + #include #include #include @@ -28,10 +44,15 @@ class PairDeepMD : public PairDeepMDBase { public: PairDeepMD(class LAMMPS *); ~PairDeepMD() override; + void settings(int, char **) override; void compute(int, int) override; int pack_reverse_comm(int, int, double *) override; void unpack_reverse_comm(int, int *, double *) override; + protected: + deepmd_compat::DeepPot deep_pot; + deepmd_compat::DeepPotModelDevi deep_pot_model_devi; + private: CommBrickDeepMD *commdata_; }; diff --git a/source/lmp/pair_deepspin.cpp b/source/lmp/pair_deepspin.cpp index 01ef220586..70b24b058c 100644 --- a/source/lmp/pair_deepspin.cpp +++ b/source/lmp/pair_deepspin.cpp @@ -85,7 +85,8 @@ static const char cite_user_deepmd_package[] = "}\n\n"; PairDeepSpin::PairDeepSpin(LAMMPS *lmp) - : PairDeepMDBase(lmp, cite_user_deepmd_package) { + : PairDeepMDBase( + lmp, cite_user_deepmd_package, deep_spin, deep_spin_model_devi) { // Constructor body can be empty } @@ -93,6 +94,289 @@ PairDeepSpin::~PairDeepSpin() { // Ensure base class destructor is called } +static bool is_key(const string &input) { + vector keys; + keys.push_back("out_freq"); + keys.push_back("out_file"); + keys.push_back("fparam"); + keys.push_back("aparam"); + keys.push_back("fparam_from_compute"); + keys.push_back("aparam_from_compute"); + keys.push_back("ttm"); + keys.push_back("atomic"); + keys.push_back("relative"); + keys.push_back("relative_v"); + keys.push_back("virtual_len"); + keys.push_back("spin_norm"); + + for (int ii = 0; ii < keys.size(); ++ii) { + if (input == keys[ii]) { + return true; + } + } + return false; +} + +void PairDeepSpin::settings(int narg, char **arg) { + if (narg <= 0) { + error->all(FLERR, "Illegal pair_style command"); + } + + vector models; + int iarg = 0; + while (iarg < narg) { + if (is_key(arg[iarg])) { + break; + } + iarg++; + } + for (int ii = 0; ii < iarg; ++ii) { + models.push_back(arg[ii]); + } + numb_models = models.size(); + if (numb_models == 1) { + try { + deep_spin.init(arg[0], get_node_rank(), get_file_content(arg[0])); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + cutoff = deep_spin.cutoff() * dist_unit_cvt_factor; + numb_types = deep_spin.numb_types(); + numb_types_spin = deep_spin.numb_types_spin(); + dim_fparam = deep_spin.dim_fparam(); + dim_aparam = deep_spin.dim_aparam(); + } else { + try { + deep_spin.init(arg[0], get_node_rank(), get_file_content(arg[0])); + deep_spin_model_devi.init(models, get_node_rank(), + get_file_content(models)); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + cutoff = deep_spin_model_devi.cutoff() * dist_unit_cvt_factor; + numb_types = deep_spin_model_devi.numb_types(); + numb_types_spin = deep_spin_model_devi.numb_types_spin(); + dim_fparam = deep_spin_model_devi.dim_fparam(); + dim_aparam = deep_spin_model_devi.dim_aparam(); + assert(cutoff == deep_spin.cutoff() * dist_unit_cvt_factor); + assert(numb_types == deep_spin.numb_types()); + assert(numb_types_spin == deep_spin.numb_types_spin()); + assert(dim_fparam == deep_spin.dim_fparam()); + assert(dim_aparam == deep_spin.dim_aparam()); + } + + out_freq = 100; + out_file = "model_devi.out"; + out_each = 0; + out_rel = 0; + eps = 0.; + fparam.clear(); + aparam.clear(); + while (iarg < narg) { + if (!is_key(arg[iarg])) { + error->all(FLERR, + "Illegal pair_style command\nwrong number of parameters\n"); + } + if (string(arg[iarg]) == string("out_freq")) { + if (iarg + 1 >= narg) { + error->all(FLERR, "Illegal out_freq, not provided"); + } + out_freq = atoi(arg[iarg + 1]); + iarg += 2; + } else if (string(arg[iarg]) == string("out_file")) { + if (iarg + 1 >= narg) { + error->all(FLERR, "Illegal out_file, not provided"); + } + out_file = string(arg[iarg + 1]); + iarg += 2; + } else if (string(arg[iarg]) == string("fparam")) { + for (int ii = 0; ii < dim_fparam; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + char tmp[1024]; + sprintf(tmp, "Illegal fparam, the dimension should be %d", + dim_fparam); + error->all(FLERR, tmp); + } + fparam.push_back(atof(arg[iarg + 1 + ii])); + } + iarg += 1 + dim_fparam; + } else if (string(arg[iarg]) == string("aparam")) { + for (int ii = 0; ii < dim_aparam; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + char tmp[1024]; + sprintf(tmp, "Illegal aparam, the dimension should be %d", + dim_aparam); + error->all(FLERR, tmp); + } + aparam.push_back(atof(arg[iarg + 1 + ii])); + } + iarg += 1 + dim_aparam; + } else if (string(arg[iarg]) == string("ttm")) { +#ifdef USE_TTM + for (int ii = 0; ii < 1; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + error->all(FLERR, "invalid ttm key: should be ttm ttm_fix_id(str)"); + } + } + do_ttm = true; + ttm_fix_id = arg[iarg + 1]; + iarg += 1 + 1; +#else + error->all(FLERR, + "The deepmd-kit was compiled without support for TTM, please " + "rebuild it with LAMMPS version >=20210831"); +#endif + } + + /////////////////////////////////////////////// + // pair_style deepmd cp.pb fparam_from_compute TEMP + // compute TEMP all temp + ////////////////////////////////////////////// + else if (string(arg[iarg]) == string("fparam_from_compute")) { + for (int ii = 0; ii < 1; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + error->all(FLERR, + "invalid fparam_from_compute key: should be " + "fparam_from_compute compute_fparam_id(str)"); + } + } + do_compute_fparam = true; + compute_fparam_id = arg[iarg + 1]; + iarg += 1 + 1; + } else if (string(arg[iarg]) == string("aparam_from_compute")) { + for (int ii = 0; ii < 1; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + error->all(FLERR, + "invalid aparam_from_compute key: should be " + "aparam_from_compute compute_aparam_id(str)"); + } + } + do_compute_aparam = true; + compute_aparam_id = arg[iarg + 1]; + iarg += 1 + 1; + } else if (string(arg[iarg]) == string("atomic")) { + out_each = 1; + iarg += 1; + } else if (string(arg[iarg]) == string("relative")) { + out_rel = 1; + eps = atof(arg[iarg + 1]) / ener_unit_cvt_factor; + iarg += 2; + } else if (string(arg[iarg]) == string("relative_v")) { + out_rel_v = 1; + eps_v = atof(arg[iarg + 1]) / ener_unit_cvt_factor; + iarg += 2; + } else if (string(arg[iarg]) == string("virtual_len")) { + virtual_len.resize(numb_types_spin); + for (int ii = 0; ii < numb_types_spin; ++ii) { + virtual_len[ii] = atof(arg[iarg + ii + 1]); + } + iarg += numb_types_spin + 1; + } else if (string(arg[iarg]) == string("spin_norm")) { + spin_norm.resize(numb_types_spin); + for (int ii = 0; ii < numb_types_spin; ++ii) { + spin_norm[ii] = atof(arg[iarg + ii + 1]); + } + iarg += numb_types_spin + 1; + } + } + + if (out_freq < 0) { + error->all(FLERR, "Illegal out_freq, should be >= 0"); + } + if ((int)do_ttm + (int)do_compute_aparam + (int)(aparam.size() > 0) > 1) { + error->all(FLERR, + "aparam, aparam_from_compute, and ttm should NOT be set " + "simultaneously"); + } + if (do_compute_fparam && fparam.size() > 0) { + error->all( + FLERR, + "fparam and fparam_from_compute should NOT be set simultaneously"); + } + + if (comm->me == 0) { + if (numb_models > 1 && out_freq > 0) { + if (!is_restart) { + fp.open(out_file); + fp << scientific; + if (!atom->sp_flag) { + fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" + << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" + << setw(18 + 1) << "max_devi_f" << setw(18 + 1) << "min_devi_f" + << setw(18 + 1) << "avg_devi_f"; + if (out_each) { + // at this time, we don't know how many atoms + fp << setw(18 + 1) << "atm_devi_f(N)"; + } + fp << endl; + } else { + fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" + << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" + << setw(18 + 1) << "max_devi_fr" << setw(18 + 1) << "min_devi_fr" + << setw(18 + 1) << "avg_devi_fr" << setw(18 + 1) << "max_devi_fm" + << setw(18 + 1) << "min_devi_fm" << setw(18 + 1) << "avg_devi_fm" + << endl; + } + } else { + fp.open(out_file, std::ofstream::out | std::ofstream::app); + fp << scientific; + } + } + string pre = " "; + cout << pre << ">>> Info of model(s):" << endl + << pre << "using " << setw(3) << numb_models << " model(s): "; + if (narg == 1) { + cout << arg[0] << " "; + } else { + for (int ii = 0; ii < models.size(); ++ii) { + cout << models[ii] << " "; + } + } + cout << endl + << pre << "rcut in model: " << cutoff << endl + << pre << "ntypes in model: " << numb_types << endl; + if (fparam.size() > 0) { + cout << pre << "using fparam(s): "; + for (int ii = 0; ii < dim_fparam; ++ii) { + cout << fparam[ii] << " "; + } + cout << endl; + } + if (do_compute_fparam) { + cout << pre << "using compute id (fparam): "; + cout << compute_fparam_id << " " << endl; + } + if (do_compute_aparam) { + cout << pre << "using compute id (aparam): "; + cout << compute_aparam_id << " " << endl; + } + if (aparam.size() > 0) { + cout << pre << "using aparam(s): "; + for (int ii = 0; ii < aparam.size(); ++ii) { + cout << aparam[ii] << " "; + } + cout << endl; + } + if (do_ttm) { + cout << pre << "using ttm fix: "; + cout << ttm_fix_id << " "; + if (dim_fparam > 0) { + cout << "(fparam)" << endl; + } else if (dim_aparam > 0) { + cout << "(aparam)" << endl; + } + } + } + + // comm_reverse = numb_models * 3; + if (atom->sp_flag) { + comm_reverse = numb_models * 3 * 2; + } else { + comm_reverse = numb_models * 3; + } + all_force.resize(numb_models); +} + void PairDeepSpin::compute(int eflag, int vflag) { if (numb_models == 0) { return; @@ -212,9 +496,9 @@ void PairDeepSpin::compute(int eflag, int vflag) { // cvflag_atom is the right flag for the cvatom matrix if (!(eflag_atom || cvflag_atom)) { try { - deep_pot.compute_spin(dener, dforce, dforce_mag, dvirial, dcoord, - dspin, dtype, dbox, nghost, lmp_list, ago, - fparam, daparam); + deep_spin.compute_spin(dener, dforce, dforce_mag, dvirial, dcoord, + dspin, dtype, dbox, nghost, lmp_list, ago, + fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } @@ -224,9 +508,9 @@ void PairDeepSpin::compute(int eflag, int vflag) { vector deatom(nall * 1, 0); vector dvatom(nall * 9, 0); try { - deep_pot.compute_spin(dener, dforce, dforce_mag, dvirial, deatom, - dvatom, dcoord, dspin, dtype, dbox, nghost, - lmp_list, ago, fparam, daparam); + deep_spin.compute_spin(dener, dforce, dforce_mag, dvirial, deatom, + dvatom, dcoord, dspin, dtype, dbox, nghost, + lmp_list, ago, fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } @@ -276,7 +560,7 @@ void PairDeepSpin::compute(int eflag, int vflag) { vector> all_atom_virial; if (!(eflag_atom || cvflag_atom)) { try { - deep_pot_model_devi.compute_spin( + deep_spin_model_devi.compute_spin( all_energy, all_force, all_force_mag, all_virial, dcoord, dspin, dtype, dbox, nghost, lmp_list, ago, fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { @@ -284,7 +568,7 @@ void PairDeepSpin::compute(int eflag, int vflag) { } } else { try { - deep_pot_model_devi.compute_spin( + deep_spin_model_devi.compute_spin( all_energy, all_force, all_force_mag, all_virial, all_atom_energy, all_atom_virial, dcoord, dspin, dtype, dbox, nghost, lmp_list, ago, fparam, daparam); @@ -292,11 +576,11 @@ void PairDeepSpin::compute(int eflag, int vflag) { error->one(FLERR, e.what()); } } - // deep_pot_model_devi.compute_avg (dener, all_energy); - // deep_pot_model_devi.compute_avg (dforce, all_force); - // deep_pot_model_devi.compute_avg (dvirial, all_virial); - // deep_pot_model_devi.compute_avg (deatom, all_atom_energy); - // deep_pot_model_devi.compute_avg (dvatom, all_atom_virial); + // deep_spin_model_devi.compute_avg (dener, all_energy); + // deep_spin_model_devi.compute_avg (dforce, all_force); + // deep_spin_model_devi.compute_avg (dvirial, all_virial); + // deep_spin_model_devi.compute_avg (deatom, all_atom_energy); + // deep_spin_model_devi.compute_avg (dvatom, all_atom_virial); dener = all_energy[0]; dforce = all_force[0]; dforce_mag = all_force_mag[0]; @@ -353,10 +637,10 @@ void PairDeepSpin::compute(int eflag, int vflag) { vector tmp_avg_f; vector std_fm; vector tmp_avg_fm; - deep_pot_model_devi.compute_avg(tmp_avg_f, all_force); - deep_pot_model_devi.compute_std_f(std_f, tmp_avg_f, all_force); + deep_spin_model_devi.compute_avg(tmp_avg_f, all_force); + deep_spin_model_devi.compute_std_f(std_f, tmp_avg_f, all_force); if (out_rel == 1) { - deep_pot_model_devi.compute_relative_std_f(std_f, tmp_avg_f, eps); + deep_spin_model_devi.compute_relative_std_f(std_f, tmp_avg_f, eps); } double min = numeric_limits::max(), max = 0, avg = 0; ana_st(max, min, avg, std_f, nlocal); @@ -366,10 +650,10 @@ void PairDeepSpin::compute(int eflag, int vflag) { MPI_Reduce(&max, &all_f_max, 1, MPI_DOUBLE, MPI_MAX, 0, world); MPI_Reduce(&avg, &all_f_avg, 1, MPI_DOUBLE, MPI_SUM, 0, world); all_f_avg /= double(atom->natoms); - deep_pot_model_devi.compute_avg(tmp_avg_fm, all_force_mag); - deep_pot_model_devi.compute_std_f(std_fm, tmp_avg_fm, all_force_mag); + deep_spin_model_devi.compute_avg(tmp_avg_fm, all_force_mag); + deep_spin_model_devi.compute_std_f(std_fm, tmp_avg_fm, all_force_mag); if (out_rel == 1) { - deep_pot_model_devi.compute_relative_std_f(std_fm, tmp_avg_fm, eps); + deep_spin_model_devi.compute_relative_std_f(std_fm, tmp_avg_fm, eps); } min = numeric_limits::max(), max = 0, avg = 0; ana_st(max, min, avg, std_fm, nlocal); @@ -399,12 +683,12 @@ void PairDeepSpin::compute(int eflag, int vflag) { double all_v_min = numeric_limits::max(), all_v_max = 0, all_v_avg = 0; if (rank == 0) { - deep_pot_model_devi.compute_avg(avg_virial, all_virial_1); - deep_pot_model_devi.compute_std(std_virial, avg_virial, all_virial_1, - 1); + deep_spin_model_devi.compute_avg(avg_virial, all_virial_1); + deep_spin_model_devi.compute_std(std_virial, avg_virial, all_virial_1, + 1); if (out_rel_v == 1) { - deep_pot_model_devi.compute_relative_std(std_virial, avg_virial, - eps_v, 1); + deep_spin_model_devi.compute_relative_std(std_virial, avg_virial, + eps_v, 1); } for (int ii = 0; ii < 9; ++ii) { if (std_virial[ii] > all_v_max) { @@ -483,8 +767,8 @@ void PairDeepSpin::compute(int eflag, int vflag) { } else { if (numb_models == 1) { try { - deep_pot.compute_spin(dener, dforce, dforce_mag, dvirial, dcoord, dspin, - dtype, dbox); + deep_spin.compute_spin(dener, dforce, dforce_mag, dvirial, dcoord, + dspin, dtype, dbox); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } diff --git a/source/lmp/pair_deepspin.h b/source/lmp/pair_deepspin.h index 125caa1b9a..3363185405 100644 --- a/source/lmp/pair_deepspin.h +++ b/source/lmp/pair_deepspin.h @@ -12,6 +12,22 @@ PairStyle(deepspin, PairDeepSpin) #ifndef LMP_PAIR_NNP_SPIN_H #define LMP_PAIR_NNP_SPIN_H +#ifdef DP_USE_CXX_API +#ifdef LMPPLUGIN +#include "DeepSpin.h" +#else +#include "deepmd/DeepSpin.h" +#endif +namespace deepmd_compat = deepmd; +#else +#ifdef LMPPLUGIN +#include "deepmd.hpp" +#else +#include "deepmd/deepmd.hpp" +#endif +namespace deepmd_compat = deepmd::hpp; +#endif + #include #include #include @@ -28,10 +44,16 @@ class PairDeepSpin : public PairDeepMDBase { public: PairDeepSpin(class LAMMPS *); ~PairDeepSpin() override; + void settings(int, char **) override; void compute(int, int) override; int pack_reverse_comm(int, int, double *) override; void unpack_reverse_comm(int, int *, double *) override; + protected: + deepmd_compat::DeepSpin deep_spin; + deepmd_compat::DeepSpinModelDevi deep_spin_model_devi; + std::vector > all_force_mag; + private: CommBrickDeepSpin *commdata_; }; From 799b4e53e729fbe4cc6bf16dbbfbd6e8e9499071 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Tue, 5 Nov 2024 00:09:54 +0800 Subject: [PATCH 38/94] rm dead code --- source/api_cc/include/DeepPot.h | 439 +----------- source/api_cc/include/DeepPotPT.h | 144 ---- source/api_cc/include/DeepPotTF.h | 117 --- source/api_cc/src/DeepPot.cc | 520 +------------- source/api_cc/src/DeepPotPT.cc | 443 +----------- source/api_cc/src/DeepPotTF.cc | 666 +----------------- ...pt_spin.cc => test_deeppot_dpa_pt_spin.cc} | 20 +- source/api_cc/tests/test_deeppot_tf_spin.cc | 8 +- source/lmp/plugin/deepmdplugin.cpp | 3 + 9 files changed, 22 insertions(+), 2338 deletions(-) rename source/api_cc/tests/{test_deeppot_dpa1_pt_spin.cc => test_deeppot_dpa_pt_spin.cc} (96%) diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h index 86f07d33c4..196b8f2910 100644 --- a/source/api_cc/include/DeepPot.h +++ b/source/api_cc/include/DeepPot.h @@ -89,63 +89,6 @@ class DeepPotBase : public DeepBaseModelBase { const bool atomic) = 0; /** @} */ - /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, - *and atomic virial by using this DP with spin input. - * @note The double precision interface is used by i-PI, GROMACS, ABACUS, and - *CP2k. - * @param[out] ener The system energy. - * @param[out] force The force on each atom. - * @param[out] force_mag The magnetic force on each atom. - * @param[out] virial The virial. - * @param[out] atom_energy The atomic energy. - * @param[out] atom_virial The atomic virial. - * @param[in] coord The coordinates of atoms. The array should be of size - *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should - *be of size nframes x natoms x 3. - * @param[in] atype The atom types. The list should contain natoms ints. - * @param[in] box The cell of the region. The array should be of size nframes - *x 9. - * @param[in] fparam The frame parameter. The array can be of size : - * nframes x dim_fparam. - * dim_fparam. Then all frames are assumed to be provided with the same - *fparam. - * @param[in] aparam The atomic parameter The array can be of size : - * nframes x natoms x dim_aparam. - * natoms x dim_aparam. Then all frames are assumed to be provided with the - *same aparam. - * @param[in] atomic Request atomic energy and virial if atomic is true. - * @{ - **/ - virtual void computew(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic) = 0; - virtual void computew(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic) = 0; - /** @} */ - /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP. @@ -204,71 +147,6 @@ class DeepPotBase : public DeepBaseModelBase { const bool atomic) = 0; /** @} */ - /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, - *and atomic virial by using this DP with spin input. - * @note The double precision interface is used by LAMMPS and AMBER. - * @param[out] ener The system energy. - * @param[out] force The force on each atom. - * @param[out] force_mag The magnetic force on each atom. - * @param[out] virial The virial. - * @param[out] atom_energy The atomic energy. - * @param[out] atom_virial The atomic virial. - * @param[in] coord The coordinates of atoms. The array should be of size - *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should - *be of size nframes x natoms x 3. - * @param[in] atype The atom types. The list should contain natoms ints. - * @param[in] box The cell of the region. The array should be of size nframes - *x 9. - * @param[in] nghost The number of ghost atoms. - * @param[in] lmp_list The input neighbour list. - * @param[in] ago Update the internal neighbour list if ago is 0. - * @param[in] fparam The frame parameter. The array can be of size : - * nframes x dim_fparam. - * dim_fparam. Then all frames are assumed to be provided with the same - *fparam. - * @param[in] aparam The atomic parameter The array can be of size : - * nframes x natoms x dim_aparam. - * natoms x dim_aparam. Then all frames are assumed to be provided with the - *same aparam. - * @param[in] atomic Request atomic energy and virial if atomic is true. - * @{ - **/ - virtual void computew(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic) = 0; - virtual void computew(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic) = 0; - /** @} */ - /** * @brief Evaluate the energy, force, and virial with the mixed type *by using this DP. @@ -393,55 +271,6 @@ class DeepPot : public DeepBaseModel { const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); /** @} */ - /** - * @brief Evaluate the energy, force, magnetic force and virial by using this - *DP with spin input. - * @param[out] ener The system energy. - * @param[out] force The force on each atom. - * @param[out] force_mag The magnetic force on each atom. - * @param[out] virial The virial. - * @param[in] coord The coordinates of atoms. The array should be of size - *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should - *be of size nframes x natoms x 3. - * @param[in] atype The atom types. The list should contain natoms ints. - * @param[in] box The cell of the region. The array should be of size nframes - *x 9. - * @param[in] fparam The frame parameter. The array can be of size : - * nframes x dim_fparam. - * dim_fparam. Then all frames are assumed to be provided with the same - *fparam. - * @param[in] aparam The atomic parameter The array can be of size : - * nframes x natoms x dim_aparam. - * natoms x dim_aparam. Then all frames are assumed to be provided with the - *same aparam. - * @{ - **/ - template - void compute_spin( - ENERGYTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); - template - void compute_spin( - std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); - /** @} */ /** * @brief Evaluate the energy, force and virial by using this DP. @@ -491,64 +320,7 @@ class DeepPot : public DeepBaseModel { const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); /** @} */ - /** - * @brief Evaluate the energy, force, magnetic force and virial by using this - *DP with spin input. - * @param[out] ener The system energy. - * @param[out] force The force on each atom. - * @param[out] force_mag The magnetic force on each atom. - * @param[out] virial The virial. - * @param[in] coord The coordinates of atoms. The array should be of size - *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should - *be of size nframes x natoms x 3. - * @param[in] atype The atom types. The list should contain natoms ints. - * @param[in] box The cell of the region. The array should be of size nframes - *x 9. - * @param[in] nghost The number of ghost atoms. - * @param[in] inlist The input neighbour list. - * @param[in] ago Update the internal neighbour list if ago is 0. - * @param[in] fparam The frame parameter. The array can be of size : - * nframes x dim_fparam. - * dim_fparam. Then all frames are assumed to be provided with the same - *fparam. - * @param[in] aparam The atomic parameter The array can be of size : - * nframes x natoms x dim_aparam. - * natoms x dim_aparam. Then all frames are assumed to be provided with the - *same aparam. - * @{ - **/ - template - void compute_spin( - ENERGYTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); - template - void compute_spin( - std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); - /** @} */ + /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP. @@ -596,62 +368,6 @@ class DeepPot : public DeepBaseModel { const std::vector& aparam = std::vector()); /** @} */ - /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, - *and atomic virial by using this DP with spin input. - * @param[out] ener The system energy. - * @param[out] force The force on each atom. - * @param[out] force_mag The magnetic force on each atom. - * @param[out] virial The virial. - * @param[out] atom_energy The atomic energy. - * @param[out] atom_virial The atomic virial. - * @param[in] coord The coordinates of atoms. The array should be of size - *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should - *be of size nframes x natoms x 3. - * @param[in] atype The atom types. The list should contain natoms ints. - * @param[in] box The cell of the region. The array should be of size nframes - *x 9. - * @param[in] fparam The frame parameter. The array can be of size : - * nframes x dim_fparam. - * dim_fparam. Then all frames are assumed to be provided with the same - *fparam. - * @param[in] aparam The atomic parameter The array can be of size : - * nframes x natoms x dim_aparam. - * natoms x dim_aparam. Then all frames are assumed to be provided with the - *same aparam. - * @{ - **/ - template - void compute_spin( - ENERGYTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); - template - void compute_spin( - std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); - /** @} */ - /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP. @@ -708,70 +424,6 @@ class DeepPot : public DeepBaseModel { const std::vector& aparam = std::vector()); /** @} */ - /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, - *and atomic virial by using this DP with spin input. - * @param[out] ener The system energy. - * @param[out] force The force on each atom. - * @param[out] force_mag The magnetic force on each atom. - * @param[out] virial The virial. - * @param[out] atom_energy The atomic energy. - * @param[out] atom_virial The atomic virial. - * @param[in] coord The coordinates of atoms. The array should be of size - *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should - *be of size nframes x natoms x 3. - * @param[in] atype The atom types. The list should contain natoms ints. - * @param[in] box The cell of the region. The array should be of size nframes - *x 9. - * @param[in] nghost The number of ghost atoms. - * @param[in] lmp_list The input neighbour list. - * @param[in] ago Update the internal neighbour list if ago is 0. - * @param[in] fparam The frame parameter. The array can be of size : - * nframes x dim_fparam. - * dim_fparam. Then all frames are assumed to be provided with the same - *fparam. - * @param[in] aparam The atomic parameter The array can be of size : - * nframes x natoms x dim_aparam. - * natoms x dim_aparam. Then all frames are assumed to be provided with the - *same aparam. - * @{ - **/ - template - void compute_spin( - ENERGYTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); - template - void compute_spin( - std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); - /** @} */ /** * @brief Evaluate the energy, force, and virial with the mixed type *by using this DP. @@ -1005,48 +657,6 @@ class DeepPotModelDevi : public DeepBaseModelDevi { const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); - /** - * @brief Evaluate the energy, force, magnetic force and virial by using these - *DP models with spin input. - * @param[out] all_ener The system energies of all models. - * @param[out] all_force The forces on each atom of all models. - * @param[out] all_force_mag The magnetic forces on each atom of all models. - * @param[out] all_virial The virials of all models. - * @param[in] coord The coordinates of atoms. The array should be of size - *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should - *be of size nframes x natoms x 3. - * @param[in] atype The atom types. The list should contain natoms ints. - * @param[in] box The cell of the region. The array should be of size nframes - *x 9. - * @param[in] nghost The number of ghost atoms. - * @param[in] lmp_list The input neighbour list. - * @param[in] ago Update the internal neighbour list if ago is 0. - * @param[in] fparam The frame parameter. The array can be of size : - * nframes x dim_fparam. - * dim_fparam. Then all frames are assumed to be provided with the same - *fparam. - * @param[in] aparam The atomic parameter The array can be of size : - * nframes x natoms x dim_aparam. - * natoms x dim_aparam. Then all frames are assumed to be provided with the - *same aparam. dim_aparam. Then all frames and atoms are provided with the - *same aparam. - **/ - template - void compute_spin( - std::vector& all_ener, - std::vector>& all_force, - std::vector>& all_force_mag, - std::vector>& all_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using these DP models. @@ -1088,53 +698,6 @@ class DeepPotModelDevi : public DeepBaseModelDevi { const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); - /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, - *and atomic virial by using these DP models with spin input. - * @param[out] all_ener The system energies of all models. - * @param[out] all_force The forces on each atom of all models. - * @param[out] all_force_mag The magnetic forces on each atom of all models. - * @param[out] all_virial The virials of all models. - * @param[out] all_atom_energy The atomic energies of all models. - * @param[out] all_atom_virial The atomic virials of all models. - * @param[in] coord The coordinates of atoms. The array should be of size - *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should - *be of size nframes x natoms x 3. - * @param[in] atype The atom types. The list should contain natoms ints. - * @param[in] box The cell of the region. The array should be of size nframes - *x 9. - * @param[in] nghost The number of ghost atoms. - * @param[in] lmp_list The input neighbour list. - * @param[in] ago Update the internal neighbour list if ago is 0. - * @param[in] fparam The frame parameter. The array can be of size : - * nframes x dim_fparam. - * dim_fparam. Then all frames are assumed to be provided with the same - *fparam. - * @param[in] aparam The atomic parameter The array can be of size : - * nframes x natoms x dim_aparam. - * natoms x dim_aparam. Then all frames are assumed to be provided with the - *same aparam. dim_aparam. Then all frames and atoms are provided with the - *same aparam. - **/ - template - void compute_spin( - std::vector& all_ener, - std::vector>& all_force, - std::vector>& all_force_mag, - std::vector>& all_virial, - std::vector>& all_atom_energy, - std::vector>& all_atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); - protected: std::vector> dps; }; diff --git a/source/api_cc/include/DeepPotPT.h b/source/api_cc/include/DeepPotPT.h index d77b7fa485..21b78ca550 100644 --- a/source/api_cc/include/DeepPotPT.h +++ b/source/api_cc/include/DeepPotPT.h @@ -75,46 +75,6 @@ class DeepPotPT : public DeepPotBase { const std::vector& aparam, const bool atomic); - /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, - *and atomic virial by using this DP with spin input. - * @param[out] ener The system energy. - * @param[out] force The force on each atom. - * @param[out] force_mag The magnetic force on each atom. - * @param[out] virial The virial. - * @param[out] atom_energy The atomic energy. - * @param[out] atom_virial The atomic virial. - * @param[in] coord The coordinates of atoms. The array should be of size - *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should - *be of size nframes x natoms x 3. - * @param[in] atype The atom types. The list should contain natoms ints. - * @param[in] box The cell of the region. The array should be of size nframes - *x 9. - * @param[in] fparam The frame parameter. The array can be of size : - * nframes x dim_fparam. - * dim_fparam. Then all frames are assumed to be provided with the same - *fparam. - * @param[in] aparam The atomic parameter The array can be of size : - * nframes x natoms x dim_aparam. - * natoms x dim_aparam. Then all frames are assumed to be provided with the - *same aparam. - * @param[in] atomic Whether to compute the atomic energy and virial. - **/ - template - void compute(ENERGYVTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP. @@ -157,52 +117,6 @@ class DeepPotPT : public DeepPotBase { const std::vector& aparam, const bool atomic); - /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, - *and atomic virial by using this DP with spin input. - * @param[out] ener The system energy. - * @param[out] force The force on each atom. - * @param[out] force_mag The magnetic force on each atom. - * @param[out] virial The virial. - * @param[out] atom_energy The atomic energy. - * @param[out] atom_virial The atomic virial. - * @param[in] coord The coordinates of atoms. The array should be of size - *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should - *be of size nframes x natoms x 3. - * @param[in] atype The atom types. The list should contain natoms ints. - * @param[in] box The cell of the region. The array should be of size nframes - *x 9. - * @param[in] nghost The number of ghost atoms. - * @param[in] lmp_list The input neighbour list. - * @param[in] ago Update the internal neighbour list if ago is 0. - * @param[in] fparam The frame parameter. The array can be of size : - * nframes x dim_fparam. - * dim_fparam. Then all frames are assumed to be provided with the same - *fparam. - * @param[in] aparam The atomic parameter The array can be of size : - * nframes x natoms x dim_aparam. - * natoms x dim_aparam. Then all frames are assumed to be provided with the - *same aparam. - * @param[in] atomic Whether to compute the atomic energy and virial. - **/ - template - void compute(ENERGYVTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); /** * @brief Evaluate the energy, force, and virial with the mixed type *by using this DP. @@ -358,66 +272,10 @@ class DeepPotPT : public DeepPotBase { const bool atomic); void computew(std::vector& ener, std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); - void computew(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); - void computew(std::vector& ener, - std::vector& force, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); - void computew(std::vector& ener, - std::vector& force, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); - void computew(std::vector& ener, - std::vector& force, - std::vector& force_mag, std::vector& virial, std::vector& atom_energy, std::vector& atom_virial, const std::vector& coord, - const std::vector& spin, const std::vector& atype, const std::vector& box, const int nghost, @@ -428,12 +286,10 @@ class DeepPotPT : public DeepPotBase { const bool atomic); void computew(std::vector& ener, std::vector& force, - std::vector& force_mag, std::vector& virial, std::vector& atom_energy, std::vector& atom_virial, const std::vector& coord, - const std::vector& spin, const std::vector& atype, const std::vector& box, const int nghost, diff --git a/source/api_cc/include/DeepPotTF.h b/source/api_cc/include/DeepPotTF.h index cd2c376da7..1b6b75bce7 100644 --- a/source/api_cc/include/DeepPotTF.h +++ b/source/api_cc/include/DeepPotTF.h @@ -74,20 +74,6 @@ class DeepPotTF : public DeepPotBase { const std::vector& fparam, const std::vector& aparam, const bool atomic); - template - void compute(ENERGYVTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP. @@ -129,23 +115,6 @@ class DeepPotTF : public DeepPotBase { const std::vector& fparam, const std::vector& aparam, const bool atomic); - template - void compute(ENERGYVTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); /** * @brief Evaluate the energy, force, and virial with the mixed type *by using this DP. @@ -267,66 +236,10 @@ class DeepPotTF : public DeepPotBase { const bool atomic); void computew(std::vector& ener, std::vector& force, - std::vector& force_mag, std::vector& virial, std::vector& atom_energy, std::vector& atom_virial, const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); - void computew(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); - void computew(std::vector& ener, - std::vector& force, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); - void computew(std::vector& ener, - std::vector& force, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); - void computew(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, const std::vector& atype, const std::vector& box, const int nghost, @@ -337,12 +250,10 @@ class DeepPotTF : public DeepPotBase { const bool atomic); void computew(std::vector& ener, std::vector& force, - std::vector& force_mag, std::vector& virial, std::vector& atom_energy, std::vector& atom_virial, const std::vector& coord, - const std::vector& spin, const std::vector& atype, const std::vector& box, const int nghost, @@ -376,34 +287,6 @@ class DeepPotTF : public DeepPotBase { const std::vector& aparam, const bool atomic); - template - void extend(int& extend_inum, - std::vector& extend_ilist, - std::vector& extend_numneigh, - std::vector>& extend_neigh, - std::vector& extend_firstneigh, - std::vector& extend_dcoord, - std::vector& extend_atype, - int& extend_nghost, - std::map& new_idx_map, - std::map& old_idx_map, - const InputNlist& lmp_list, - const std::vector& dcoord, - const std::vector& atype, - const int nghost, - const std::vector& spin, - const int numb_types, - const int numb_types_spin, - const std::vector& virtual_len, - const std::vector& spin_norm); - - template - void extend_nlist(std::vector& extend_dcoord, - std::vector& extend_atype, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_); - void cum_sum(std::map&, std::map&); private: diff --git a/source/api_cc/src/DeepPot.cc b/source/api_cc/src/DeepPot.cc index 3f0c374ca8..d8d02aff5c 100644 --- a/source/api_cc/src/DeepPot.cc +++ b/source/api_cc/src/DeepPot.cc @@ -62,8 +62,7 @@ void DeepPot::init(const std::string& model, throw deepmd::deepmd_exception("Unknown file type"); } inited = true; - dpbase = (std::shared_ptr) - dp; // make sure the base funtions work + dpbase = dp; // make sure the base funtions work } // no nlist, no atomic : nframe @@ -134,89 +133,6 @@ template void DeepPot::compute(std::vector& dener, const std::vector& aparam); // above: no nlist, no atomic : nframe * precision -// support spin -// no nlist, no atomic : nframe -template -void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam_, - const std::vector& aparam_) { - std::vector dener_; - std::vector datom_energy_, datom_virial_; - dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, - datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, - false); - dener = dener_[0]; -} - -template -void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam_, - const std::vector& aparam_) { - std::vector datom_energy_, datom_virial_; - dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, - datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, - false); -} - -// no nlist, no atomic : nframe * precision -template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); - -template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); - -template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); - -template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); - // nlist, no atomic : nframe template void DeepPot::compute(ENERGYTYPE& dener, @@ -302,107 +218,6 @@ template void DeepPot::compute(std::vector& dener, const std::vector& fparam, const std::vector& aparam_); -// support spin -// nlist, no atomic : nframe -template -void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam_, - const std::vector& aparam__) { - std::vector dener_; - std::vector datom_energy_, datom_virial_; - dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, - datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, - ago, fparam_, aparam__, false); - dener = dener_[0]; -} - -template -void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam_, - const std::vector& aparam__) { - std::vector datom_energy_, datom_virial_; - dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, - datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, - ago, fparam_, aparam__, false); -} - -// nlist, no atomic : nframe * precision -template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); - -template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); - -template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); - -template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); - // no nlist, atomic : nframe template void DeepPot::compute(ENERGYTYPE& dener, @@ -480,97 +295,6 @@ template void DeepPot::compute(std::vector& dener, const std::vector& aparam); // above: no nlist, atomic : nframe * precision -// support spin -// no nlist, atomic : nframe -template -void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam_, - const std::vector& aparam_) { - std::vector dener_; - dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, - datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, - true); - dener = dener_[0]; -} -template -void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam_, - const std::vector& aparam_) { - dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, - datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, - true); -} -// no nlist, atomic : nframe * precision -template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); - -template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); - -template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); - -template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); - // nlist, atomic : nframe template void DeepPot::compute(ENERGYTYPE& dener, @@ -666,115 +390,6 @@ template void DeepPot::compute(std::vector& dener, const std::vector& fparam, const std::vector& aparam_); -// support spin -// nlist, atomic : nframe -template -void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam_, - const std::vector& aparam__) { - std::vector dener_; - dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, - datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, - ago, fparam_, aparam__, true); - dener = dener_[0]; -} -template -void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam_, - const std::vector& aparam__) { - dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, - datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, - ago, fparam_, aparam__, true); -} -// nlist, atomic : nframe * precision -template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); - -template void DeepPot::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); - -template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); - -template void DeepPot::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); - // mixed type template void DeepPot::compute_mixed_type(ENERGYTYPE& dener, @@ -1127,68 +742,6 @@ template void DeepPotModelDevi::compute( const std::vector& fparam, const std::vector& aparam); -// support spin -// nlist, no atomic -template -void DeepPotModelDevi::compute_spin( - std::vector& all_energy, - std::vector>& all_force, - std::vector>& all_force_mag, - std::vector>& all_virial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_) { - if (numb_models == 0) { - return; - } - all_energy.resize(numb_models); - all_force.resize(numb_models); - all_force_mag.resize(numb_models); - all_virial.resize(numb_models); - for (unsigned ii = 0; ii < numb_models; ++ii) { - dps[ii]->compute_spin(all_energy[ii], all_force[ii], all_force_mag[ii], - all_virial[ii], dcoord_, dspin_, datype_, dbox, - nghost, lmp_list, ago, fparam, aparam_); - } -} - -// nlist, no atomic: precision -template void DeepPotModelDevi::compute_spin( - std::vector& all_energy, - std::vector>& all_force, - std::vector>& all_force_mag, - std::vector>& all_virial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam); - -template void DeepPotModelDevi::compute_spin( - std::vector& all_energy, - std::vector>& all_force, - std::vector>& all_force_mag, - std::vector>& all_virial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam); - // nlist, atomic template void DeepPotModelDevi::compute( @@ -1250,74 +803,3 @@ template void DeepPotModelDevi::compute( const int& ago, const std::vector& fparam, const std::vector& aparam); - -// support spin -// nlist, atomic -template -void DeepPotModelDevi::compute_spin( - std::vector& all_energy, - std::vector>& all_force, - std::vector>& all_force_mag, - std::vector>& all_virial, - std::vector>& all_atom_energy, - std::vector>& all_atom_virial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_) { - if (numb_models == 0) { - return; - } - all_energy.resize(numb_models); - all_force.resize(numb_models); - all_force_mag.resize(numb_models); - all_virial.resize(numb_models); - all_atom_energy.resize(numb_models); - all_atom_virial.resize(numb_models); - for (unsigned ii = 0; ii < numb_models; ++ii) { - dps[ii]->compute_spin(all_energy[ii], all_force[ii], all_force_mag[ii], - all_virial[ii], all_atom_energy[ii], - all_atom_virial[ii], dcoord_, dspin_, datype_, dbox, - nghost, lmp_list, ago, fparam, aparam_); - } -} - -// nlist, atomic : precision -template void DeepPotModelDevi::compute_spin( - std::vector& all_energy, - std::vector>& all_force, - std::vector>& all_force_mag, - std::vector>& all_virial, - std::vector>& all_atom_energy, - std::vector>& all_atom_virial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam); - -template void DeepPotModelDevi::compute_spin( - std::vector& all_energy, - std::vector>& all_force, - std::vector>& all_force_mag, - std::vector>& all_virial, - std::vector>& all_atom_energy, - std::vector>& all_atom_virial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam); diff --git a/source/api_cc/src/DeepPotPT.cc b/source/api_cc/src/DeepPotPT.cc index c56e65bae7..f8b803bad4 100644 --- a/source/api_cc/src/DeepPotPT.cc +++ b/source/api_cc/src/DeepPotPT.cc @@ -312,230 +312,6 @@ template void DeepPotPT::compute>( const std::vector& aparam, const bool atomic); -template -void DeepPotPT::compute(ENERGYVTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic) { - torch::Device device(torch::kCUDA, gpu_id); - if (!gpu_enabled) { - device = torch::Device(torch::kCPU); - } - int natoms = atype.size(); - auto options = torch::TensorOptions().dtype(torch::kFloat64); - torch::ScalarType floatType = torch::kFloat64; - if (std::is_same_v) { - options = torch::TensorOptions().dtype(torch::kFloat32); - floatType = torch::kFloat32; - } - auto int32_option = - torch::TensorOptions().device(torch::kCPU).dtype(torch::kInt32); - auto int_option = - torch::TensorOptions().device(torch::kCPU).dtype(torch::kInt64); - // select real atoms - std::vector dcoord, dforce, dforce_mag, aparam_, datom_energy, - datom_virial; - std::vector datype, fwd_map, bkw_map; - int nghost_real, nall_real, nloc_real; - int nall = natoms; - select_real_atoms_coord(dcoord, datype, aparam_, nghost_real, fwd_map, - bkw_map, nall_real, nloc_real, coord, atype, aparam, - nghost, ntypes, 1, daparam, nall, aparam_nall); - int nloc = nall_real - nghost_real; - int nframes = 1; - std::vector coord_wrapped = dcoord; - at::Tensor coord_wrapped_Tensor = - torch::from_blob(coord_wrapped.data(), {1, nall_real, 3}, options) - .to(device); - std::vector spin_wrapped = spin; - at::Tensor spin_wrapped_Tensor = - torch::from_blob(spin_wrapped.data(), {1, nall_real, 3}, options) - .to(device); - std::vector atype_64(datype.begin(), datype.end()); - at::Tensor atype_Tensor = - torch::from_blob(atype_64.data(), {1, nall_real}, int_option).to(device); - c10::optional mapping_tensor; - if (ago == 0) { - nlist_data.copy_from_nlist(lmp_list); - nlist_data.shuffle_exclude_empty(fwd_map); - nlist_data.padding(); - if (do_message_passing == 1 && nghost > 0) { - int nswap = lmp_list.nswap; - torch::Tensor sendproc_tensor = - torch::from_blob(lmp_list.sendproc, {nswap}, int32_option); - torch::Tensor recvproc_tensor = - torch::from_blob(lmp_list.recvproc, {nswap}, int32_option); - torch::Tensor firstrecv_tensor = - torch::from_blob(lmp_list.firstrecv, {nswap}, int32_option); - torch::Tensor recvnum_tensor = - torch::from_blob(lmp_list.recvnum, {nswap}, int32_option); - torch::Tensor sendnum_tensor = - torch::from_blob(lmp_list.sendnum, {nswap}, int32_option); - torch::Tensor communicator_tensor = torch::from_blob( - const_cast(lmp_list.world), {1}, torch::kInt64); - // torch::Tensor communicator_tensor = - // torch::tensor(lmp_list.world, int32_option); - torch::Tensor nswap_tensor = torch::tensor(nswap, int32_option); - int total_send = - std::accumulate(lmp_list.sendnum, lmp_list.sendnum + nswap, 0); - torch::Tensor sendlist_tensor = - torch::from_blob(lmp_list.sendlist, {total_send}, int32_option); - torch::Tensor has_spin = torch::tensor({1}, int32_option); - comm_dict.insert("send_list", sendlist_tensor); - comm_dict.insert("send_proc", sendproc_tensor); - comm_dict.insert("recv_proc", recvproc_tensor); - comm_dict.insert("send_num", sendnum_tensor); - comm_dict.insert("recv_num", recvnum_tensor); - comm_dict.insert("communicator", communicator_tensor); - comm_dict.insert("has_spin", has_spin); - } - if (do_message_passing == 1 && nghost == 0) { - // for the situation that no ghost atoms (e.g. serial nopbc) - // set the mapping arange(nloc) is enough - auto option = torch::TensorOptions().device(device).dtype(torch::kInt64); - mapping_tensor = at::arange(nloc_real, option).unsqueeze(0); - } - } - at::Tensor firstneigh = createNlistTensor(nlist_data.jlist); - firstneigh_tensor = firstneigh.to(torch::kInt64).to(device); - bool do_atom_virial_tensor = atomic; - c10::optional fparam_tensor; - if (!fparam.empty()) { - fparam_tensor = - torch::from_blob(const_cast(fparam.data()), - {1, static_cast(fparam.size())}, options) - .to(device); - } - c10::optional aparam_tensor; - if (!aparam_.empty()) { - aparam_tensor = - torch::from_blob( - const_cast(aparam_.data()), - {1, lmp_list.inum, - static_cast(aparam_.size()) / lmp_list.inum}, - options) - .to(device); - } - c10::Dict outputs = - (do_message_passing == 1 && nghost > 0) - ? module - .run_method("forward_lower", coord_wrapped_Tensor, atype_Tensor, - spin_wrapped_Tensor, firstneigh_tensor, - mapping_tensor, fparam_tensor, aparam_tensor, - do_atom_virial_tensor, comm_dict) - .toGenericDict() - : module - .run_method("forward_lower", coord_wrapped_Tensor, atype_Tensor, - spin_wrapped_Tensor, firstneigh_tensor, - mapping_tensor, fparam_tensor, aparam_tensor, - do_atom_virial_tensor) - .toGenericDict(); - c10::IValue energy_ = outputs.at("energy"); - c10::IValue force_ = outputs.at("extended_force"); - c10::IValue force_mag_ = outputs.at("extended_force_mag"); - // spin model not suported yet - // c10::IValue virial_ = outputs.at("virial"); - torch::Tensor flat_energy_ = energy_.toTensor().view({-1}); - torch::Tensor cpu_energy_ = flat_energy_.to(torch::kCPU); - ener.assign(cpu_energy_.data_ptr(), - cpu_energy_.data_ptr() + cpu_energy_.numel()); - torch::Tensor flat_force_ = force_.toTensor().view({-1}).to(floatType); - torch::Tensor cpu_force_ = flat_force_.to(torch::kCPU); - dforce.assign(cpu_force_.data_ptr(), - cpu_force_.data_ptr() + cpu_force_.numel()); - torch::Tensor flat_force_mag_ = - force_mag_.toTensor().view({-1}).to(floatType); - torch::Tensor cpu_force_mag_ = flat_force_mag_.to(torch::kCPU); - dforce_mag.assign( - cpu_force_mag_.data_ptr(), - cpu_force_mag_.data_ptr() + cpu_force_mag_.numel()); - // spin model not suported yet - // torch::Tensor flat_virial_ = virial_.toTensor().view({-1}).to(floatType); - // torch::Tensor cpu_virial_ = flat_virial_.to(torch::kCPU); - // virial.assign(cpu_virial_.data_ptr(), - // cpu_virial_.data_ptr() + cpu_virial_.numel()); - - // bkw map - force.resize(static_cast(nframes) * fwd_map.size() * 3); - force_mag.resize(static_cast(nframes) * fwd_map.size() * 3); - select_map(force, dforce, bkw_map, 3, nframes, fwd_map.size(), - nall_real); - select_map(force_mag, dforce_mag, bkw_map, 3, nframes, - fwd_map.size(), nall_real); - if (atomic) { - // spin model not suported yet - // c10::IValue atom_virial_ = outputs.at("extended_virial"); - c10::IValue atom_energy_ = outputs.at("atom_energy"); - torch::Tensor flat_atom_energy_ = - atom_energy_.toTensor().view({-1}).to(floatType); - torch::Tensor cpu_atom_energy_ = flat_atom_energy_.to(torch::kCPU); - datom_energy.resize(nall_real, - 0.0); // resize to nall to be consistenet with TF. - datom_energy.assign( - cpu_atom_energy_.data_ptr(), - cpu_atom_energy_.data_ptr() + cpu_atom_energy_.numel()); - // spin model not suported yet - // torch::Tensor flat_atom_virial_ = - // atom_virial_.toTensor().view({-1}).to(floatType); - // torch::Tensor cpu_atom_virial_ = flat_atom_virial_.to(torch::kCPU); - // datom_virial.assign( - // cpu_atom_virial_.data_ptr(), - // cpu_atom_virial_.data_ptr() + cpu_atom_virial_.numel()); - atom_energy.resize(static_cast(nframes) * fwd_map.size()); - // atom_virial.resize(static_cast(nframes) * fwd_map.size() * 9); - select_map(atom_energy, datom_energy, bkw_map, 1, nframes, - fwd_map.size(), nall_real); - // select_map(atom_virial, datom_virial, bkw_map, 9, nframes, - // fwd_map.size(), nall_real); - } -} -template void DeepPotPT::compute>( - std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); -template void DeepPotPT::compute>( - std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); - template void DeepPotPT::compute(ENERGYVTYPE& ener, std::vector& force, @@ -658,146 +434,6 @@ template void DeepPotPT::compute>( const std::vector& aparam, const bool atomic); -template -void DeepPotPT::compute(ENERGYVTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic) { - torch::Device device(torch::kCUDA, gpu_id); - if (!gpu_enabled) { - device = torch::Device(torch::kCPU); - } - std::vector coord_wrapped = coord; - std::vector spin_wrapped = spin; - int natoms = atype.size(); - auto options = torch::TensorOptions().dtype(torch::kFloat64); - torch::ScalarType floatType = torch::kFloat64; - if (std::is_same_v) { - options = torch::TensorOptions().dtype(torch::kFloat32); - floatType = torch::kFloat32; - } - auto int_options = torch::TensorOptions().dtype(torch::kInt64); - int nframes = 1; - std::vector inputs; - at::Tensor coord_wrapped_Tensor = - torch::from_blob(coord_wrapped.data(), {1, natoms, 3}, options) - .to(device); - inputs.push_back(coord_wrapped_Tensor); - std::vector atype_64(atype.begin(), atype.end()); - at::Tensor atype_Tensor = - torch::from_blob(atype_64.data(), {1, natoms}, int_options).to(device); - inputs.push_back(atype_Tensor); - at::Tensor spin_wrapped_Tensor = - torch::from_blob(spin_wrapped.data(), {1, natoms, 3}, options).to(device); - inputs.push_back(spin_wrapped_Tensor); - c10::optional box_Tensor; - if (!box.empty()) { - box_Tensor = - torch::from_blob(const_cast(box.data()), {1, 9}, options) - .to(device); - } - inputs.push_back(box_Tensor); - c10::optional fparam_tensor; - if (!fparam.empty()) { - fparam_tensor = - torch::from_blob(const_cast(fparam.data()), - {1, static_cast(fparam.size())}, options) - .to(device); - } - inputs.push_back(fparam_tensor); - c10::optional aparam_tensor; - if (!aparam.empty()) { - aparam_tensor = - torch::from_blob( - const_cast(aparam.data()), - {1, natoms, static_cast(aparam.size()) / natoms}, - options) - .to(device); - } - inputs.push_back(aparam_tensor); - bool do_atom_virial_tensor = atomic; - inputs.push_back(do_atom_virial_tensor); - c10::Dict outputs = - module.forward(inputs).toGenericDict(); - c10::IValue energy_ = outputs.at("energy"); - c10::IValue force_ = outputs.at("force"); - c10::IValue force_mag_ = outputs.at("force_mag"); - // spin model not suported yet - // c10::IValue virial_ = outputs.at("virial"); - torch::Tensor flat_energy_ = energy_.toTensor().view({-1}); - torch::Tensor cpu_energy_ = flat_energy_.to(torch::kCPU); - ener.assign(cpu_energy_.data_ptr(), - cpu_energy_.data_ptr() + cpu_energy_.numel()); - torch::Tensor flat_force_ = force_.toTensor().view({-1}).to(floatType); - torch::Tensor cpu_force_ = flat_force_.to(torch::kCPU); - force.assign(cpu_force_.data_ptr(), - cpu_force_.data_ptr() + cpu_force_.numel()); - torch::Tensor flat_force_mag_ = - force_mag_.toTensor().view({-1}).to(floatType); - torch::Tensor cpu_force_mag_ = flat_force_mag_.to(torch::kCPU); - force_mag.assign( - cpu_force_mag_.data_ptr(), - cpu_force_mag_.data_ptr() + cpu_force_mag_.numel()); - // spin model not suported yet - // torch::Tensor flat_virial_ = virial_.toTensor().view({-1}).to(floatType); - // torch::Tensor cpu_virial_ = flat_virial_.to(torch::kCPU); - // virial.assign(cpu_virial_.data_ptr(), - // cpu_virial_.data_ptr() + cpu_virial_.numel()); - if (atomic) { - // c10::IValue atom_virial_ = outputs.at("atom_virial"); - c10::IValue atom_energy_ = outputs.at("atom_energy"); - torch::Tensor flat_atom_energy_ = - atom_energy_.toTensor().view({-1}).to(floatType); - torch::Tensor cpu_atom_energy_ = flat_atom_energy_.to(torch::kCPU); - atom_energy.assign( - cpu_atom_energy_.data_ptr(), - cpu_atom_energy_.data_ptr() + cpu_atom_energy_.numel()); - // torch::Tensor flat_atom_virial_ = - // atom_virial_.toTensor().view({-1}).to(floatType); - // torch::Tensor cpu_atom_virial_ = flat_atom_virial_.to(torch::kCPU); - // atom_virial.assign( - // cpu_atom_virial_.data_ptr(), - // cpu_atom_virial_.data_ptr() + cpu_atom_virial_.numel()); - } -} - -template void DeepPotPT::compute>( - std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); -template void DeepPotPT::compute>( - std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); void DeepPotPT::get_type_map(std::string& type_map) { auto ret = module.run_method("get_type_map").toList(); for (const torch::IValue& element : ret) { @@ -839,42 +475,6 @@ void DeepPotPT::computew(std::vector& ener, fparam, aparam, atomic); }); } -void DeepPotPT::computew(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic) { - translate_error([&] { - compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, - spin, atype, box, fparam, aparam, atomic); - }); -} -void DeepPotPT::computew(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic) { - translate_error([&] { - compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, - spin, atype, box, fparam, aparam, atomic); - }); -} void DeepPotPT::computew(std::vector& ener, std::vector& force, std::vector& virial, @@ -913,48 +513,7 @@ void DeepPotPT::computew(std::vector& ener, nghost, inlist, ago, fparam, aparam, atomic); }); } -void DeepPotPT::computew(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic) { - translate_error([&] { - compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, - spin, atype, box, nghost, inlist, ago, fparam, aparam, atomic); - }); -} -void DeepPotPT::computew(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic) { - translate_error([&] { - compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, - spin, atype, box, nghost, inlist, ago, fparam, aparam, atomic); - }); -} + void DeepPotPT::computew_mixed_type(std::vector& ener, std::vector& force, std::vector& virial, diff --git a/source/api_cc/src/DeepPotTF.cc b/source/api_cc/src/DeepPotTF.cc index f8ad1a5b68..586bf02021 100644 --- a/source/api_cc/src/DeepPotTF.cc +++ b/source/api_cc/src/DeepPotTF.cc @@ -680,137 +680,6 @@ template void DeepPotTF::compute>( const std::vector& fparam, const std::vector& aparam, const bool atomic); -// support spin -template -void DeepPotTF::compute(ENERGYVTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam_, - const std::vector& aparam_, - const bool atomic) { - // if datype.size is 0, not clear nframes; but 1 is just ok - int nframes = datype_.size() > 0 ? (dcoord_.size() / 3 / datype_.size()) : 1; - int nloc = datype_.size(); - std::vector fparam; - std::vector aparam; - validate_fparam_aparam(nframes, nloc, fparam_, aparam_); - tile_fparam_aparam(fparam, nframes, dfparam, fparam_); - tile_fparam_aparam(aparam, nframes, nloc * daparam, aparam_); - - std::vector extend_dcoord; - std::vector extend_atype; - extend_nlist(extend_dcoord, extend_atype, dcoord_, dspin_, datype_); - - atommap = deepmd::AtomMap(extend_atype.begin(), extend_atype.end()); - - std::vector> input_tensors; - std::vector dforce_tmp; - - if (dtype == tensorflow::DT_DOUBLE) { - int ret = session_input_tensors( - input_tensors, extend_dcoord, ntypes, extend_atype, dbox, cell_size, - fparam, aparam, atommap, "", aparam_nall); - if (atomic) { - run_model(dener, dforce_tmp, dvirial, datom_energy_, - datom_virial_, session, input_tensors, atommap, - nframes); - } else { - run_model(dener, dforce_tmp, dvirial, session, input_tensors, - atommap, nframes); - } - } else { - int ret = session_input_tensors( - input_tensors, extend_dcoord, ntypes, extend_atype, dbox, cell_size, - fparam, aparam, atommap, "", aparam_nall); - if (atomic) { - run_model(dener, dforce_tmp, dvirial, datom_energy_, datom_virial_, - session, input_tensors, atommap, nframes); - } else { - run_model(dener, dforce_tmp, dvirial, session, input_tensors, - atommap, nframes); - } - } - // backward force and mag. - dforce_.resize(static_cast(nframes) * nloc * 3); - dforce_mag_.resize(static_cast(nframes) * nloc * 3); - for (int ii = 0; ii < nloc; ++ii) { - for (int dd = 0; dd < 3; ++dd) { - dforce_[3 * ii + dd] = dforce_tmp[3 * ii + dd]; - if (datype_[ii] < ntypes_spin) { - dforce_mag_[3 * ii + dd] = dforce_tmp[3 * (ii + nloc) + dd]; - } else { - dforce_mag_[3 * ii + dd] = 0.0; - } - } - } -} - -template void DeepPotTF::compute( - ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); - -template void DeepPotTF::compute( - ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); - -template void DeepPotTF::compute>( - std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); - -template void DeepPotTF::compute>( - std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic); template void DeepPotTF::compute(ENERGYVTYPE& dener, @@ -959,200 +828,6 @@ template void DeepPotTF::compute>( const std::vector& aparam_, const bool atomic); -// support spin -template -void DeepPotTF::compute(ENERGYVTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam_, - const std::vector& aparam__, - const bool atomic) { - int nall = datype_.size(); - // if nall==0, unclear nframes, but 1 is ok - int nframes = nall > 0 ? (dcoord_.size() / nall / 3) : 1; - int nloc = nall - nghost; - - std::vector virtual_len; - std::vector spin_norm; - std::vector extend_dcoord; - get_vector(virtual_len, "spin_attr/virtual_len"); - get_vector(spin_norm, "spin_attr/spin_norm"); - extend(extend_inum, extend_ilist, extend_numneigh, extend_neigh, - extend_firstneigh, extend_dcoord, extend_dtype, extend_nghost, - new_idx_map, old_idx_map, lmp_list, dcoord_, datype_, nghost, dspin_, - ntypes, ntypes_spin, virtual_len, spin_norm); - InputNlist extend_lmp_list(extend_inum, &extend_ilist[0], &extend_numneigh[0], - &extend_firstneigh[0]); - std::vector fparam; - std::vector aparam_; - validate_fparam_aparam(nframes, (aparam_nall ? nall : nloc), fparam_, - aparam__); - tile_fparam_aparam(fparam, nframes, dfparam, fparam_); - tile_fparam_aparam(aparam_, nframes, (aparam_nall ? nall : nloc) * daparam, - aparam__); - std::vector> input_tensors; - // select real atoms - std::vector dcoord, dforce, aparam, datom_energy, datom_virial; - std::vector datype, fwd_map, bkw_map; - int nghost_real, nall_real, nloc_real; - select_real_atoms_coord(dcoord, datype, aparam, nghost_real, fwd_map, bkw_map, - nall_real, nloc_real, extend_dcoord, extend_dtype, - aparam_, extend_nghost, ntypes, nframes, daparam, - nall, aparam_nall); - - if (ago == 0) { - atommap = deepmd::AtomMap(datype.begin(), datype.begin() + nloc_real); - assert(nloc_real == atommap.get_type().size()); - - nlist_data.copy_from_nlist(extend_lmp_list); - nlist_data.shuffle_exclude_empty(fwd_map); - nlist_data.shuffle(atommap); - nlist_data.make_inlist(nlist); - } - - if (dtype == tensorflow::DT_DOUBLE) { - int ret = session_input_tensors( - input_tensors, dcoord, ntypes, datype, dbox, nlist, fparam, aparam, - atommap, nghost_real, ago, "", aparam_nall); - assert(nloc_real == ret); - if (atomic) { - run_model(dener, dforce, dvirial, datom_energy, datom_virial, - session, input_tensors, atommap, nframes, nghost_real); - } else { - run_model(dener, dforce, dvirial, session, input_tensors, atommap, - nframes, nghost_real); - } - } else { - int ret = session_input_tensors( - input_tensors, dcoord, ntypes, datype, dbox, nlist, fparam, aparam, - atommap, nghost_real, ago, "", aparam_nall); - assert(nloc_real == ret); - if (atomic) { - run_model(dener, dforce, dvirial, datom_energy, datom_virial, - session, input_tensors, atommap, nframes, nghost_real); - } else { - run_model(dener, dforce, dvirial, session, input_tensors, atommap, - nframes, nghost_real); - } - } - - // bkw map - std::vector dforce_tmp, datom_energy_tmp, datom_virial_tmp; - dforce_tmp.resize(static_cast(nframes) * fwd_map.size() * 3); - datom_energy_tmp.resize(static_cast(nframes) * fwd_map.size()); - datom_virial_tmp.resize(static_cast(nframes) * fwd_map.size() * 9); - select_map(dforce_tmp, dforce, bkw_map, 3, nframes, fwd_map.size(), - nall_real); - select_map(datom_energy_tmp, datom_energy, bkw_map, 1, nframes, - fwd_map.size(), nall_real); - select_map(datom_virial_tmp, datom_virial, bkw_map, 9, nframes, - fwd_map.size(), nall_real); - // backward force and mag. - dforce_.resize(static_cast(nframes) * nall * 3); - dforce_mag_.resize(static_cast(nframes) * nall * 3); - datom_energy_.resize(static_cast(nframes) * nall); - datom_virial_.resize(static_cast(nframes) * nall * 9); - for (int ii = 0; ii < nall; ++ii) { - for (int dd = 0; dd < 3; ++dd) { - int new_idx = new_idx_map[ii]; - dforce_[3 * ii + dd] = dforce_tmp[3 * new_idx + dd]; - datom_energy_[ii] = datom_energy_tmp[new_idx]; - datom_virial_[ii] = datom_virial_tmp[new_idx]; - if (datype_[ii] < ntypes_spin && ii < nloc) { - dforce_mag_[3 * ii + dd] = dforce_tmp[3 * (new_idx + nloc) + dd]; - } else if (datype_[ii] < ntypes_spin) { - dforce_mag_[3 * ii + dd] = dforce_tmp[3 * (new_idx + nghost) + dd]; - } else { - dforce_mag_[3 * ii + dd] = 0.0; - } - } - } -} - -template void DeepPotTF::compute( - ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_, - const bool atomic); - -template void DeepPotTF::compute( - ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_, - const bool atomic); - -template void DeepPotTF::compute>( - std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_, - const bool atomic); - -template void DeepPotTF::compute>( - std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_, - const bool atomic); - -// end support spin - // mixed type template @@ -1293,39 +968,7 @@ void DeepPotTF::computew(std::vector& ener, compute(ener, force, virial, atom_energy, atom_virial, coord, atype, box, fparam, aparam, atomic); } -// support spin -void DeepPotTF::computew(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic) { - compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, - atype, box, fparam, aparam, atomic); -} -void DeepPotTF::computew(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic) { - compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, - atype, box, fparam, aparam, atomic); -} + void DeepPotTF::computew(std::vector& ener, std::vector& force, std::vector& virial, @@ -1360,45 +1003,7 @@ void DeepPotTF::computew(std::vector& ener, compute(ener, force, virial, atom_energy, atom_virial, coord, atype, box, nghost, inlist, ago, fparam, aparam, atomic); } -// support spin -void DeepPotTF::computew(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic) { - compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, - atype, box, nghost, inlist, ago, fparam, aparam, atomic); -} -void DeepPotTF::computew(std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector& fparam, - const std::vector& aparam, - const bool atomic) { - compute(ener, force, force_mag, virial, atom_energy, atom_virial, coord, spin, - atype, box, nghost, inlist, ago, fparam, aparam, atomic); -} + void DeepPotTF::computew_mixed_type(std::vector& ener, std::vector& force, std::vector& virial, @@ -1437,271 +1042,4 @@ void DeepPotTF::cum_sum(std::map& sum, std::map& vec) { } } -template -void DeepPotTF::extend(int& extend_inum, - std::vector& extend_ilist, - std::vector& extend_numneigh, - std::vector>& extend_neigh, - std::vector& extend_firstneigh, - std::vector& extend_dcoord, - std::vector& extend_atype, - int& extend_nghost, - std::map& new_idx_map, - std::map& old_idx_map, - const InputNlist& lmp_list, - const std::vector& dcoord, - const std::vector& atype, - const int nghost, - const std::vector& spin, - const int numb_types, - const int numb_types_spin, - const std::vector& virtual_len, - const std::vector& spin_norm) { - extend_ilist.clear(); - extend_numneigh.clear(); - extend_neigh.clear(); - extend_firstneigh.clear(); - extend_dcoord.clear(); - extend_atype.clear(); - - int nall = dcoord.size() / 3; - int nloc = nall - nghost; - assert(nloc == lmp_list.inum); - - // record numb_types_real and nloc_virt - int numb_types_real = numb_types - numb_types_spin; - std::map loc_type_count; - std::map::iterator iter = loc_type_count.begin(); - for (int i = 0; i < nloc; i++) { - iter = loc_type_count.find(atype[i]); - if (iter != loc_type_count.end()) { - iter->second += 1; - } else { - loc_type_count.insert(std::pair(atype[i], 1)); - } - } - assert(numb_types_real - 1 == loc_type_count.rbegin()->first); - int nloc_virt = 0; - for (int i = 0; i < numb_types_spin; i++) { - nloc_virt += loc_type_count[i]; - } - - // record nghost_virt - std::map ghost_type_count; - for (int i = nloc; i < nall; i++) { - iter = ghost_type_count.find(atype[i]); - if (iter != ghost_type_count.end()) { - iter->second += 1; - } else { - ghost_type_count.insert(std::pair(atype[i], 1)); - } - } - int nghost_virt = 0; - for (int i = 0; i < numb_types_spin; i++) { - nghost_virt += ghost_type_count[i]; - } - - // for extended system, search new index by old index, and vice versa - extend_nghost = nghost + nghost_virt; - int extend_nloc = nloc + nloc_virt; - int extend_nall = extend_nloc + extend_nghost; - std::map cum_loc_type_count; - std::map cum_ghost_type_count; - cum_sum(cum_loc_type_count, loc_type_count); - cum_sum(cum_ghost_type_count, ghost_type_count); - std::vector loc_type_reset(numb_types_real, 0); - std::vector ghost_type_reset(numb_types_real, 0); - - new_idx_map.clear(); - old_idx_map.clear(); - for (int ii = 0; ii < nloc; ii++) { - int new_idx = cum_loc_type_count[atype[ii]] + loc_type_reset[atype[ii]]; - new_idx_map[ii] = new_idx; - old_idx_map[new_idx] = ii; - loc_type_reset[atype[ii]]++; - } - for (int ii = nloc; ii < nall; ii++) { - int new_idx = cum_ghost_type_count[atype[ii]] + - ghost_type_reset[atype[ii]] + extend_nloc; - new_idx_map[ii] = new_idx; - old_idx_map[new_idx] = ii; - ghost_type_reset[atype[ii]]++; - } - - // extend lmp_list - extend_inum = extend_nloc; - - extend_ilist.resize(extend_nloc); - for (int ii = 0; ii < extend_nloc; ii++) { - extend_ilist[ii] = ii; - } - - extend_neigh.resize(extend_nloc); - for (int ii = 0; ii < nloc; ii++) { - int jnum = lmp_list.numneigh[old_idx_map[ii]]; - const int* jlist = lmp_list.firstneigh[old_idx_map[ii]]; - if (atype[old_idx_map[ii]] < numb_types_spin) { - extend_neigh[ii].push_back(ii + nloc); - } - for (int jj = 0; jj < jnum; jj++) { - int new_idx = new_idx_map[jlist[jj]]; - extend_neigh[ii].push_back(new_idx); - if (atype[jlist[jj]] < numb_types_spin && jlist[jj] < nloc) { - extend_neigh[ii].push_back(new_idx + nloc); - } else if (atype[jlist[jj]] < numb_types_spin && jlist[jj] < nall) { - extend_neigh[ii].push_back(new_idx + nghost); - } - } - } - for (int ii = nloc; ii < extend_nloc; ii++) { - extend_neigh[ii].assign(extend_neigh[ii - nloc].begin(), - extend_neigh[ii - nloc].end()); - std::vector::iterator it = - find(extend_neigh[ii].begin(), extend_neigh[ii].end(), ii); - *it = ii - nloc; - } - - extend_firstneigh.resize(extend_nloc); - extend_numneigh.resize(extend_nloc); - for (int ii = 0; ii < extend_nloc; ii++) { - extend_firstneigh[ii] = &extend_neigh[ii][0]; - extend_numneigh[ii] = extend_neigh[ii].size(); - } - - // extend coord - extend_dcoord.resize(static_cast(extend_nall) * 3); - for (int ii = 0; ii < nloc; ii++) { - for (int jj = 0; jj < 3; jj++) { - extend_dcoord[new_idx_map[ii] * 3 + jj] = dcoord[ii * 3 + jj]; - if (atype[ii] < numb_types_spin) { - double temp_dcoord = dcoord[ii * 3 + jj] + spin[ii * 3 + jj] / - spin_norm[atype[ii]] * - virtual_len[atype[ii]]; - extend_dcoord[(new_idx_map[ii] + nloc) * 3 + jj] = temp_dcoord; - } - } - } - for (int ii = nloc; ii < nall; ii++) { - for (int jj = 0; jj < 3; jj++) { - extend_dcoord[new_idx_map[ii] * 3 + jj] = dcoord[ii * 3 + jj]; - if (atype[ii] < numb_types_spin) { - double temp_dcoord = dcoord[ii * 3 + jj] + spin[ii * 3 + jj] / - spin_norm[atype[ii]] * - virtual_len[atype[ii]]; - extend_dcoord[(new_idx_map[ii] + nghost) * 3 + jj] = temp_dcoord; - } - } - } - - // extend atype - extend_atype.resize(extend_nall); - for (int ii = 0; ii < nall; ii++) { - extend_atype[new_idx_map[ii]] = atype[ii]; - if (atype[ii] < numb_types_spin) { - if (ii < nloc) { - extend_atype[new_idx_map[ii] + nloc] = atype[ii] + numb_types_real; - } else { - extend_atype[new_idx_map[ii] + nghost] = atype[ii] + numb_types_real; - } - } - } -} - -template void DeepPotTF::extend( - int& extend_inum, - std::vector& extend_ilist, - std::vector& extend_numneigh, - std::vector>& extend_neigh, - std::vector& extend_firstneigh, - std::vector& extend_dcoord, - std::vector& extend_atype, - int& extend_nghost, - std::map& new_idx_map, - std::map& old_idx_map, - const InputNlist& lmp_list, - const std::vector& dcoord, - const std::vector& atype, - const int nghost, - const std::vector& spin, - const int numb_types, - const int numb_types_spin, - const std::vector& virtual_len, - const std::vector& spin_norm); - -template void DeepPotTF::extend( - int& extend_inum, - std::vector& extend_ilist, - std::vector& extend_numneigh, - std::vector>& extend_neigh, - std::vector& extend_firstneigh, - std::vector& extend_dcoord, - std::vector& extend_atype, - int& extend_nghost, - std::map& new_idx_map, - std::map& old_idx_map, - const InputNlist& lmp_list, - const std::vector& dcoord, - const std::vector& atype, - const int nghost, - const std::vector& spin, - const int numb_types, - const int numb_types_spin, - const std::vector& virtual_len, - const std::vector& spin_norm); - -template -void DeepPotTF::extend_nlist(std::vector& extend_dcoord, - std::vector& extend_atype, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_) { - if (dtype == tensorflow::DT_DOUBLE) { - get_vector(virtual_len, "spin_attr/virtual_len"); - get_vector(spin_norm, "spin_attr/spin_norm"); - } else { - std::vector virtual_len; - std::vector spin_norm; - get_vector(virtual_len, "spin_attr/virtual_len"); - get_vector(spin_norm, "spin_attr/spin_norm"); - } - // extend coord and atype - int nloc = datype_.size(); - int nloc_spin = 0; - for (int ii = 0; ii < nloc; ii++) { - if (datype_[ii] < ntypes_spin) { - nloc_spin += 1; - } - } - int extend_nall = nloc + nloc_spin; - extend_dcoord.resize(static_cast(extend_nall) * 3); - extend_atype.resize(extend_nall); - for (int ii = 0; ii < nloc; ii++) { - extend_atype[ii] = datype_[ii]; - if (datype_[ii] < ntypes_spin) { - extend_atype[ii + nloc] = datype_[ii] + ntypes - ntypes_spin; - } - for (int jj = 0; jj < 3; jj++) { - extend_dcoord[ii * 3 + jj] = dcoord_[ii * 3 + jj]; - if (datype_[ii] < ntypes_spin) { - extend_dcoord[(ii + nloc) * 3 + jj] = - dcoord_[ii * 3 + jj] + dspin_[ii * 3 + jj] / - spin_norm[datype_[ii]] * - virtual_len[datype_[ii]]; - } - } - } -} - -template void DeepPotTF::extend_nlist( - std::vector& extend_dcoord, - std::vector& extend_atype, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_); - -template void DeepPotTF::extend_nlist(std::vector& extend_dcoord, - std::vector& extend_atype, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_); #endif diff --git a/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc b/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc similarity index 96% rename from source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc rename to source/api_cc/tests/test_deeppot_dpa_pt_spin.cc index 9276489c7b..d0cc7f35df 100644 --- a/source/api_cc/tests/test_deeppot_dpa1_pt_spin.cc +++ b/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc @@ -18,7 +18,7 @@ #define EPSILON (std::is_same::value ? 1e-7 : 1e-1) template -class TestInferDeepPotDpaPtSpin : public ::testing::Test { +class TestInferDeepSpinDpaPt : public ::testing::Test { protected: std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, @@ -107,9 +107,9 @@ class TestInferDeepPotDpaPtSpin : public ::testing::Test { void TearDown() override {}; }; -TYPED_TEST_SUITE(TestInferDeepPotDpaPtSpin, ValueTypes); +TYPED_TEST_SUITE(TestInferDeepSpinDpaPt, ValueTypes); -TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist) { +TYPED_TEST(TestInferDeepSpinDpaPt, cpu_build_nlist) { using VALUETYPE = TypeParam; const std::vector& coord = this->coord; const std::vector& spin = this->spin; @@ -141,7 +141,7 @@ TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist) { // } } -TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist_atomic) { +TYPED_TEST(TestInferDeepSpinDpaPt, cpu_build_nlist_atomic) { using VALUETYPE = TypeParam; const std::vector& coord = this->coord; const std::vector& spin = this->spin; @@ -183,7 +183,7 @@ TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist_atomic) { } // template -// class TestInferDeepPotDpaPtSpinNopbc : public ::testing::Test { +// class TestInferDeepSpinDpaPtNopbc : public ::testing::Test { // protected: // std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, // 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, @@ -259,9 +259,9 @@ TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist_atomic) { // void TearDown() override {}; // }; -// TYPED_TEST_SUITE(TestInferDeepPotDpaPtSpinNopbc, ValueTypes); +// TYPED_TEST_SUITE(TestInferDeepSpinDpaPtNopbc, ValueTypes); -// TYPED_TEST(TestInferDeepPotDpaPtSpinNopbc, cpu_build_nlist) { +// TYPED_TEST(TestInferDeepSpinDpaPtNopbc, cpu_build_nlist) { // using VALUETYPE = TypeParam; // const std::vector& coord = this->coord; // const std::vector& spin = this->spin; @@ -293,7 +293,7 @@ TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist_atomic) { // // } // } -// TYPED_TEST(TestInferDeepPotDpaPtSpinNopbc, cpu_build_nlist_atomic) { +// TYPED_TEST(TestInferDeepSpinDpaPtNopbc, cpu_build_nlist_atomic) { // using VALUETYPE = TypeParam; // const std::vector& coord = this->coord; // const std::vector& spin = this->spin; @@ -334,7 +334,7 @@ TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist_atomic) { // // } // } -// TYPED_TEST(TestInferDeepPotDpaPtSpinNopbc, cpu_lmp_nlist) { +// TYPED_TEST(TestInferDeepSpinDpaPtNopbc, cpu_lmp_nlist) { // using VALUETYPE = TypeParam; // const std::vector& coord = this->coord; // const std::vector& spin = this->spin; @@ -375,7 +375,7 @@ TYPED_TEST(TestInferDeepPotDpaPtSpin, cpu_build_nlist_atomic) { // // } // } -// TYPED_TEST(TestInferDeepPotDpaPtSpinNopbc, cpu_lmp_nlist_atomic) { +// TYPED_TEST(TestInferDeepSpinDpaPtNopbc, cpu_lmp_nlist_atomic) { // using VALUETYPE = TypeParam; // const std::vector& coord = this->coord; // const std::vector& spin = this->spin; diff --git a/source/api_cc/tests/test_deeppot_tf_spin.cc b/source/api_cc/tests/test_deeppot_tf_spin.cc index 1cab895e04..a7a542f532 100644 --- a/source/api_cc/tests/test_deeppot_tf_spin.cc +++ b/source/api_cc/tests/test_deeppot_tf_spin.cc @@ -14,7 +14,7 @@ #include "test_utils.h" template -class TestInferDeepPotSpin : public ::testing::Test { +class TestInferDeepSpin : public ::testing::Test { protected: std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; @@ -58,9 +58,9 @@ class TestInferDeepPotSpin : public ::testing::Test { void TearDown() override { remove("deepspin_nlist.pb"); }; }; -TYPED_TEST_SUITE(TestInferDeepPotSpin, ValueTypes); +TYPED_TEST_SUITE(TestInferDeepSpin, ValueTypes); -TYPED_TEST(TestInferDeepPotSpin, cpu_build_nlist) { +TYPED_TEST(TestInferDeepSpin, cpu_build_nlist) { using VALUETYPE = TypeParam; const std::vector& coord = this->coord; const std::vector& spin = this->spin; @@ -84,7 +84,7 @@ TYPED_TEST(TestInferDeepPotSpin, cpu_build_nlist) { } } -TYPED_TEST(TestInferDeepPotSpin, cpu_build_nlist_atomic) { +TYPED_TEST(TestInferDeepSpin, cpu_build_nlist_atomic) { using VALUETYPE = TypeParam; const std::vector& coord = this->coord; const std::vector& spin = this->spin; diff --git a/source/lmp/plugin/deepmdplugin.cpp b/source/lmp/plugin/deepmdplugin.cpp index 007d02855b..4f62cb3944 100644 --- a/source/lmp/plugin/deepmdplugin.cpp +++ b/source/lmp/plugin/deepmdplugin.cpp @@ -55,12 +55,14 @@ extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) { plugin.style = "compute"; plugin.name = "deeptensor/atom"; plugin.info = "compute deeptensor/atom " STR_GIT_SUMM; + plugin.author = "Han Wang"; plugin.creator.v2 = (lammpsplugin_factory2 *)&computedeepmdtensoratom; (*register_plugin)(&plugin, lmp); plugin.style = "fix"; plugin.name = "dplr"; plugin.info = "fix dplr " STR_GIT_SUMM; + plugin.author = "Han Wang"; plugin.creator.v2 = (lammpsplugin_factory2 *)&fixdplr; (*register_plugin)(&plugin, lmp); @@ -69,6 +71,7 @@ extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) { plugin.style = "kspace"; plugin.name = "pppm/dplr"; plugin.info = "kspace pppm/dplr " STR_GIT_SUMM; + plugin.author = "Han Wang"; plugin.creator.v1 = (lammpsplugin_factory1 *)&pppmdplr; (*register_plugin)(&plugin, lmp); #endif From 643e20213ff5e21d612b57313c19a27c1277e936 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Tue, 5 Nov 2024 00:28:55 +0800 Subject: [PATCH 39/94] fix ut --- source/api_cc/include/DeepPotTF.h | 2 +- source/api_cc/include/DeepSpinTF.h | 2 +- source/api_cc/src/DeepSpin.cc | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/source/api_cc/include/DeepPotTF.h b/source/api_cc/include/DeepPotTF.h index 1b6b75bce7..f020e8c92a 100644 --- a/source/api_cc/include/DeepPotTF.h +++ b/source/api_cc/include/DeepPotTF.h @@ -16,7 +16,7 @@ class DeepPotTF : public DeepPotBase { * @brief DP constructor without initialization. **/ DeepPotTF(); - ~DeepPotTF(); + virtual ~DeepPotTF(); /** * @brief DP constructor with initialization. * @param[in] model The name of the frozen model file. diff --git a/source/api_cc/include/DeepSpinTF.h b/source/api_cc/include/DeepSpinTF.h index bcad6ef7df..6c8da772c6 100644 --- a/source/api_cc/include/DeepSpinTF.h +++ b/source/api_cc/include/DeepSpinTF.h @@ -16,7 +16,7 @@ class DeepSpinTF : public DeepSpinBase { * @brief DP constructor without initialization. **/ DeepSpinTF(); - ~DeepSpinTF(); + virtual ~DeepSpinTF(); /** * @brief DP constructor with initialization. * @param[in] model The name of the frozen model file. diff --git a/source/api_cc/src/DeepSpin.cc b/source/api_cc/src/DeepSpin.cc index b79e166efe..e62f0df5f9 100644 --- a/source/api_cc/src/DeepSpin.cc +++ b/source/api_cc/src/DeepSpin.cc @@ -62,7 +62,7 @@ void DeepSpin::init(const std::string& model, throw deepmd::deepmd_exception("Unknown file type"); } inited = true; - dpbase = dp; + dpbase = dp; // make sure the base funtions work } // support spin From fb4dfe051102ba4efb874db08eca16de4baaad5b Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Tue, 5 Nov 2024 00:39:01 +0800 Subject: [PATCH 40/94] add virtual methods --- source/api_cc/include/DeepBaseModel.h | 4 ++-- source/api_cc/include/DeepPot.h | 4 ++-- source/api_cc/include/DeepPotPT.h | 2 +- source/api_cc/include/DeepSpin.h | 4 ++-- source/api_cc/include/DeepSpinPT.h | 2 +- 5 files changed, 8 insertions(+), 8 deletions(-) diff --git a/source/api_cc/include/DeepBaseModel.h b/source/api_cc/include/DeepBaseModel.h index 72c54f65e4..18bc7091f5 100644 --- a/source/api_cc/include/DeepBaseModel.h +++ b/source/api_cc/include/DeepBaseModel.h @@ -86,7 +86,7 @@ class DeepBaseModel { * @brief DP constructor without initialization. **/ DeepBaseModel(); - ~DeepBaseModel(); + virtual ~DeepBaseModel(); /** * @brief DP constructor with initialization. * @param[in] model The name of the frozen model file. @@ -153,7 +153,7 @@ class DeepBaseModelDevi { * @brief DP model deviation constructor without initialization. **/ DeepBaseModelDevi(); - ~DeepBaseModelDevi(); + virtual ~DeepBaseModelDevi(); /** * @brief Get the cutoff radius. diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h index 196b8f2910..a74923fb31 100644 --- a/source/api_cc/include/DeepPot.h +++ b/source/api_cc/include/DeepPot.h @@ -210,7 +210,7 @@ class DeepPot : public DeepBaseModel { * @brief DP constructor without initialization. **/ DeepPot(); - ~DeepPot(); + virtual ~DeepPot(); /** * @brief DP constructor with initialization. * @param[in] model The name of the frozen model file. @@ -532,7 +532,7 @@ class DeepPotModelDevi : public DeepBaseModelDevi { * @brief DP model deviation constructor without initialization. **/ DeepPotModelDevi(); - ~DeepPotModelDevi(); + virtual ~DeepPotModelDevi(); /** * @brief DP model deviation constructor with initialization. * @param[in] models The names of the frozen model files. diff --git a/source/api_cc/include/DeepPotPT.h b/source/api_cc/include/DeepPotPT.h index 21b78ca550..9683813093 100644 --- a/source/api_cc/include/DeepPotPT.h +++ b/source/api_cc/include/DeepPotPT.h @@ -16,7 +16,7 @@ class DeepPotPT : public DeepPotBase { * @brief DP constructor without initialization. **/ DeepPotPT(); - ~DeepPotPT(); + virtual ~DeepPotPT(); /** * @brief DP constructor with initialization. * @param[in] model The name of the frozen model file. diff --git a/source/api_cc/include/DeepSpin.h b/source/api_cc/include/DeepSpin.h index babf1efaae..3a095f75bb 100644 --- a/source/api_cc/include/DeepSpin.h +++ b/source/api_cc/include/DeepSpin.h @@ -171,7 +171,7 @@ class DeepSpin : public DeepBaseModel { * @brief DP constructor without initialization. **/ DeepSpin(); - ~DeepSpin(); + virtual ~DeepSpin(); /** * @brief DP constructor with initialization. * @param[in] model The name of the frozen model file. @@ -432,7 +432,7 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { * @brief DP model deviation constructor without initialization. **/ DeepSpinModelDevi(); - ~DeepSpinModelDevi(); + virtual ~DeepSpinModelDevi(); /** * @brief DP model deviation constructor with initialization. * @param[in] models The names of the frozen model files. diff --git a/source/api_cc/include/DeepSpinPT.h b/source/api_cc/include/DeepSpinPT.h index 778c69758b..20a1e7303f 100644 --- a/source/api_cc/include/DeepSpinPT.h +++ b/source/api_cc/include/DeepSpinPT.h @@ -16,7 +16,7 @@ class DeepSpinPT : public DeepSpinBase { * @brief DP constructor without initialization. **/ DeepSpinPT(); - ~DeepSpinPT(); + virtual ~DeepSpinPT(); /** * @brief DP constructor with initialization. * @param[in] model The name of the frozen model file. From d1fd284aba79068591ff174fd9fc9bff85eb6d3d Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Tue, 5 Nov 2024 13:36:44 +0800 Subject: [PATCH 41/94] fix memory leak --- source/api_c/include/deepmd.hpp | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp index 98c46eb04a..e12d56ea30 100644 --- a/source/api_c/include/deepmd.hpp +++ b/source/api_c/include/deepmd.hpp @@ -845,7 +845,7 @@ class DeepBaseModel { * @brief DP Base Model constructor without initialization. **/ DeepBaseModel() : dpbase(nullptr) {}; - ~DeepBaseModel() { DP_DeleteDeepBaseModel(dpbase); }; + virtual ~DeepBaseModel() {}; /** * @brief Get the cutoff radius. @@ -956,7 +956,8 @@ class DeepPot : public DeepBaseModel { **/ DeepPot() : dp(nullptr) {}; ~DeepPot() { - // the base destructor will be called + DP_DeleteDeepPot(dp); + dpbase = nullptr; }; /** * @brief DP constructor with initialization. @@ -1429,7 +1430,8 @@ class DeepSpin : public DeepBaseModel { **/ DeepSpin() : dp(nullptr) {}; ~DeepSpin() { - // the base destructor will be called + DP_DeleteDeepSpin(dp); + dpbase = nullptr; }; /** * @brief DP constructor with initialization. @@ -1734,7 +1736,7 @@ class DeepBaseModelDevi { * @brief DP model deviation constructor without initialization. **/ DeepBaseModelDevi() : dpbase(nullptr) {}; - ~DeepBaseModelDevi() { DP_DeleteDeepBaseModelDevi(dpbase); }; + virtual ~DeepBaseModelDevi() {}; /** * @brief Get the cutoff radius. @@ -1944,7 +1946,8 @@ class DeepPotModelDevi : public DeepBaseModelDevi { **/ DeepPotModelDevi() : dp(nullptr) {}; ~DeepPotModelDevi() { - // the base destructor will be called + DP_DeleteDeepPotModelDevi(dp); + dpbase = nullptr; }; /** * @brief DP model deviation constructor with initialization. @@ -2539,7 +2542,8 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { **/ DeepSpinModelDevi() : dp(nullptr) {}; ~DeepSpinModelDevi() { - // the base destructor will be called + DP_DeleteDeepSpinModelDevi(dp); + dpbase = nullptr; }; /** * @brief DP model deviation constructor with initialization. From 99e1e05bf5a1394d0e47c6c45582239613f3ab2e Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Tue, 5 Nov 2024 15:10:58 +0800 Subject: [PATCH 42/94] add virtual methods --- source/api_c/include/c_api_internal.h | 2 ++ source/api_c/include/deepmd.hpp | 24 ++++++------------------ source/lmp/pair_base.h | 2 +- 3 files changed, 9 insertions(+), 19 deletions(-) diff --git a/source/api_c/include/c_api_internal.h b/source/api_c/include/c_api_internal.h index 1310c46487..9824be76ab 100644 --- a/source/api_c/include/c_api_internal.h +++ b/source/api_c/include/c_api_internal.h @@ -38,6 +38,7 @@ struct DP_Nlist { struct DP_DeepBaseModel { DP_DeepBaseModel(); DP_DeepBaseModel(deepmd::DeepBaseModel& dpbase); + virtual ~DP_DeepBaseModel() {}; deepmd::DeepBaseModel dpbase; std::string exception; @@ -49,6 +50,7 @@ struct DP_DeepBaseModel { struct DP_DeepBaseModelDevi { DP_DeepBaseModelDevi(); DP_DeepBaseModelDevi(deepmd::DeepBaseModelDevi& dpbase); + virtual ~DP_DeepBaseModelDevi() {}; deepmd::DeepBaseModelDevi dpbase; std::string exception; diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp index e12d56ea30..53f8ed1c02 100644 --- a/source/api_c/include/deepmd.hpp +++ b/source/api_c/include/deepmd.hpp @@ -845,7 +845,7 @@ class DeepBaseModel { * @brief DP Base Model constructor without initialization. **/ DeepBaseModel() : dpbase(nullptr) {}; - virtual ~DeepBaseModel() {}; + virtual ~DeepBaseModel() { DP_DeleteDeepBaseModel(dpbase); }; /** * @brief Get the cutoff radius. @@ -955,10 +955,7 @@ class DeepPot : public DeepBaseModel { * @brief DP constructor without initialization. **/ DeepPot() : dp(nullptr) {}; - ~DeepPot() { - DP_DeleteDeepPot(dp); - dpbase = nullptr; - }; + ~DeepPot() {}; /** * @brief DP constructor with initialization. * @param[in] model The name of the frozen model file. @@ -1429,10 +1426,7 @@ class DeepSpin : public DeepBaseModel { * @brief DP constructor without initialization. **/ DeepSpin() : dp(nullptr) {}; - ~DeepSpin() { - DP_DeleteDeepSpin(dp); - dpbase = nullptr; - }; + ~DeepSpin() {}; /** * @brief DP constructor with initialization. * @param[in] model The name of the frozen model file. @@ -1736,7 +1730,7 @@ class DeepBaseModelDevi { * @brief DP model deviation constructor without initialization. **/ DeepBaseModelDevi() : dpbase(nullptr) {}; - virtual ~DeepBaseModelDevi() {}; + virtual ~DeepBaseModelDevi() { DP_DeleteDeepBaseModelDevi(dpbase); }; /** * @brief Get the cutoff radius. @@ -1945,10 +1939,7 @@ class DeepPotModelDevi : public DeepBaseModelDevi { * @brief DP model deviation constructor without initialization. **/ DeepPotModelDevi() : dp(nullptr) {}; - ~DeepPotModelDevi() { - DP_DeleteDeepPotModelDevi(dp); - dpbase = nullptr; - }; + ~DeepPotModelDevi() {}; /** * @brief DP model deviation constructor with initialization. * @param[in] models The names of the frozen model file. @@ -2541,10 +2532,7 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { * @brief DP model deviation constructor without initialization. **/ DeepSpinModelDevi() : dp(nullptr) {}; - ~DeepSpinModelDevi() { - DP_DeleteDeepSpinModelDevi(dp); - dpbase = nullptr; - }; + ~DeepSpinModelDevi() {}; /** * @brief DP model deviation constructor with initialization. * @param[in] models The names of the frozen model file. diff --git a/source/lmp/pair_base.h b/source/lmp/pair_base.h index 47d97591cd..f19c09edff 100644 --- a/source/lmp/pair_base.h +++ b/source/lmp/pair_base.h @@ -34,7 +34,7 @@ class PairDeepMDBase : public Pair { const char *, deepmd_compat::DeepBaseModel &, deepmd_compat::DeepBaseModelDevi &); - ~PairDeepMDBase() override; + virtual ~PairDeepMDBase() override; void *extract(const char *, int &) override; void coeff(int, char **) override; void init_style() override; From ae989644c1a9fbd89cb1031bc94086e6c74ae924 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Tue, 5 Nov 2024 15:15:38 +0800 Subject: [PATCH 43/94] Update deepmd.hpp --- source/api_c/include/deepmd.hpp | 161 -------------------------------- 1 file changed, 161 deletions(-) diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp index 53f8ed1c02..35ceab05d9 100644 --- a/source/api_c/include/deepmd.hpp +++ b/source/api_c/include/deepmd.hpp @@ -2256,78 +2256,6 @@ class DeepPotModelDevi : public DeepBaseModelDevi { } } }; - // support spin - template - void compute_spin( - std::vector &ener, - std::vector> &force, - std::vector> &force_mag, - std::vector> &virial, - const std::vector &coord, - const std::vector &spin, - const std::vector &atype, - const std::vector &box, - const int nghost, - const InputNlist &lmp_list, - const int &ago, - const std::vector &fparam = std::vector(), - const std::vector &aparam = std::vector()) { - unsigned int natoms = atype.size(); - unsigned int nframes = 1; - assert(natoms * 3 == coord.size()); - if (!box.empty()) { - assert(box.size() == 9); - } - const VALUETYPE *coord_ = &coord[0]; - const VALUETYPE *spin_ = &spin[0]; - const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; - const int *atype_ = &atype[0]; - // memory will be continous for std::vector but not std::vector - std::vector energy_flat(numb_models); - std::vector force_flat(static_cast(numb_models) * - natoms * 3); - std::vector force_mag_flat(static_cast(numb_models) * - natoms * 3); - std::vector virial_flat(numb_models * 9); - double *ener_ = &energy_flat[0]; - VALUETYPE *force_ = &force_flat[0]; - VALUETYPE *force_mag_ = &force_mag_flat[0]; - VALUETYPE *virial_ = &virial_flat[0]; - std::vector fparam_, aparam_; - validate_fparam_aparam(nframes, (aparam_nall ? natoms : (natoms - nghost)), - fparam, aparam); - tile_fparam_aparam(fparam_, nframes, dfparam, fparam); - tile_fparam_aparam(aparam_, nframes, - (aparam_nall ? natoms : (natoms - nghost)) * daparam, - aparam); - const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; - const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotModelDeviComputeNListSP( - dp, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, ago, - fparam__, aparam__, ener_, force_, force_mag_, virial_, nullptr, - nullptr); - DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); - // reshape - ener.resize(numb_models); - force.resize(numb_models); - force_mag.resize(numb_models); - virial.resize(numb_models); - for (int i = 0; i < numb_models; i++) { - ener[i] = energy_flat[i]; - force[i].resize(static_cast(natoms) * 3); - force_mag[i].resize(static_cast(natoms) * 3); - virial[i].resize(9); - for (int j = 0; j < natoms * 3; j++) { - force[i][j] = force_flat[i * natoms * 3 + j]; - } - for (int j = 0; j < natoms * 3; j++) { - force_mag[i][j] = force_mag_flat[i * natoms * 3 + j]; - } - for (int j = 0; j < 9; j++) { - virial[i][j] = virial_flat[i * 9 + j]; - } - } - }; /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP model deviation. @@ -2432,95 +2360,6 @@ class DeepPotModelDevi : public DeepBaseModelDevi { } } }; - // support spin - template - void compute_spin( - std::vector &ener, - std::vector> &force, - std::vector> &force_mag, - std::vector> &virial, - std::vector> &atom_energy, - std::vector> &atom_virial, - const std::vector &coord, - const std::vector &spin, - const std::vector &atype, - const std::vector &box, - const int nghost, - const InputNlist &lmp_list, - const int &ago, - const std::vector &fparam = std::vector(), - const std::vector &aparam = std::vector()) { - unsigned int natoms = atype.size(); - unsigned int nframes = 1; - assert(natoms * 3 == coord.size()); - if (!box.empty()) { - assert(box.size() == 9); - } - const VALUETYPE *coord_ = &coord[0]; - const VALUETYPE *spin_ = &spin[0]; - const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; - const int *atype_ = &atype[0]; - std::vector energy_flat(numb_models); - std::vector force_flat(static_cast(numb_models) * - natoms * 3); - std::vector force_mag_flat(static_cast(numb_models) * - natoms * 3); - std::vector virial_flat(numb_models * 9); - std::vector atom_energy_flat(static_cast(numb_models) * - natoms); - std::vector atom_virial_flat(static_cast(numb_models) * - natoms * 9); - double *ener_ = &energy_flat[0]; - VALUETYPE *force_ = &force_flat[0]; - VALUETYPE *force_mag_ = &force_mag_flat[0]; - VALUETYPE *virial_ = &virial_flat[0]; - VALUETYPE *atomic_ener_ = &atom_energy_flat[0]; - VALUETYPE *atomic_virial_ = &atom_virial_flat[0]; - std::vector fparam_, aparam_; - validate_fparam_aparam(nframes, (aparam_nall ? natoms : (natoms - nghost)), - fparam, aparam); - tile_fparam_aparam(fparam_, nframes, dfparam, fparam); - tile_fparam_aparam(aparam_, nframes, - (aparam_nall ? natoms : (natoms - nghost)) * daparam, - aparam); - const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; - const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotModelDeviComputeNListSP( - dp, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, ago, - fparam__, aparam__, ener_, force_, force_mag_, virial_, atomic_ener_, - atomic_virial_); - DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); - // reshape - ener.resize(numb_models); - force.resize(numb_models); - force_mag.resize(numb_models); - virial.resize(numb_models); - atom_energy.resize(numb_models); - atom_virial.resize(numb_models); - for (int i = 0; i < numb_models; i++) { - ener[i] = energy_flat[i]; - force[i].resize(static_cast(natoms) * 3); - force_mag[i].resize(static_cast(natoms) * 3); - virial[i].resize(9); - atom_energy[i].resize(natoms); - atom_virial[i].resize(static_cast(natoms) * 9); - for (int j = 0; j < natoms * 3; j++) { - force[i][j] = force_flat[i * natoms * 3 + j]; - } - for (int j = 0; j < natoms * 3; j++) { - force_mag[i][j] = force_mag_flat[i * natoms * 3 + j]; - } - for (int j = 0; j < 9; j++) { - virial[i][j] = virial_flat[i * 9 + j]; - } - for (int j = 0; j < natoms; j++) { - atom_energy[i][j] = atom_energy_flat[i * natoms + j]; - } - for (int j = 0; j < natoms * 9; j++) { - atom_virial[i][j] = atom_virial_flat[i * natoms * 9 + j]; - } - } - }; private: DP_DeepPotModelDevi *dp; From 3e7501e5d7bf324bac40e54b1bc1ec866c6d1096 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Tue, 5 Nov 2024 15:29:48 +0800 Subject: [PATCH 44/94] rename compute_spin to compute --- source/api_c/include/deepmd.hpp | 12 +- source/api_c/src/c_api.cc | 18 +- source/api_cc/include/DeepSpin.h | 266 ++++--- source/api_cc/src/DeepSpin.cc | 654 +++++++++--------- .../api_cc/tests/test_deeppot_dpa_pt_spin.cc | 14 +- source/api_cc/tests/test_deeppot_tf_spin.cc | 6 +- source/lmp/pair_deepspin.cpp | 24 +- 7 files changed, 490 insertions(+), 504 deletions(-) diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp index 35ceab05d9..55e4257d95 100644 --- a/source/api_c/include/deepmd.hpp +++ b/source/api_c/include/deepmd.hpp @@ -1497,7 +1497,7 @@ class DeepSpin : public DeepBaseModel { * @warning Natoms should not be zero when computing multiple frames. **/ template - void compute_spin( + void compute( ENERGYVTYPE &ener, std::vector &force, std::vector &force_mag, @@ -1565,7 +1565,7 @@ class DeepSpin : public DeepBaseModel { * @warning Natoms should not be zero when computing multiple frames. **/ template - void compute_spin( + void compute( ENERGYVTYPE &ener, std::vector &force, std::vector &force_mag, @@ -1615,7 +1615,7 @@ class DeepSpin : public DeepBaseModel { // support spin template - void compute_spin( + void compute( ENERGYVTYPE &ener, std::vector &force, std::vector &force_mag, @@ -1664,7 +1664,7 @@ class DeepSpin : public DeepBaseModel { // support spin template - void compute_spin( + void compute( ENERGYVTYPE &ener, std::vector &force, std::vector &force_mag, @@ -2430,7 +2430,7 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { }; // support spin template - void compute_spin( + void compute( std::vector &ener, std::vector> &force, std::vector> &force_mag, @@ -2503,7 +2503,7 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { // support spin template - void compute_spin( + void compute( std::vector &ener, std::vector> &force, std::vector> &force_mag, diff --git a/source/api_c/src/c_api.cc b/source/api_c/src/c_api.cc index fe8873d18b..e0bb82841d 100644 --- a/source/api_c/src/c_api.cc +++ b/source/api_c/src/c_api.cc @@ -352,8 +352,8 @@ inline void DP_DeepSpinCompute_variant(DP_DeepSpin* dp, std::vector e; std::vector f, fm, v, ae, av; - DP_REQUIRES_OK(dp, dp->dp.compute_spin(e, f, fm, v, ae, av, coord_, spin_, - atype_, cell_, fparam_, aparam_)); + DP_REQUIRES_OK(dp, dp->dp.compute(e, f, fm, v, ae, av, coord_, spin_, atype_, + cell_, fparam_, aparam_)); // copy from C++ vectors to C arrays, if not NULL pointer if (energy) { std::copy(e.begin(), e.end(), energy); @@ -549,8 +549,8 @@ inline void DP_DeepSpinComputeNList_variant(DP_DeepSpin* dp, std::vector e; std::vector f, fm, v, ae, av; DP_REQUIRES_OK( - dp, dp->dp.compute_spin(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, - nghost, nlist->nl, ago, fparam_, aparam_)); + dp, dp->dp.compute(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, + nghost, nlist->nl, ago, fparam_, aparam_)); // copy from C++ vectors to C arrays, if not NULL pointer if (energy) { std::copy(e.begin(), e.end(), energy); @@ -956,13 +956,13 @@ void DP_DeepSpinModelDeviComputeNList_variant(DP_DeepSpinModelDevi* dp, std::vector e; std::vector> f, fm, v, ae, av; if (atomic_energy || atomic_virial) { - DP_REQUIRES_OK(dp, dp->dp.compute_spin(e, f, fm, v, ae, av, coord_, spin_, - atype_, cell_, nghost, nlist->nl, - ago, fparam_, aparam_)); + DP_REQUIRES_OK( + dp, dp->dp.compute(e, f, fm, v, ae, av, coord_, spin_, atype_, cell_, + nghost, nlist->nl, ago, fparam_, aparam_)); } else { DP_REQUIRES_OK( - dp, dp->dp.compute_spin(e, f, fm, v, coord_, spin_, atype_, cell_, - nghost, nlist->nl, ago, fparam_, aparam_)); + dp, dp->dp.compute(e, f, fm, v, coord_, spin_, atype_, cell_, nghost, + nlist->nl, ago, fparam_, aparam_)); } // 2D vector to 2D array, flatten first if (energy) { diff --git a/source/api_cc/include/DeepSpin.h b/source/api_cc/include/DeepSpin.h index 3a095f75bb..9ebe6604e6 100644 --- a/source/api_cc/include/DeepSpin.h +++ b/source/api_cc/include/DeepSpin.h @@ -218,29 +218,27 @@ class DeepSpin : public DeepBaseModel { * @{ **/ template - void compute_spin( - ENERGYTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute(ENERGYTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); template - void compute_spin( - std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); /** @} */ /** @@ -271,35 +269,33 @@ class DeepSpin : public DeepBaseModel { * @{ **/ template - void compute_spin( - ENERGYTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute(ENERGYTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); template - void compute_spin( - std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& inlist, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& inlist, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); /** @} */ /** @@ -329,33 +325,31 @@ class DeepSpin : public DeepBaseModel { * @{ **/ template - void compute_spin( - ENERGYTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute(ENERGYTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); template - void compute_spin( - std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); /** @} */ /** @@ -388,39 +382,37 @@ class DeepSpin : public DeepBaseModel { * @{ **/ template - void compute_spin( - ENERGYTYPE& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute(ENERGYTYPE& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); template - void compute_spin( - std::vector& ener, - std::vector& force, - std::vector& force_mag, - std::vector& virial, - std::vector& atom_energy, - std::vector& atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute(std::vector& ener, + std::vector& force, + std::vector& force_mag, + std::vector& virial, + std::vector& atom_energy, + std::vector& atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); /** @} */ protected: std::shared_ptr dp; @@ -484,20 +476,19 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { *same aparam. **/ template - void compute_spin( - std::vector& all_ener, - std::vector>& all_force, - std::vector>& all_force_mag, - std::vector>& all_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute(std::vector& all_ener, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); /** * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, @@ -529,22 +520,21 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { *same aparam. **/ template - void compute_spin( - std::vector& all_ener, - std::vector>& all_force, - std::vector>& all_force_mag, - std::vector>& all_virial, - std::vector>& all_atom_energy, - std::vector>& all_atom_virial, - const std::vector& coord, - const std::vector& spin, - const std::vector& atype, - const std::vector& box, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam = std::vector(), - const std::vector& aparam = std::vector()); + void compute(std::vector& all_ener, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); protected: std::vector> dps; diff --git a/source/api_cc/src/DeepSpin.cc b/source/api_cc/src/DeepSpin.cc index e62f0df5f9..1702e8a45d 100644 --- a/source/api_cc/src/DeepSpin.cc +++ b/source/api_cc/src/DeepSpin.cc @@ -68,16 +68,16 @@ void DeepSpin::init(const std::string& model, // support spin // no nlist, no atomic : nframe template -void DeepSpin::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam_, - const std::vector& aparam_) { +void DeepSpin::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_) { std::vector dener_; std::vector datom_energy_, datom_virial_; dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, @@ -87,16 +87,16 @@ void DeepSpin::compute_spin(ENERGYTYPE& dener, } template -void DeepSpin::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam_, - const std::vector& aparam_) { +void DeepSpin::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_) { std::vector datom_energy_, datom_virial_; dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, @@ -104,66 +104,66 @@ void DeepSpin::compute_spin(std::vector& dener, } // no nlist, no atomic : nframe * precision -template void DeepSpin::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); - -template void DeepSpin::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); - -template void DeepSpin::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); - -template void DeepSpin::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); +template void DeepSpin::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepSpin::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepSpin::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepSpin::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); // support spin // nlist, no atomic : nframe template -void DeepSpin::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam_, - const std::vector& aparam__) { +void DeepSpin::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__) { std::vector dener_; std::vector datom_energy_, datom_virial_; dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, @@ -173,19 +173,19 @@ void DeepSpin::compute_spin(ENERGYTYPE& dener, } template -void DeepSpin::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam_, - const std::vector& aparam__) { +void DeepSpin::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__) { std::vector datom_energy_, datom_virial_; dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, @@ -193,79 +193,77 @@ void DeepSpin::compute_spin(std::vector& dener, } // nlist, no atomic : nframe * precision -template void DeepSpin::compute_spin( - ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); - -template void DeepSpin::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); - -template void DeepSpin::compute_spin( - std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); - -template void DeepSpin::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); +template void DeepSpin::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepSpin::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepSpin::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepSpin::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); // support spin // no nlist, atomic : nframe template -void DeepSpin::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam_, - const std::vector& aparam_) { +void DeepSpin::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_) { std::vector dener_; dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, @@ -273,93 +271,93 @@ void DeepSpin::compute_spin(ENERGYTYPE& dener, dener = dener_[0]; } template -void DeepSpin::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam_, - const std::vector& aparam_) { +void DeepSpin::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam_, + const std::vector& aparam_) { dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, dspin_, datype_, dbox, fparam_, aparam_, true); } // no nlist, atomic : nframe * precision -template void DeepSpin::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); - -template void DeepSpin::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); - -template void DeepSpin::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); - -template void DeepSpin::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const std::vector& fparam, - const std::vector& aparam); +template void DeepSpin::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepSpin::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepSpin::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepSpin::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); // support spin // nlist, atomic : nframe template -void DeepSpin::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam_, - const std::vector& aparam__) { +void DeepSpin::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__) { std::vector dener_; dp->computew(dener_, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, @@ -367,91 +365,89 @@ void DeepSpin::compute_spin(ENERGYTYPE& dener, dener = dener_[0]; } template -void DeepSpin::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam_, - const std::vector& aparam__) { +void DeepSpin::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam_, + const std::vector& aparam__) { dp->computew(dener, dforce_, dforce_mag_, dvirial, datom_energy_, datom_virial_, dcoord_, dspin_, datype_, dbox, nghost, lmp_list, ago, fparam_, aparam__, true); } // nlist, atomic : nframe * precision -template void DeepSpin::compute_spin( - ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); - -template void DeepSpin::compute_spin(ENERGYTYPE& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); - -template void DeepSpin::compute_spin( - std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); - -template void DeepSpin::compute_spin(std::vector& dener, - std::vector& dforce_, - std::vector& dforce_mag_, - std::vector& dvirial, - std::vector& datom_energy_, - std::vector& datom_virial_, - const std::vector& dcoord_, - const std::vector& dspin_, - const std::vector& datype_, - const std::vector& dbox, - const int nghost, - const InputNlist& lmp_list, - const int& ago, - const std::vector& fparam, - const std::vector& aparam_); +template void DeepSpin::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepSpin::compute(ENERGYTYPE& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepSpin::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); + +template void DeepSpin::compute(std::vector& dener, + std::vector& dforce_, + std::vector& dforce_mag_, + std::vector& dvirial, + std::vector& datom_energy_, + std::vector& datom_virial_, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const int nghost, + const InputNlist& lmp_list, + const int& ago, + const std::vector& fparam, + const std::vector& aparam_); DeepSpinModelDevi::DeepSpinModelDevi() { inited = false; @@ -496,7 +492,7 @@ void DeepSpinModelDevi::init(const std::vector& models, // support spin // nlist, no atomic template -void DeepSpinModelDevi::compute_spin( +void DeepSpinModelDevi::compute( std::vector& all_energy, std::vector>& all_force, std::vector>& all_force_mag, @@ -518,14 +514,14 @@ void DeepSpinModelDevi::compute_spin( all_force_mag.resize(numb_models); all_virial.resize(numb_models); for (unsigned ii = 0; ii < numb_models; ++ii) { - dps[ii]->compute_spin(all_energy[ii], all_force[ii], all_force_mag[ii], - all_virial[ii], dcoord_, dspin_, datype_, dbox, - nghost, lmp_list, ago, fparam, aparam_); + dps[ii]->compute(all_energy[ii], all_force[ii], all_force_mag[ii], + all_virial[ii], dcoord_, dspin_, datype_, dbox, nghost, + lmp_list, ago, fparam, aparam_); } } // nlist, no atomic: precision -template void DeepSpinModelDevi::compute_spin( +template void DeepSpinModelDevi::compute( std::vector& all_energy, std::vector>& all_force, std::vector>& all_force_mag, @@ -540,7 +536,7 @@ template void DeepSpinModelDevi::compute_spin( const std::vector& fparam, const std::vector& aparam); -template void DeepSpinModelDevi::compute_spin( +template void DeepSpinModelDevi::compute( std::vector& all_energy, std::vector>& all_force, std::vector>& all_force_mag, @@ -558,7 +554,7 @@ template void DeepSpinModelDevi::compute_spin( // support spin // nlist, atomic template -void DeepSpinModelDevi::compute_spin( +void DeepSpinModelDevi::compute( std::vector& all_energy, std::vector>& all_force, std::vector>& all_force_mag, @@ -584,15 +580,15 @@ void DeepSpinModelDevi::compute_spin( all_atom_energy.resize(numb_models); all_atom_virial.resize(numb_models); for (unsigned ii = 0; ii < numb_models; ++ii) { - dps[ii]->compute_spin(all_energy[ii], all_force[ii], all_force_mag[ii], - all_virial[ii], all_atom_energy[ii], - all_atom_virial[ii], dcoord_, dspin_, datype_, dbox, - nghost, lmp_list, ago, fparam, aparam_); + dps[ii]->compute(all_energy[ii], all_force[ii], all_force_mag[ii], + all_virial[ii], all_atom_energy[ii], all_atom_virial[ii], + dcoord_, dspin_, datype_, dbox, nghost, lmp_list, ago, + fparam, aparam_); } } // nlist, atomic : precision -template void DeepSpinModelDevi::compute_spin( +template void DeepSpinModelDevi::compute( std::vector& all_energy, std::vector>& all_force, std::vector>& all_force_mag, @@ -609,7 +605,7 @@ template void DeepSpinModelDevi::compute_spin( const std::vector& fparam, const std::vector& aparam); -template void DeepSpinModelDevi::compute_spin( +template void DeepSpinModelDevi::compute( std::vector& all_energy, std::vector>& all_force, std::vector>& all_force_mag, diff --git a/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc b/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc index d0cc7f35df..5e3c2e7c65 100644 --- a/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc +++ b/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc @@ -125,7 +125,7 @@ TYPED_TEST(TestInferDeepSpinDpaPt, cpu_build_nlist) { deepmd::DeepSpin& dp = this->dp; double ener; std::vector force, force_mag, virial; - dp.compute_spin(ener, force, force_mag, virial, coord, spin, atype, box); + dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); EXPECT_EQ(force.size(), natoms * 3); EXPECT_EQ(force_mag.size(), natoms * 3); @@ -157,8 +157,8 @@ TYPED_TEST(TestInferDeepSpinDpaPt, cpu_build_nlist_atomic) { deepmd::DeepSpin& dp = this->dp; double ener; std::vector force, force_mag, virial, atom_ener, atom_vir; - dp.compute_spin(ener, force, force_mag, virial, atom_ener, atom_vir, coord, - spin, atype, box); + dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, + atype, box); EXPECT_EQ(force.size(), natoms * 3); EXPECT_EQ(force_mag.size(), natoms * 3); @@ -277,7 +277,7 @@ TYPED_TEST(TestInferDeepSpinDpaPt, cpu_build_nlist_atomic) { // deepmd::DeepPot& dp = this->dp; // double ener; // std::vector force, force_mag, virial; -// dp.compute_spin(ener, force, force_mag, virial, coord, spin, atype, box); +// dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); // EXPECT_EQ(force.size(), natoms * 3); // EXPECT_EQ(force_mag.size(), natoms * 3); @@ -309,7 +309,7 @@ TYPED_TEST(TestInferDeepSpinDpaPt, cpu_build_nlist_atomic) { // deepmd::DeepPot& dp = this->dp; // double ener; // std::vector force, force_mag, virial, atom_ener, atom_vir; -// dp.compute_spin(ener, force, force_mag, virial, atom_ener, atom_vir, coord, +// dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, // spin, atype, box); // EXPECT_EQ(force.size(), natoms * 3); @@ -358,7 +358,7 @@ TYPED_TEST(TestInferDeepSpinDpaPt, cpu_build_nlist_atomic) { // std::vector firstneigh(natoms); // deepmd::InputNlist inlist(natoms, &ilist[0], &numneigh[0], &firstneigh[0]); // convert_nlist(inlist, nlist_data); -// dp.compute_spin(ener, force, force_mag, virial, coord, spin, atype, box, 0, +// dp.compute(ener, force, force_mag, virial, coord, spin, atype, box, 0, // inlist, 0); // EXPECT_EQ(force.size(), natoms * 3); @@ -399,7 +399,7 @@ TYPED_TEST(TestInferDeepSpinDpaPt, cpu_build_nlist_atomic) { // std::vector firstneigh(natoms); // deepmd::InputNlist inlist(natoms, &ilist[0], &numneigh[0], &firstneigh[0]); // convert_nlist(inlist, nlist_data); -// dp.compute_spin(ener, force, force_mag, virial, atom_ener, atom_vir, coord, +// dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, // spin, atype, box, 0, // inlist, 0); diff --git a/source/api_cc/tests/test_deeppot_tf_spin.cc b/source/api_cc/tests/test_deeppot_tf_spin.cc index a7a542f532..4c432af597 100644 --- a/source/api_cc/tests/test_deeppot_tf_spin.cc +++ b/source/api_cc/tests/test_deeppot_tf_spin.cc @@ -74,7 +74,7 @@ TYPED_TEST(TestInferDeepSpin, cpu_build_nlist) { deepmd::DeepSpin& dp = this->dp; double ener; std::vector force, force_mag, virial; - dp.compute_spin(ener, force, force_mag, virial, coord, spin, atype, box); + dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); EXPECT_EQ(force.size(), natoms * 3); EXPECT_EQ(force_mag.size(), natoms * 3); EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); @@ -98,8 +98,8 @@ TYPED_TEST(TestInferDeepSpin, cpu_build_nlist_atomic) { deepmd::DeepSpin& dp = this->dp; double ener; std::vector force, force_mag, virial, atom_ener, atom_vir; - dp.compute_spin(ener, force, force_mag, virial, atom_ener, atom_vir, coord, - spin, atype, box); + dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, + atype, box); EXPECT_EQ(force.size(), natoms * 3); EXPECT_EQ(force_mag.size(), natoms * 3); // EXPECT_EQ(atom_ener.size(), natoms); diff --git a/source/lmp/pair_deepspin.cpp b/source/lmp/pair_deepspin.cpp index 70b24b058c..d156700c2b 100644 --- a/source/lmp/pair_deepspin.cpp +++ b/source/lmp/pair_deepspin.cpp @@ -496,9 +496,9 @@ void PairDeepSpin::compute(int eflag, int vflag) { // cvflag_atom is the right flag for the cvatom matrix if (!(eflag_atom || cvflag_atom)) { try { - deep_spin.compute_spin(dener, dforce, dforce_mag, dvirial, dcoord, - dspin, dtype, dbox, nghost, lmp_list, ago, - fparam, daparam); + deep_spin.compute(dener, dforce, dforce_mag, dvirial, dcoord, dspin, + dtype, dbox, nghost, lmp_list, ago, fparam, + daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } @@ -508,9 +508,9 @@ void PairDeepSpin::compute(int eflag, int vflag) { vector deatom(nall * 1, 0); vector dvatom(nall * 9, 0); try { - deep_spin.compute_spin(dener, dforce, dforce_mag, dvirial, deatom, - dvatom, dcoord, dspin, dtype, dbox, nghost, - lmp_list, ago, fparam, daparam); + deep_spin.compute(dener, dforce, dforce_mag, dvirial, deatom, dvatom, + dcoord, dspin, dtype, dbox, nghost, lmp_list, ago, + fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } @@ -560,15 +560,15 @@ void PairDeepSpin::compute(int eflag, int vflag) { vector> all_atom_virial; if (!(eflag_atom || cvflag_atom)) { try { - deep_spin_model_devi.compute_spin( - all_energy, all_force, all_force_mag, all_virial, dcoord, dspin, - dtype, dbox, nghost, lmp_list, ago, fparam, daparam); + deep_spin_model_devi.compute(all_energy, all_force, all_force_mag, + all_virial, dcoord, dspin, dtype, dbox, + nghost, lmp_list, ago, fparam, daparam); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } } else { try { - deep_spin_model_devi.compute_spin( + deep_spin_model_devi.compute( all_energy, all_force, all_force_mag, all_virial, all_atom_energy, all_atom_virial, dcoord, dspin, dtype, dbox, nghost, lmp_list, ago, fparam, daparam); @@ -767,8 +767,8 @@ void PairDeepSpin::compute(int eflag, int vflag) { } else { if (numb_models == 1) { try { - deep_spin.compute_spin(dener, dforce, dforce_mag, dvirial, dcoord, - dspin, dtype, dbox); + deep_spin.compute(dener, dforce, dforce_mag, dvirial, dcoord, dspin, + dtype, dbox); } catch (deepmd_compat::deepmd_exception &e) { error->one(FLERR, e.what()); } From 2c4ca0ddedb0c08310c48c90490598bd2b7981f0 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Tue, 5 Nov 2024 17:03:43 +0800 Subject: [PATCH 45/94] update nopbc test --- .../api_cc/tests/test_deeppot_dpa_pt_spin.cc | 494 +++++++++--------- 1 file changed, 252 insertions(+), 242 deletions(-) diff --git a/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc b/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc index 5e3c2e7c65..f14aa7a52e 100644 --- a/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc +++ b/source/api_cc/tests/test_deeppot_dpa_pt_spin.cc @@ -182,245 +182,255 @@ TYPED_TEST(TestInferDeepSpinDpaPt, cpu_build_nlist_atomic) { // } } -// template -// class TestInferDeepSpinDpaPtNopbc : public ::testing::Test { -// protected: -// std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, -// 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, -// 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; -// std::vector spin = {0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., -// 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0.}; -// std::vector atype = {0, 1, 1, 0, 1, 1}; -// std::vector box = {}; -// // Generated by the following Python code: -// // import numpy as np -// // from deepmd.infer import DeepPot -// // coord = np.array([ -// // 12.83, 2.56, 2.18, 12.09, 2.87, 2.74, -// // 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, -// // 3.51, 2.51, 2.60, 4.27, 3.22, 1.56 -// // ]).reshape(1, -1) -// // spin = np.array([ -// // 0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., -// // 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0. -// // ]).reshape(1, -1) -// // atype = np.array([0, 1, 1, 0, 1, 1]) -// // box = None -// // dp = DeepPot("deeppot_dpa_spin.pth") -// // e, f, _, ae, _, fm, _ = dp.eval(coord, box, atype, atomic=True, -// spin=spin) -// // np.set_printoptions(precision=16) -// // print(f"{e.ravel()=} {f.ravel()=} {fm.ravel()=} {ae.ravel()=}") - -// std::vector expected_e = { -// -5.921669893870771 , -5.1676693791758685, -5.205933794558385 , -// -5.58688965168251 , -5.080322972018686 , -5.08213772482076}; -// std::vector expected_f = { -// -0.2929142244191496, 0.0801070990501456, 0.148216178514704 , -// 0.2929142244191503, -0.0801070990501454, -0.1482161785147037, -// -0.2094984819251435, 0.0241594118950041, -0.0215199116994508, -// 0.3068843038300324, -0.001620530344866 , 0.1508093841389746, -// -0.0122719879278721, 0.0186341247897136, -0.1137104245023705, -// -0.0851138339770169, -0.0411730063398516, -0.0155790479371533}; -// std::vector expected_fm = { -// 1.5298530476860008, 0.0071315024546899, 0.0650492472558729, -// 0. , 0. , 0. , -// 0. , 0. , 0. , -// -0.6212052813442365, -0.2290265978320395, -0.5101405083352206, -// 0. , 0. , 0. , -// 0. , 0. , 0.}; - -// int natoms; -// double expected_tot_e; -// // std::vector expected_tot_v; - -// deepmd::DeepPot dp; - -// void SetUp() override { -// dp.init("../../tests/infer/deeppot_dpa_spin.pth"); - -// natoms = expected_e.size(); -// EXPECT_EQ(natoms * 3, expected_f.size()); -// EXPECT_EQ(natoms * 3, expected_fm.size()); -// // EXPECT_EQ(natoms * 9, expected_v.size()); -// expected_tot_e = 0.; -// // expected_tot_v.resize(9); -// // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); -// for (int ii = 0; ii < natoms; ++ii) { -// expected_tot_e += expected_e[ii]; -// } -// // for (int ii = 0; ii < natoms; ++ii) { -// // for (int dd = 0; dd < 9; ++dd) { -// // expected_tot_v[dd] += expected_v[ii * 9 + dd]; -// // } -// // } -// }; - -// void TearDown() override {}; -// }; - -// TYPED_TEST_SUITE(TestInferDeepSpinDpaPtNopbc, ValueTypes); - -// TYPED_TEST(TestInferDeepSpinDpaPtNopbc, cpu_build_nlist) { -// using VALUETYPE = TypeParam; -// const std::vector& coord = this->coord; -// const std::vector& spin = this->spin; -// std::vector& atype = this->atype; -// std::vector& box = this->box; -// std::vector& expected_e = this->expected_e; -// std::vector& expected_f = this->expected_f; -// std::vector& expected_fm = this->expected_fm; -// // std::vector& expected_v = this->expected_v; -// int& natoms = this->natoms; -// double& expected_tot_e = this->expected_tot_e; -// // std::vector& expected_tot_v = this->expected_tot_v; -// deepmd::DeepPot& dp = this->dp; -// double ener; -// std::vector force, force_mag, virial; -// dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); - -// EXPECT_EQ(force.size(), natoms * 3); -// EXPECT_EQ(force_mag.size(), natoms * 3); -// // EXPECT_EQ(virial.size(), 9); - -// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); -// for (int ii = 0; ii < natoms * 3; ++ii) { -// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); -// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); -// } -// // for (int ii = 0; ii < 3 * 3; ++ii) { -// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); -// // } -// } - -// TYPED_TEST(TestInferDeepSpinDpaPtNopbc, cpu_build_nlist_atomic) { -// using VALUETYPE = TypeParam; -// const std::vector& coord = this->coord; -// const std::vector& spin = this->spin; -// std::vector& atype = this->atype; -// std::vector& box = this->box; -// std::vector& expected_e = this->expected_e; -// std::vector& expected_f = this->expected_f; -// std::vector& expected_fm = this->expected_fm; -// // std::vector& expected_v = this->expected_v; -// int& natoms = this->natoms; -// double& expected_tot_e = this->expected_tot_e; -// // std::vector& expected_tot_v = this->expected_tot_v; -// deepmd::DeepPot& dp = this->dp; -// double ener; -// std::vector force, force_mag, virial, atom_ener, atom_vir; -// dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, -// spin, atype, box); - -// EXPECT_EQ(force.size(), natoms * 3); -// EXPECT_EQ(force_mag.size(), natoms * 3); -// // EXPECT_EQ(virial.size(), 9); -// EXPECT_EQ(atom_ener.size(), natoms); -// // EXPECT_EQ(atom_vir.size(), natoms * 9); - -// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); -// for (int ii = 0; ii < natoms * 3; ++ii) { -// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); -// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); -// } -// // for (int ii = 0; ii < 3 * 3; ++ii) { -// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); -// // } -// for (int ii = 0; ii < natoms; ++ii) { -// EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); -// } -// // for (int ii = 0; ii < natoms * 9; ++ii) { -// // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); -// // } -// } - -// TYPED_TEST(TestInferDeepSpinDpaPtNopbc, cpu_lmp_nlist) { -// using VALUETYPE = TypeParam; -// const std::vector& coord = this->coord; -// const std::vector& spin = this->spin; -// std::vector& atype = this->atype; -// std::vector& box = this->box; -// std::vector& expected_e = this->expected_e; -// std::vector& expected_f = this->expected_f; -// std::vector& expected_fm = this->expected_fm; -// // std::vector& expected_v = this->expected_v; -// int& natoms = this->natoms; -// double& expected_tot_e = this->expected_tot_e; -// // std::vector& expected_tot_v = this->expected_tot_v; -// deepmd::DeepPot& dp = this->dp; -// double ener; -// std::vector force, force_mag, virial; - -// std::vector > nlist_data = { -// {1, 2, 3, 4, 5}, {0, 2, 3, 4, 5}, {0, 1, 3, 4, 5}, -// {0, 1, 2, 4, 5}, {0, 1, 2, 3, 5}, {0, 1, 2, 3, 4}}; -// std::vector ilist(natoms), numneigh(natoms); -// std::vector firstneigh(natoms); -// deepmd::InputNlist inlist(natoms, &ilist[0], &numneigh[0], &firstneigh[0]); -// convert_nlist(inlist, nlist_data); -// dp.compute(ener, force, force_mag, virial, coord, spin, atype, box, 0, -// inlist, 0); - -// EXPECT_EQ(force.size(), natoms * 3); -// EXPECT_EQ(force_mag.size(), natoms * 3); -// // EXPECT_EQ(virial.size(), 9); - -// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); -// for (int ii = 0; ii < natoms * 3; ++ii) { -// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); -// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); -// } -// // for (int ii = 0; ii < 3 * 3; ++ii) { -// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); -// // } -// } - -// TYPED_TEST(TestInferDeepSpinDpaPtNopbc, cpu_lmp_nlist_atomic) { -// using VALUETYPE = TypeParam; -// const std::vector& coord = this->coord; -// const std::vector& spin = this->spin; -// std::vector& atype = this->atype; -// std::vector& box = this->box; -// std::vector& expected_e = this->expected_e; -// std::vector& expected_f = this->expected_f; -// std::vector& expected_fm = this->expected_fm; -// // std::vector& expected_v = this->expected_v; -// int& natoms = this->natoms; -// double& expected_tot_e = this->expected_tot_e; -// // std::vector& expected_tot_v = this->expected_tot_v; -// deepmd::DeepPot& dp = this->dp; -// double ener; -// std::vector force, force_mag, virial, atom_ener, atom_vir; - -// std::vector > nlist_data = { -// {1, 2, 3, 4, 5}, {0, 2, 3, 4, 5}, {0, 1, 3, 4, 5}, -// {0, 1, 2, 4, 5}, {0, 1, 2, 3, 5}, {0, 1, 2, 3, 4}}; -// std::vector ilist(natoms), numneigh(natoms); -// std::vector firstneigh(natoms); -// deepmd::InputNlist inlist(natoms, &ilist[0], &numneigh[0], &firstneigh[0]); -// convert_nlist(inlist, nlist_data); -// dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, -// spin, atype, box, 0, -// inlist, 0); - -// EXPECT_EQ(force.size(), natoms * 3); -// EXPECT_EQ(force_mag.size(), natoms * 3); -// // EXPECT_EQ(virial.size(), 9); -// EXPECT_EQ(atom_ener.size(), natoms); -// // EXPECT_EQ(atom_vir.size(), natoms * 9); - -// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); -// for (int ii = 0; ii < natoms * 3; ++ii) { -// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); -// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); -// } -// // for (int ii = 0; ii < 3 * 3; ++ii) { -// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); -// // } -// for (int ii = 0; ii < natoms; ++ii) { -// EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); -// } -// // for (int ii = 0; ii < natoms * 9; ++ii) { -// // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); -// // } -// } +template +class TestInferDeepSpinDpaPtNopbc : public ::testing::Test { + protected: + std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, + 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + std::vector spin = {0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., + 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0.}; + std::vector atype = {0, 1, 1, 0, 1, 1}; + std::vector box = {}; + // Generated by the following Python code: + // import numpy as np + // from deepmd.infer import DeepPot + // coord = np.array([ + // 12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + // 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, + // 3.51, 2.51, 2.60, 4.27, 3.22, 1.56 + // ]).reshape(1, -1) + // spin = np.array([ + // 0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., + // 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0. + // ]).reshape(1, -1) + // atype = np.array([0, 1, 1, 0, 1, 1]) + // box = None + // dp = DeepPot("deeppot_dpa_spin.pth") + // e, f, _, ae, _, fm, _ = dp.eval(coord, box, atype, atomic=True, + // spin=spin) + // np.set_printoptions(precision=16) + // print(f"{e.ravel()=} {f.ravel()=} {fm.ravel()=} {ae.ravel()=}") + + std::vector expected_e = {-5.921669893870771, -5.1676693791758685, + -5.205933794558385, -5.58688965168251, + -5.080322972018686, -5.08213772482076}; + std::vector expected_f = { + -0.2929142244191496, 0.0801070990501456, 0.148216178514704, + 0.2929142244191503, -0.0801070990501454, -0.1482161785147037, + -0.2094984819251435, 0.0241594118950041, -0.0215199116994508, + 0.3068843038300324, -0.001620530344866, 0.1508093841389746, + -0.0122719879278721, 0.0186341247897136, -0.1137104245023705, + -0.0851138339770169, -0.0411730063398516, -0.0155790479371533}; + std::vector expected_fm = {-1.5298530476860008, + 0.0071315024546899, + 0.0650492472558729, + 0., + 0., + 0., + 0., + 0., + 0., + -0.6212052813442365, + -0.2290265978320395, + -0.5101405083352206, + 0., + 0., + 0., + 0., + 0., + 0.}; + + int natoms; + double expected_tot_e; + // std::vector expected_tot_v; + + deepmd::DeepSpin dp; + + void SetUp() override { + dp.init("../../tests/infer/deeppot_dpa_spin.pth"); + + natoms = expected_e.size(); + EXPECT_EQ(natoms * 3, expected_f.size()); + EXPECT_EQ(natoms * 3, expected_fm.size()); + // EXPECT_EQ(natoms * 9, expected_v.size()); + expected_tot_e = 0.; + // expected_tot_v.resize(9); + // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); + for (int ii = 0; ii < natoms; ++ii) { + expected_tot_e += expected_e[ii]; + } + // for (int ii = 0; ii < natoms; ++ii) { + // for (int dd = 0; dd < 9; ++dd) { + // expected_tot_v[dd] += expected_v[ii * 9 + dd]; + // } + // } + }; + + void TearDown() override {}; +}; + +TYPED_TEST_SUITE(TestInferDeepSpinDpaPtNopbc, ValueTypes); + +TYPED_TEST(TestInferDeepSpinDpaPtNopbc, cpu_build_nlist) { + using VALUETYPE = TypeParam; + const std::vector& coord = this->coord; + const std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial; + dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } +} + +TYPED_TEST(TestInferDeepSpinDpaPtNopbc, cpu_build_nlist_atomic) { + using VALUETYPE = TypeParam; + const std::vector& coord = this->coord; + const std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial, atom_ener, atom_vir; + dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, + atype, box); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + EXPECT_EQ(atom_ener.size(), natoms); + // EXPECT_EQ(atom_vir.size(), natoms * 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } + for (int ii = 0; ii < natoms; ++ii) { + EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); + } + // for (int ii = 0; ii < natoms * 9; ++ii) { + // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); + // } +} + +TYPED_TEST(TestInferDeepSpinDpaPtNopbc, cpu_lmp_nlist) { + using VALUETYPE = TypeParam; + const std::vector& coord = this->coord; + const std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial; + + std::vector > nlist_data = { + {1, 2, 3, 4, 5}, {0, 2, 3, 4, 5}, {0, 1, 3, 4, 5}, + {0, 1, 2, 4, 5}, {0, 1, 2, 3, 5}, {0, 1, 2, 3, 4}}; + std::vector ilist(natoms), numneigh(natoms); + std::vector firstneigh(natoms); + deepmd::InputNlist inlist(natoms, &ilist[0], &numneigh[0], &firstneigh[0]); + convert_nlist(inlist, nlist_data); + dp.compute(ener, force, force_mag, virial, coord, spin, atype, box, 0, inlist, + 0); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } +} + +TYPED_TEST(TestInferDeepSpinDpaPtNopbc, cpu_lmp_nlist_atomic) { + using VALUETYPE = TypeParam; + const std::vector& coord = this->coord; + const std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial, atom_ener, atom_vir; + + std::vector > nlist_data = { + {1, 2, 3, 4, 5}, {0, 2, 3, 4, 5}, {0, 1, 3, 4, 5}, + {0, 1, 2, 4, 5}, {0, 1, 2, 3, 5}, {0, 1, 2, 3, 4}}; + std::vector ilist(natoms), numneigh(natoms); + std::vector firstneigh(natoms); + deepmd::InputNlist inlist(natoms, &ilist[0], &numneigh[0], &firstneigh[0]); + convert_nlist(inlist, nlist_data); + dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, + atype, box, 0, inlist, 0); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + EXPECT_EQ(atom_ener.size(), natoms); + // EXPECT_EQ(atom_vir.size(), natoms * 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } + for (int ii = 0; ii < natoms; ++ii) { + EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); + } + // for (int ii = 0; ii < natoms * 9; ++ii) { + // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); + // } +} From 7eab6cc0cf59074e44476d4bdc54c9ef77a2cc61 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Wed, 6 Nov 2024 11:25:20 +0000 Subject: [PATCH 46/94] fix lmp uts and rename pair base --- source/api_c/include/deepmd.hpp | 12 +-- source/lmp/pair_base.cpp | 128 +++++--------------------------- source/lmp/pair_base.h | 13 ++-- source/lmp/pair_deepmd.cpp | 95 +++++++++++++++++++++++- source/lmp/pair_deepmd.h | 3 +- source/lmp/pair_deepspin.cpp | 95 +++++++++++++++++++++++- source/lmp/pair_deepspin.h | 3 +- 7 files changed, 222 insertions(+), 127 deletions(-) diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp index 55e4257d95..6d54cbdfa2 100644 --- a/source/api_c/include/deepmd.hpp +++ b/source/api_c/include/deepmd.hpp @@ -845,7 +845,7 @@ class DeepBaseModel { * @brief DP Base Model constructor without initialization. **/ DeepBaseModel() : dpbase(nullptr) {}; - virtual ~DeepBaseModel() { DP_DeleteDeepBaseModel(dpbase); }; + virtual ~DeepBaseModel() {}; /** * @brief Get the cutoff radius. @@ -955,7 +955,7 @@ class DeepPot : public DeepBaseModel { * @brief DP constructor without initialization. **/ DeepPot() : dp(nullptr) {}; - ~DeepPot() {}; + ~DeepPot() { DP_DeleteDeepPot(dp); }; /** * @brief DP constructor with initialization. * @param[in] model The name of the frozen model file. @@ -1426,7 +1426,7 @@ class DeepSpin : public DeepBaseModel { * @brief DP constructor without initialization. **/ DeepSpin() : dp(nullptr) {}; - ~DeepSpin() {}; + ~DeepSpin() { DP_DeleteDeepSpin(dp); }; /** * @brief DP constructor with initialization. * @param[in] model The name of the frozen model file. @@ -1730,7 +1730,7 @@ class DeepBaseModelDevi { * @brief DP model deviation constructor without initialization. **/ DeepBaseModelDevi() : dpbase(nullptr) {}; - virtual ~DeepBaseModelDevi() { DP_DeleteDeepBaseModelDevi(dpbase); }; + virtual ~DeepBaseModelDevi() {}; /** * @brief Get the cutoff radius. @@ -1939,7 +1939,7 @@ class DeepPotModelDevi : public DeepBaseModelDevi { * @brief DP model deviation constructor without initialization. **/ DeepPotModelDevi() : dp(nullptr) {}; - ~DeepPotModelDevi() {}; + ~DeepPotModelDevi() { DP_DeleteDeepPotModelDevi(dp); }; /** * @brief DP model deviation constructor with initialization. * @param[in] models The names of the frozen model file. @@ -2371,7 +2371,7 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { * @brief DP model deviation constructor without initialization. **/ DeepSpinModelDevi() : dp(nullptr) {}; - ~DeepSpinModelDevi() {}; + ~DeepSpinModelDevi() { DP_DeleteDeepSpinModelDevi(dp); }; /** * @brief DP model deviation constructor with initialization. * @param[in] models The names of the frozen model file. diff --git a/source/lmp/pair_base.cpp b/source/lmp/pair_base.cpp index 74501e705a..082d47237a 100644 --- a/source/lmp/pair_base.cpp +++ b/source/lmp/pair_base.cpp @@ -51,7 +51,7 @@ static int stringCmp(const void *a, const void *b) { return sum; } -int PairDeepMDBase::get_node_rank() { +int PairDeepBaseModel::get_node_rank() { char host_name[MPI_MAX_PROCESSOR_NAME]; memset(host_name, '\0', sizeof(char) * MPI_MAX_PROCESSOR_NAME); char(*host_names)[MPI_MAX_PROCESSOR_NAME]; @@ -98,7 +98,7 @@ int PairDeepMDBase::get_node_rank() { return looprank; } -std::string PairDeepMDBase::get_file_content(const std::string &model) { +std::string PairDeepBaseModel::get_file_content(const std::string &model) { int myrank = 0, root = 0; MPI_Comm_rank(MPI_COMM_WORLD, &myrank); int nchar = 0; @@ -121,7 +121,7 @@ std::string PairDeepMDBase::get_file_content(const std::string &model) { return file_content; } -std::vector PairDeepMDBase::get_file_content( +std::vector PairDeepBaseModel::get_file_content( const std::vector &models) { std::vector file_contents(models.size()); for (unsigned ii = 0; ii < models.size(); ++ii) { @@ -130,7 +130,7 @@ std::vector PairDeepMDBase::get_file_content( return file_contents; } -void PairDeepMDBase::make_fparam_from_compute(vector &fparam) { +void PairDeepBaseModel::make_fparam_from_compute(vector &fparam) { assert(do_compute_fparam); int icompute = modify->find_compute(compute_fparam_id); @@ -159,7 +159,7 @@ void PairDeepMDBase::make_fparam_from_compute(vector &fparam) { } } -void PairDeepMDBase::make_aparam_from_compute(vector &aparam) { +void PairDeepBaseModel::make_aparam_from_compute(vector &aparam) { assert(do_compute_aparam); int icompute = modify->find_compute(compute_aparam_id); @@ -189,7 +189,7 @@ void PairDeepMDBase::make_aparam_from_compute(vector &aparam) { } #ifdef USE_TTM -void PairDeepMDBase::make_ttm_fparam(vector &fparam) { +void PairDeepBaseModel::make_ttm_fparam(vector &fparam) { assert(do_ttm); // get ttm_fix const FixTTMDP *ttm_fix = NULL; @@ -230,7 +230,7 @@ void PairDeepMDBase::make_ttm_fparam(vector &fparam) { #endif #ifdef USE_TTM -void PairDeepMDBase::make_ttm_aparam(vector &daparam) { +void PairDeepBaseModel::make_ttm_aparam(vector &daparam) { assert(do_ttm); // get ttm_fix const FixTTMDP *ttm_fix = NULL; @@ -275,14 +275,15 @@ void PairDeepMDBase::make_ttm_aparam(vector &daparam) { } #endif -void PairDeepMDBase::cum_sum(std::map &sum, std::map &vec) { +void PairDeepBaseModel::cum_sum(std::map &sum, + std::map &vec) { sum[0] = 0; for (int ii = 1; ii < vec.size(); ++ii) { sum[ii] = sum[ii - 1] + vec[ii - 1]; } } -PairDeepMDBase::PairDeepMDBase( +PairDeepBaseModel::PairDeepBaseModel( LAMMPS *lmp, const char *cite_user_package, deepmd_compat::DeepBaseModel &deep_model, @@ -343,7 +344,7 @@ PairDeepMDBase::PairDeepMDBase( print_summary(" "); } -void PairDeepMDBase::print_summary(const string pre) const { +void PairDeepBaseModel::print_summary(const string pre) const { if (comm->me == 0) { // capture cout to a string, then call LAMMPS's utils::logmesg // https://stackoverflow.com/a/4043813/9567349 @@ -368,7 +369,7 @@ void PairDeepMDBase::print_summary(const string pre) const { } } -PairDeepMDBase::~PairDeepMDBase() { +PairDeepBaseModel::~PairDeepBaseModel() { if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); @@ -376,7 +377,7 @@ PairDeepMDBase::~PairDeepMDBase() { } } -void PairDeepMDBase::allocate() { +void PairDeepBaseModel::allocate() { allocated = 1; int n = atom->ntypes; @@ -404,106 +405,13 @@ void PairDeepMDBase::allocate() { } } -void PairDeepMDBase::read_restart(FILE *) { is_restart = true; } +void PairDeepBaseModel::read_restart(FILE *) { is_restart = true; } -void PairDeepMDBase::write_restart(FILE *) { +void PairDeepBaseModel::write_restart(FILE *) { // pass } -/* ---------------------------------------------------------------------- - set coeffs for one or more type pairs -------------------------------------------------------------------------- */ - -void PairDeepMDBase::coeff(int narg, char **arg) { - if (!allocated) { - allocate(); - } - - int n = atom->ntypes; - int ilo, ihi, jlo, jhi; - ilo = 0; - jlo = 0; - ihi = n; - jhi = n; - if (narg >= 2) { - utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); - utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - if (ilo != 1 || jlo != 1 || ihi != n || jhi != n) { - error->all(FLERR, - "deepmd requires that the scale should be set to all atom " - "types, i.e. pair_coeff * *."); - } - } - if (narg <= 2) { - type_idx_map.resize(n); - for (int ii = 0; ii < n; ++ii) { - type_idx_map[ii] = ii; - } - } else { - int iarg = 2; - - // type_map is a list of strings with undetermined length - // note: although we have numb_types from the model, we do not require - // the number of types in the system matches that in the model - std::vector type_map; - std::string type_map_str; - deep_base.get_type_map(type_map_str); - // convert the string to a vector of strings - std::istringstream iss(type_map_str); - std::string type_name; - while (iss >> type_name) { - type_map.push_back(type_name); - } - - type_idx_map.clear(); - type_names.clear(); - while (iarg < narg) { - std::string type_name = arg[iarg]; - type_names.push_back(type_name); - bool found_element = false; - for (int ii = 0; ii < type_map.size(); ++ii) { - if (type_map[ii] == type_name) { - type_idx_map.push_back(ii); - found_element = true; - break; - } - } - if (!found_element && "NULL" == type_name) { - type_idx_map.push_back(type_map.size()); // ghost type - found_element = true; - } - if (!found_element) { - error->all(FLERR, "pair_coeff: element " + type_name + - " not found in the model"); - } - iarg += 1; - } - numb_types = type_idx_map.size(); - if (numb_types < n) { - type_idx_map.resize(n); - for (int ii = numb_types; ii < n; ++ii) { - type_idx_map[ii] = -1; - } - } - } - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo, i); j <= jhi; j++) { - setflag[i][j] = 1; - scale[i][j] = 1.0; - if (i > numb_types || j > numb_types) { - char warning_msg[1024]; - sprintf(warning_msg, - "Interaction between types %d and %d is set with deepmd, but " - "will be ignored.\n Deepmd model has only %d types, it only " - "computes the mulitbody interaction of types: 1-%d.", - i, j, numb_types, numb_types); - error->warning(FLERR, warning_msg); - } - } - } -} - -void PairDeepMDBase::init_style() { +void PairDeepBaseModel::init_style() { #if LAMMPS_VERSION_NUMBER >= 20220324 neighbor->add_request(this, NeighConst::REQ_FULL); #else @@ -527,7 +435,7 @@ void PairDeepMDBase::init_style() { } } -double PairDeepMDBase::init_one(int i, int j) { +double PairDeepBaseModel::init_one(int i, int j) { if (i > numb_types || j > numb_types) { char warning_msg[1024]; sprintf(warning_msg, @@ -546,7 +454,7 @@ double PairDeepMDBase::init_one(int i, int j) { return cutoff; } -void *PairDeepMDBase::extract(const char *str, int &dim) { +void *PairDeepBaseModel::extract(const char *str, int &dim) { if (strcmp(str, "cut_coul") == 0) { dim = 0; return (void *)&cutoff; diff --git a/source/lmp/pair_base.h b/source/lmp/pair_base.h index f19c09edff..055b45d20e 100644 --- a/source/lmp/pair_base.h +++ b/source/lmp/pair_base.h @@ -28,15 +28,14 @@ namespace deepmd_compat = deepmd::hpp; #define FLOAT_PREC double namespace LAMMPS_NS { -class PairDeepMDBase : public Pair { +class PairDeepBaseModel : public Pair { public: - PairDeepMDBase(class LAMMPS *, - const char *, - deepmd_compat::DeepBaseModel &, - deepmd_compat::DeepBaseModelDevi &); - virtual ~PairDeepMDBase() override; + PairDeepBaseModel(class LAMMPS *, + const char *, + deepmd_compat::DeepBaseModel &, + deepmd_compat::DeepBaseModelDevi &); + virtual ~PairDeepBaseModel() override; void *extract(const char *, int &) override; - void coeff(int, char **) override; void init_style() override; void write_restart(FILE *) override; void read_restart(FILE *) override; diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index 573d6a63b6..e1231f9ed6 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -85,7 +85,7 @@ static const char cite_user_deepmd_package[] = "}\n\n"; PairDeepMD::PairDeepMD(LAMMPS *lmp) - : PairDeepMDBase( + : PairDeepBaseModel( lmp, cite_user_deepmd_package, deep_pot, deep_pot_model_devi) { // Constructor body can be empty } @@ -377,6 +377,99 @@ void PairDeepMD::settings(int narg, char **arg) { all_force.resize(numb_models); } +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairDeepMD::coeff(int narg, char **arg) { + if (!allocated) { + allocate(); + } + + int n = atom->ntypes; + int ilo, ihi, jlo, jhi; + ilo = 0; + jlo = 0; + ihi = n; + jhi = n; + if (narg >= 2) { + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + if (ilo != 1 || jlo != 1 || ihi != n || jhi != n) { + error->all(FLERR, + "deepmd requires that the scale should be set to all atom " + "types, i.e. pair_coeff * *."); + } + } + if (narg <= 2) { + type_idx_map.resize(n); + for (int ii = 0; ii < n; ++ii) { + type_idx_map[ii] = ii; + } + } else { + int iarg = 2; + + // type_map is a list of strings with undetermined length + // note: although we have numb_types from the model, we do not require + // the number of types in the system matches that in the model + std::vector type_map; + std::string type_map_str; + deep_pot.get_type_map(type_map_str); + // convert the string to a vector of strings + std::istringstream iss(type_map_str); + std::string type_name; + while (iss >> type_name) { + type_map.push_back(type_name); + } + + type_idx_map.clear(); + type_names.clear(); + while (iarg < narg) { + std::string type_name = arg[iarg]; + type_names.push_back(type_name); + bool found_element = false; + for (int ii = 0; ii < type_map.size(); ++ii) { + if (type_map[ii] == type_name) { + type_idx_map.push_back(ii); + found_element = true; + break; + } + } + if (!found_element && "NULL" == type_name) { + type_idx_map.push_back(type_map.size()); // ghost type + found_element = true; + } + if (!found_element) { + error->all(FLERR, "pair_coeff: element " + type_name + + " not found in the model"); + } + iarg += 1; + } + numb_types = type_idx_map.size(); + if (numb_types < n) { + type_idx_map.resize(n); + for (int ii = numb_types; ii < n; ++ii) { + type_idx_map[ii] = -1; + } + } + } + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + setflag[i][j] = 1; + scale[i][j] = 1.0; + if (i > numb_types || j > numb_types) { + char warning_msg[1024]; + sprintf(warning_msg, + "Interaction between types %d and %d is set with deepmd, but " + "will be ignored.\n Deepmd model has only %d types, it only " + "computes the mulitbody interaction of types: 1-%d.", + i, j, numb_types, numb_types); + error->warning(FLERR, warning_msg); + } + } + } +} + void PairDeepMD::compute(int eflag, int vflag) { if (numb_models == 0) { return; diff --git a/source/lmp/pair_deepmd.h b/source/lmp/pair_deepmd.h index 5f29134277..a8b3c13f4c 100644 --- a/source/lmp/pair_deepmd.h +++ b/source/lmp/pair_deepmd.h @@ -40,11 +40,12 @@ namespace LAMMPS_NS { class CommBrickDeepMD : public CommBrick { friend class PairDeepMD; }; -class PairDeepMD : public PairDeepMDBase { +class PairDeepMD : public PairDeepBaseModel { public: PairDeepMD(class LAMMPS *); ~PairDeepMD() override; void settings(int, char **) override; + void coeff(int, char **) override; void compute(int, int) override; int pack_reverse_comm(int, int, double *) override; void unpack_reverse_comm(int, int *, double *) override; diff --git a/source/lmp/pair_deepspin.cpp b/source/lmp/pair_deepspin.cpp index d156700c2b..83f65052ce 100644 --- a/source/lmp/pair_deepspin.cpp +++ b/source/lmp/pair_deepspin.cpp @@ -85,7 +85,7 @@ static const char cite_user_deepmd_package[] = "}\n\n"; PairDeepSpin::PairDeepSpin(LAMMPS *lmp) - : PairDeepMDBase( + : PairDeepBaseModel( lmp, cite_user_deepmd_package, deep_spin, deep_spin_model_devi) { // Constructor body can be empty } @@ -377,6 +377,99 @@ void PairDeepSpin::settings(int narg, char **arg) { all_force.resize(numb_models); } +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairDeepSpin::coeff(int narg, char **arg) { + if (!allocated) { + allocate(); + } + + int n = atom->ntypes; + int ilo, ihi, jlo, jhi; + ilo = 0; + jlo = 0; + ihi = n; + jhi = n; + if (narg >= 2) { + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + if (ilo != 1 || jlo != 1 || ihi != n || jhi != n) { + error->all(FLERR, + "deepmd requires that the scale should be set to all atom " + "types, i.e. pair_coeff * *."); + } + } + if (narg <= 2) { + type_idx_map.resize(n); + for (int ii = 0; ii < n; ++ii) { + type_idx_map[ii] = ii; + } + } else { + int iarg = 2; + + // type_map is a list of strings with undetermined length + // note: although we have numb_types from the model, we do not require + // the number of types in the system matches that in the model + std::vector type_map; + std::string type_map_str; + deep_spin.get_type_map(type_map_str); + // convert the string to a vector of strings + std::istringstream iss(type_map_str); + std::string type_name; + while (iss >> type_name) { + type_map.push_back(type_name); + } + + type_idx_map.clear(); + type_names.clear(); + while (iarg < narg) { + std::string type_name = arg[iarg]; + type_names.push_back(type_name); + bool found_element = false; + for (int ii = 0; ii < type_map.size(); ++ii) { + if (type_map[ii] == type_name) { + type_idx_map.push_back(ii); + found_element = true; + break; + } + } + if (!found_element && "NULL" == type_name) { + type_idx_map.push_back(type_map.size()); // ghost type + found_element = true; + } + if (!found_element) { + error->all(FLERR, "pair_coeff: element " + type_name + + " not found in the model"); + } + iarg += 1; + } + numb_types = type_idx_map.size(); + if (numb_types < n) { + type_idx_map.resize(n); + for (int ii = numb_types; ii < n; ++ii) { + type_idx_map[ii] = -1; + } + } + } + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + setflag[i][j] = 1; + scale[i][j] = 1.0; + if (i > numb_types || j > numb_types) { + char warning_msg[1024]; + sprintf(warning_msg, + "Interaction between types %d and %d is set with deepmd, but " + "will be ignored.\n Deepmd model has only %d types, it only " + "computes the mulitbody interaction of types: 1-%d.", + i, j, numb_types, numb_types); + error->warning(FLERR, warning_msg); + } + } + } +} + void PairDeepSpin::compute(int eflag, int vflag) { if (numb_models == 0) { return; diff --git a/source/lmp/pair_deepspin.h b/source/lmp/pair_deepspin.h index 3363185405..47d6678441 100644 --- a/source/lmp/pair_deepspin.h +++ b/source/lmp/pair_deepspin.h @@ -40,11 +40,12 @@ namespace LAMMPS_NS { class CommBrickDeepSpin : public CommBrick { friend class PairDeepSpin; }; -class PairDeepSpin : public PairDeepMDBase { +class PairDeepSpin : public PairDeepBaseModel { public: PairDeepSpin(class LAMMPS *); ~PairDeepSpin() override; void settings(int, char **) override; + void coeff(int, char **) override; void compute(int, int) override; int pack_reverse_comm(int, int, double *) override; void unpack_reverse_comm(int, int *, double *) override; From 0965a702cf93c4b11aa962c8f1c77a5b563d1611 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Wed, 6 Nov 2024 12:07:04 +0000 Subject: [PATCH 47/94] add old c api --- source/api_c/include/c_api.h | 228 ++++++++++++++++++++++++++++++++++- source/api_c/src/c_api.cc | 203 +++++++++++++++++++++++++------ 2 files changed, 394 insertions(+), 37 deletions(-) diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h index b72a3fcc7c..a1d61de50a 100644 --- a/source/api_c/include/c_api.h +++ b/source/api_c/include/c_api.h @@ -1131,7 +1131,7 @@ void DP_DeepSpinModelDeviComputeNListf2(DP_DeepSpinModelDevi* dp, // Deep Base Model methods /** - * @brief Get the type map of a DP. + * @brief Get the cutoff of a DP. * @param[in] dpbase The DP to use. * @return The cutoff radius. */ @@ -1242,6 +1242,232 @@ int DP_DeepBaseModelDeviGetNumbTypesSpin(DP_DeepBaseModelDevi* dpbase); */ const char* DP_DeepBaseModelDeviCheckOK(DP_DeepBaseModelDevi* dpbase); +// DeepPot methods for c_api +/** + * @brief Get the cutoff of a DP. + * @param[in] dp The DP to use. + * @return The cutoff radius. + */ +double DP_DeepPotGetCutoff(DP_DeepPot* dp); + +/** + * @brief Get the number of types of a DP. + * @param[in] dp The DP to use. + * @return The number of types of the DP. + */ +int DP_DeepPotGetNumbTypes(DP_DeepPot* dp); + +/** + * @brief Get the number of types with spin of a DP. + * @param[in] dp The DP to use. + * @return The number of types with spin of the DP. + */ +int DP_DeepPotGetNumbTypesSpin(DP_DeepPot* dp); + +/** + * @brief Get the dimension of frame parameters of a DP. + * @param[in] dp The DP to use. + * @return The dimension of frame parameters of the DP. + */ +int DP_DeepPotGetDimFParam(DP_DeepPot* dp); + +/** + * @brief Get the dimension of atomic parameters of a DP. + * @param[in] dp The DP to use. + * @return The dimension of atomic parameters of the DP. + */ +int DP_DeepPotGetDimAParam(DP_DeepPot* dp); + +/** + * @brief Check whether the atomic dimension of atomic parameters is nall + * instead of nloc. + * + * @param[in] dp The DP to use. + * @return true the atomic dimension of atomic parameters is nall + * @return false the atomic dimension of atomic parameters is nloc + */ +bool DP_DeepPotIsAParamNAll(DP_DeepPot* dp); + +/** + * @brief Get the type map of a DP. + * @param[in] dp The DP to use. + * @return The type map of the DP. + */ +const char* DP_DeepPotGetTypeMap(DP_DeepPot* dp); + +/** + * @brief Check if there is any exceptions throw. + * + * @param dp The DP to use. + * @return const char* error message. + */ +const char* DP_DeepPotCheckOK(DP_DeepPot* dp); + +/** + * @brief Get the dimension of frame parameters of a DP Model Deviation. + * @param[in] dp The DP Model Deviation to use. + * @return The dimension of frame parameters of the DP Model Deviation. + */ +int DP_DeepPotModelDeviGetDimFParam(DP_DeepPotModelDevi* dp); +/** + * @brief Get the dimension of atomic parameters of a DP Model Deviation. + * @param[in] dp The DP Model Deviation to use. + * @return The dimension of atomic parameters of the DP Model Deviation. + */ +int DP_DeepPotModelDeviGetDimAParam(DP_DeepPotModelDevi* dp); + +/** + * @brief Check whether the atomic dimension of atomic parameters is nall + * instead of nloc. + * + * @param[in] dp The DP Model Deviation to use. + * @return true the atomic dimension of atomic parameters is nall + * @return false the atomic dimension of atomic parameters is nloc + */ +bool DP_DeepPotModelDeviIsAParamNAll(DP_DeepPotModelDevi* dp); + +/** + * @brief Get the type map of a DP model deviation. + * @param[in] dp The DP model deviation to use. + * @return The cutoff radius. + */ +double DP_DeepPotModelDeviGetCutoff(DP_DeepPotModelDevi* dp); + +/** + * @brief Get the number of types of a DP model deviation. + * @param[in] dp The DP model deviation to use. + * @return The number of types of the DP model deviation. + */ +int DP_DeepPotModelDeviGetNumbTypes(DP_DeepPotModelDevi* dp); + +/** + * @brief Get the number of types with spin of a DP model deviation. + * @param[in] dp The DP model deviation to use. + * @return The number of types with spin of the DP model deviation. + */ +int DP_DeepPotModelDeviGetNumbTypesSpin(DP_DeepPotModelDevi* dp); + +/** + * @brief Check if there is any exceptions throw. + * + * @param dp The DP model deviation to use. + * @return const char* error message. + */ +const char* DP_DeepPotModelDeviCheckOK(DP_DeepPotModelDevi* dp); + +// DeepSpin methods for c_api +/** + * @brief Get the cutoff of a DP. + * @param[in] dp The DP to use. + * @return The cutoff radius. + */ +double DP_DeepSpinGetCutoff(DP_DeepSpin* dp); + +/** + * @brief Get the number of types of a DP. + * @param[in] dp The DP to use. + * @return The number of types of the DP. + */ +int DP_DeepSpinGetNumbTypes(DP_DeepSpin* dp); + +/** + * @brief Get the number of types with spin of a DP. + * @param[in] dp The DP to use. + * @return The number of types with spin of the DP. + */ +int DP_DeepSpinGetNumbTypesSpin(DP_DeepSpin* dp); + +/** + * @brief Get the dimension of frame parameters of a DP. + * @param[in] dp The DP to use. + * @return The dimension of frame parameters of the DP. + */ +int DP_DeepSpinGetDimFParam(DP_DeepSpin* dp); + +/** + * @brief Get the dimension of atomic parameters of a DP. + * @param[in] dp The DP to use. + * @return The dimension of atomic parameters of the DP. + */ +int DP_DeepSpinGetDimAParam(DP_DeepSpin* dp); + +/** + * @brief Check whether the atomic dimension of atomic parameters is nall + * instead of nloc. + * + * @param[in] dp The DP to use. + * @return true the atomic dimension of atomic parameters is nall + * @return false the atomic dimension of atomic parameters is nloc + */ +bool DP_DeepSpinIsAParamNAll(DP_DeepSpin* dp); + +/** + * @brief Get the type map of a DP. + * @param[in] dp The DP to use. + * @return The type map of the DP. + */ +const char* DP_DeepSpinGetTypeMap(DP_DeepSpin* dp); + +/** + * @brief Check if there is any exceptions throw. + * + * @param dp The DP to use. + * @return const char* error message. + */ +const char* DP_DeepSpinCheckOK(DP_DeepSpin* dp); + +/** + * @brief Get the dimension of frame parameters of a DP Model Deviation. + * @param[in] dp The DP Model Deviation to use. + * @return The dimension of frame parameters of the DP Model Deviation. + */ +int DP_DeepSpinModelDeviGetDimFParam(DP_DeepSpinModelDevi* dp); +/** + * @brief Get the dimension of atomic parameters of a DP Model Deviation. + * @param[in] dp The DP Model Deviation to use. + * @return The dimension of atomic parameters of the DP Model Deviation. + */ +int DP_DeepSpinModelDeviGetDimAParam(DP_DeepSpinModelDevi* dp); + +/** + * @brief Check whether the atomic dimension of atomic parameters is nall + * instead of nloc. + * + * @param[in] dp The DP Model Deviation to use. + * @return true the atomic dimension of atomic parameters is nall + * @return false the atomic dimension of atomic parameters is nloc + */ +bool DP_DeepSpinModelDeviIsAParamNAll(DP_DeepSpinModelDevi* dp); + +/** + * @brief Get the type map of a DP model deviation. + * @param[in] dp The DP model deviation to use. + * @return The cutoff radius. + */ +double DP_DeepSpinModelDeviGetCutoff(DP_DeepSpinModelDevi* dp); + +/** + * @brief Get the number of types of a DP model deviation. + * @param[in] dp The DP model deviation to use. + * @return The number of types of the DP model deviation. + */ +int DP_DeepSpinModelDeviGetNumbTypes(DP_DeepSpinModelDevi* dp); + +/** + * @brief Get the number of types with spin of a DP model deviation. + * @param[in] dp The DP model deviation to use. + * @return The number of types with spin of the DP model deviation. + */ +int DP_DeepSpinModelDeviGetNumbTypesSpin(DP_DeepSpinModelDevi* dp); + +/** + * @brief Check if there is any exceptions throw. + * + * @param dp The DP model deviation to use. + * @return const char* error message. + */ +const char* DP_DeepSpinModelDeviCheckOK(DP_DeepSpinModelDevi* dp); + /** * @brief The deep tensor. **/ diff --git a/source/api_c/src/c_api.cc b/source/api_c/src/c_api.cc index e0bb82841d..e42fa16e93 100644 --- a/source/api_c/src/c_api.cc +++ b/source/api_c/src/c_api.cc @@ -1638,41 +1638,6 @@ void DP_DeepPotComputeMixedTypef(DP_DeepPot* dp, virial, atomic_energy, atomic_virial); } -// base model methods -const char* DP_DeepBaseModelGetTypeMap(DP_DeepBaseModel* dpbase) { - std::string type_map; - dpbase->dpbase.get_type_map(type_map); - return string_to_char(type_map); -} - -double DP_DeepBaseModelGetCutoff(DP_DeepBaseModel* dpbase) { - return dpbase->dpbase.cutoff(); -} - -int DP_DeepBaseModelGetNumbTypes(DP_DeepBaseModel* dpbase) { - return dpbase->dpbase.numb_types(); -} - -int DP_DeepBaseModelGetNumbTypesSpin(DP_DeepBaseModel* dpbase) { - return dpbase->dpbase.numb_types_spin(); -} - -int DP_DeepBaseModelGetDimFParam(DP_DeepBaseModel* dpbase) { - return dpbase->dfparam; -} - -int DP_DeepBaseModelGetDimAParam(DP_DeepBaseModel* dpbase) { - return dpbase->daparam; -} - -bool DP_DeepBaseModelIsAParamNAll(DP_DeepBaseModel* dpbase) { - return dpbase->aparam_nall; -} - -const char* DP_DeepBaseModelCheckOK(DP_DeepBaseModel* dpbase) { - return string_to_char(dpbase->exception); -} - void DP_DeepPotModelDeviCompute(DP_DeepPotModelDevi* dp, const int natoms, const double* coord, @@ -1903,7 +1868,41 @@ void DP_DeepSpinModelDeviComputeNListf2(DP_DeepSpinModelDevi* dp, aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); } -// base model +// base model methods +const char* DP_DeepBaseModelGetTypeMap(DP_DeepBaseModel* dpbase) { + std::string type_map; + dpbase->dpbase.get_type_map(type_map); + return string_to_char(type_map); +} + +double DP_DeepBaseModelGetCutoff(DP_DeepBaseModel* dpbase) { + return dpbase->dpbase.cutoff(); +} + +int DP_DeepBaseModelGetNumbTypes(DP_DeepBaseModel* dpbase) { + return dpbase->dpbase.numb_types(); +} + +int DP_DeepBaseModelGetNumbTypesSpin(DP_DeepBaseModel* dpbase) { + return dpbase->dpbase.numb_types_spin(); +} + +int DP_DeepBaseModelGetDimFParam(DP_DeepBaseModel* dpbase) { + return dpbase->dfparam; +} + +int DP_DeepBaseModelGetDimAParam(DP_DeepBaseModel* dpbase) { + return dpbase->daparam; +} + +bool DP_DeepBaseModelIsAParamNAll(DP_DeepBaseModel* dpbase) { + return dpbase->aparam_nall; +} + +const char* DP_DeepBaseModelCheckOK(DP_DeepBaseModel* dpbase) { + return string_to_char(dpbase->exception); +} + double DP_DeepBaseModelDeviGetCutoff(DP_DeepBaseModelDevi* dpbase) { return dpbase->dpbase.cutoff(); } @@ -1932,6 +1931,138 @@ const char* DP_DeepBaseModelDeviCheckOK(DP_DeepBaseModelDevi* dpbase) { return string_to_char(dpbase->exception); } +// DeepPot methods +const char* DP_DeepPotGetTypeMap(DP_DeepPot* dp) { + return DP_DeepBaseModelGetTypeMap(static_cast(dp)); +} + +double DP_DeepPotGetCutoff(DP_DeepPot* dp) { + return DP_DeepBaseModelGetCutoff(static_cast(dp)); +} + +int DP_DeepPotGetNumbTypes(DP_DeepPot* dp) { + return DP_DeepBaseModelGetNumbTypes(static_cast(dp)); +} + +int DP_DeepPotGetNumbTypesSpin(DP_DeepPot* dp) { + return DP_DeepBaseModelGetNumbTypesSpin(static_cast(dp)); +} + +int DP_DeepPotGetDimFParam(DP_DeepPot* dp) { + return DP_DeepBaseModelGetDimFParam(static_cast(dp)); +} + +int DP_DeepPotGetDimAParam(DP_DeepPot* dp) { + return DP_DeepBaseModelGetDimAParam(static_cast(dp)); +} + +bool DP_DeepPotIsAParamNAll(DP_DeepPot* dp) { + return DP_DeepBaseModelIsAParamNAll(static_cast(dp)); +} + +const char* DP_DeepPotCheckOK(DP_DeepPot* dp) { + return DP_DeepBaseModelCheckOK(static_cast(dp)); +} + +double DP_DeepPotModelDeviGetCutoff(DP_DeepPotModelDevi* dp) { + return DP_DeepBaseModelDeviGetCutoff(static_cast(dp)); +} + +int DP_DeepPotModelDeviGetNumbTypes(DP_DeepPotModelDevi* dp) { + return DP_DeepBaseModelDeviGetNumbTypes( + static_cast(dp)); +} + +int DP_DeepPotModelDeviGetNumbTypesSpin(DP_DeepPotModelDevi* dp) { + return DP_DeepBaseModelDeviGetNumbTypesSpin( + static_cast(dp)); +} + +int DP_DeepPotModelDeviGetDimFParam(DP_DeepPotModelDevi* dp) { + return DP_DeepBaseModelDeviGetDimFParam( + static_cast(dp)); +} + +int DP_DeepPotModelDeviGetDimAParam(DP_DeepPotModelDevi* dp) { + return DP_DeepBaseModelDeviGetDimAParam( + static_cast(dp)); +} + +bool DP_DeepPotModelDeviIsAParamNAll(DP_DeepPotModelDevi* dp) { + return DP_DeepBaseModelDeviIsAParamNAll( + static_cast(dp)); +} + +const char* DP_DeepPotModelDeviCheckOK(DP_DeepPotModelDevi* dp) { + return DP_DeepBaseModelDeviCheckOK(static_cast(dp)); +} + +// DeepSpin methods +const char* DP_DeepSpinGetTypeMap(DP_DeepSpin* dp) { + return DP_DeepBaseModelGetTypeMap(static_cast(dp)); +} + +double DP_DeepSpinGetCutoff(DP_DeepSpin* dp) { + return DP_DeepBaseModelGetCutoff(static_cast(dp)); +} + +int DP_DeepSpinGetNumbTypes(DP_DeepSpin* dp) { + return DP_DeepBaseModelGetNumbTypes(static_cast(dp)); +} + +int DP_DeepSpinGetNumbTypesSpin(DP_DeepSpin* dp) { + return DP_DeepBaseModelGetNumbTypesSpin(static_cast(dp)); +} + +int DP_DeepSpinGetDimFParam(DP_DeepSpin* dp) { + return DP_DeepBaseModelGetDimFParam(static_cast(dp)); +} + +int DP_DeepSpinGetDimAParam(DP_DeepSpin* dp) { + return DP_DeepBaseModelGetDimAParam(static_cast(dp)); +} + +bool DP_DeepSpinIsAParamNAll(DP_DeepSpin* dp) { + return DP_DeepBaseModelIsAParamNAll(static_cast(dp)); +} + +const char* DP_DeepSpinCheckOK(DP_DeepSpin* dp) { + return DP_DeepBaseModelCheckOK(static_cast(dp)); +} + +double DP_DeepSpinModelDeviGetCutoff(DP_DeepSpinModelDevi* dp) { + return DP_DeepBaseModelDeviGetCutoff(static_cast(dp)); +} + +int DP_DeepSpinModelDeviGetNumbTypes(DP_DeepSpinModelDevi* dp) { + return DP_DeepBaseModelDeviGetNumbTypes( + static_cast(dp)); +} + +int DP_DeepSpinModelDeviGetNumbTypesSpin(DP_DeepSpinModelDevi* dp) { + return DP_DeepBaseModelDeviGetNumbTypesSpin( + static_cast(dp)); +} + +int DP_DeepSpinModelDeviGetDimFParam(DP_DeepSpinModelDevi* dp) { + return DP_DeepBaseModelDeviGetDimFParam( + static_cast(dp)); +} + +int DP_DeepSpinModelDeviGetDimAParam(DP_DeepSpinModelDevi* dp) { + return DP_DeepBaseModelDeviGetDimAParam( + static_cast(dp)); +} + +bool DP_DeepSpinModelDeviIsAParamNAll(DP_DeepSpinModelDevi* dp) { + return DP_DeepBaseModelDeviIsAParamNAll( + static_cast(dp)); +} + +const char* DP_DeepSpinModelDeviCheckOK(DP_DeepSpinModelDevi* dp) { + return DP_DeepBaseModelDeviCheckOK(static_cast(dp)); +} + void DP_DeepTensorComputeTensor(DP_DeepTensor* dt, const int natoms, const double* coord, From af09efd7580fc80d863fcf8a4e89d6b0e9603eec Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Wed, 6 Nov 2024 12:10:14 +0000 Subject: [PATCH 48/94] rename base to backend --- source/api_cc/include/DeepBaseModel.h | 14 +++++++------- source/api_cc/include/DeepPot.h | 14 +++++++------- source/api_cc/include/DeepPotPT.h | 2 +- source/api_cc/include/DeepPotTF.h | 2 +- source/api_cc/include/DeepSpin.h | 14 +++++++------- source/api_cc/include/DeepSpinPT.h | 2 +- source/api_cc/include/DeepSpinTF.h | 2 +- 7 files changed, 25 insertions(+), 25 deletions(-) diff --git a/source/api_cc/include/DeepBaseModel.h b/source/api_cc/include/DeepBaseModel.h index 18bc7091f5..68e2c8069b 100644 --- a/source/api_cc/include/DeepBaseModel.h +++ b/source/api_cc/include/DeepBaseModel.h @@ -10,13 +10,13 @@ namespace deepmd { /** * @brief Deep Potential Base Model. **/ -class DeepBaseModelBase { +class DeepBaseModelBackend { public: /** * @brief DP constructor without initialization. **/ - DeepBaseModelBase() {}; - virtual ~DeepBaseModelBase() {}; + DeepBaseModelBackend() {}; + virtual ~DeepBaseModelBackend() {}; /** * @brief DP constructor with initialization. * @param[in] model The name of the frozen model file. @@ -24,9 +24,9 @@ class DeepBaseModelBase { * @param[in] file_content The content of the model file. If it is not empty, *DP will read from the string instead of the file. **/ - DeepBaseModelBase(const std::string& model, - const int& gpu_rank = 0, - const std::string& file_content = ""); + DeepBaseModelBackend(const std::string& model, + const int& gpu_rank = 0, + const std::string& file_content = ""); /** * @brief Initialize the DP. * @param[in] model The name of the frozen model file. @@ -144,7 +144,7 @@ class DeepBaseModel { protected: bool inited; - std::shared_ptr dpbase; + std::shared_ptr dpbase; }; class DeepBaseModelDevi { diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h index a74923fb31..06423d38c8 100644 --- a/source/api_cc/include/DeepPot.h +++ b/source/api_cc/include/DeepPot.h @@ -11,13 +11,13 @@ namespace deepmd { /** * @brief Deep Potential. **/ -class DeepPotBase : public DeepBaseModelBase { +class DeepPotBackend : public DeepBaseModelBackend { public: /** * @brief DP constructor without initialization. **/ - DeepPotBase() {}; - virtual ~DeepPotBase() {}; + DeepPotBackend() {}; + virtual ~DeepPotBackend() {}; /** * @brief DP constructor with initialization. * @param[in] model The name of the frozen model file. @@ -25,9 +25,9 @@ class DeepPotBase : public DeepBaseModelBase { * @param[in] file_content The content of the model file. If it is not empty, *DP will read from the string instead of the file. **/ - DeepPotBase(const std::string& model, - const int& gpu_rank = 0, - const std::string& file_content = ""); + DeepPotBackend(const std::string& model, + const int& gpu_rank = 0, + const std::string& file_content = ""); /** * @brief Initialize the DP. * @param[in] model The name of the frozen model file. @@ -523,7 +523,7 @@ class DeepPot : public DeepBaseModel { const std::vector& aparam = std::vector()); /** @} */ protected: - std::shared_ptr dp; + std::shared_ptr dp; }; class DeepPotModelDevi : public DeepBaseModelDevi { diff --git a/source/api_cc/include/DeepPotPT.h b/source/api_cc/include/DeepPotPT.h index 9683813093..f440b15a1b 100644 --- a/source/api_cc/include/DeepPotPT.h +++ b/source/api_cc/include/DeepPotPT.h @@ -10,7 +10,7 @@ namespace deepmd { /** * @brief PyTorch implementation for Deep Potential. **/ -class DeepPotPT : public DeepPotBase { +class DeepPotPT : public DeepPotBackend { public: /** * @brief DP constructor without initialization. diff --git a/source/api_cc/include/DeepPotTF.h b/source/api_cc/include/DeepPotTF.h index f020e8c92a..a36ae10495 100644 --- a/source/api_cc/include/DeepPotTF.h +++ b/source/api_cc/include/DeepPotTF.h @@ -10,7 +10,7 @@ namespace deepmd { /** * @brief TensorFlow implementation for Deep Potential. **/ -class DeepPotTF : public DeepPotBase { +class DeepPotTF : public DeepPotBackend { public: /** * @brief DP constructor without initialization. diff --git a/source/api_cc/include/DeepSpin.h b/source/api_cc/include/DeepSpin.h index 9ebe6604e6..8b1e896e73 100644 --- a/source/api_cc/include/DeepSpin.h +++ b/source/api_cc/include/DeepSpin.h @@ -11,13 +11,13 @@ namespace deepmd { /** * @brief Deep Potential. **/ -class DeepSpinBase : public DeepBaseModelBase { +class DeepSpinBackend : public DeepBaseModelBackend { public: /** * @brief DP constructor without initialization. **/ - DeepSpinBase() {}; - virtual ~DeepSpinBase() {}; + DeepSpinBackend() {}; + virtual ~DeepSpinBackend() {}; /** * @brief DP constructor with initialization. * @param[in] model The name of the frozen model file. @@ -25,9 +25,9 @@ class DeepSpinBase : public DeepBaseModelBase { * @param[in] file_content The content of the model file. If it is not empty, *DP will read from the string instead of the file. **/ - DeepSpinBase(const std::string& model, - const int& gpu_rank = 0, - const std::string& file_content = ""); + DeepSpinBackend(const std::string& model, + const int& gpu_rank = 0, + const std::string& file_content = ""); /** * @brief Initialize the DP. * @param[in] model The name of the frozen model file. @@ -415,7 +415,7 @@ class DeepSpin : public DeepBaseModel { const std::vector& aparam = std::vector()); /** @} */ protected: - std::shared_ptr dp; + std::shared_ptr dp; }; class DeepSpinModelDevi : public DeepBaseModelDevi { diff --git a/source/api_cc/include/DeepSpinPT.h b/source/api_cc/include/DeepSpinPT.h index 20a1e7303f..643557eb07 100644 --- a/source/api_cc/include/DeepSpinPT.h +++ b/source/api_cc/include/DeepSpinPT.h @@ -10,7 +10,7 @@ namespace deepmd { /** * @brief PyTorch implementation for Deep Potential. **/ -class DeepSpinPT : public DeepSpinBase { +class DeepSpinPT : public DeepSpinBackend { public: /** * @brief DP constructor without initialization. diff --git a/source/api_cc/include/DeepSpinTF.h b/source/api_cc/include/DeepSpinTF.h index 6c8da772c6..444f88187a 100644 --- a/source/api_cc/include/DeepSpinTF.h +++ b/source/api_cc/include/DeepSpinTF.h @@ -10,7 +10,7 @@ namespace deepmd { /** * @brief TensorFlow implementation for Deep Potential. **/ -class DeepSpinTF : public DeepSpinBase { +class DeepSpinTF : public DeepSpinBackend { public: /** * @brief DP constructor without initialization. From a532c33b368146cacdf29fabd27b81cc8c510492 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Wed, 6 Nov 2024 22:42:30 +0000 Subject: [PATCH 49/94] rename model filename in lammps tests Signed-off-by: Jinzhe Zeng --- source/lmp/tests/test_lammps_spin.py | 4 ++-- source/lmp/tests/test_lammps_spin_pt.py | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/source/lmp/tests/test_lammps_spin.py b/source/lmp/tests/test_lammps_spin.py index 31f5b41c98..aff80c52f6 100644 --- a/source/lmp/tests/test_lammps_spin.py +++ b/source/lmp/tests/test_lammps_spin.py @@ -24,8 +24,8 @@ pbtxt_file2 = ( Path(__file__).parent.parent.parent / "tests" / "infer" / "deepspin_nlist-2.pbtxt" ) -pb_file = Path(__file__).parent / "graph.pb" -pb_file2 = Path(__file__).parent / "graph2.pb" +pb_file = Path(__file__).parent / "deepspin_nlist.pb" +pb_file2 = Path(__file__).parent / "deepspin_nlist-2.pb" system_file = Path(__file__).parent.parent.parent / "tests" data_file = Path(__file__).parent / "data.lmp" data_file_si = Path(__file__).parent / "data.si" diff --git a/source/lmp/tests/test_lammps_spin_pt.py b/source/lmp/tests/test_lammps_spin_pt.py index e215358d59..dad99ddec8 100644 --- a/source/lmp/tests/test_lammps_spin_pt.py +++ b/source/lmp/tests/test_lammps_spin_pt.py @@ -24,7 +24,7 @@ pb_file = ( Path(__file__).parent.parent.parent / "tests" / "infer" / "deeppot_dpa_spin.pth" ) -pb_file2 = Path(__file__).parent / "graph2.pb" +pb_file2 = Path(__file__).parent / "deepspin_nlist-2.pb" system_file = Path(__file__).parent.parent.parent / "tests" data_file = Path(__file__).parent / "data.lmp" data_file_si = Path(__file__).parent / "data.si" From 919654e233984ca3686178afcbcd5a1f34144839 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 15:19:29 +0800 Subject: [PATCH 50/94] add tf nlist nopbc UT for spin --- source/api_cc/include/DeepPotTF.h | 2 - source/api_cc/include/DeepSpinTF.h | 4 +- source/api_cc/src/DeepSpinTF.cc | 27 ++- source/api_cc/tests/test_deeppot_tf_spin.cc | 242 ++++++++++++++++++++ 4 files changed, 256 insertions(+), 19 deletions(-) diff --git a/source/api_cc/include/DeepPotTF.h b/source/api_cc/include/DeepPotTF.h index a36ae10495..b2e7b12487 100644 --- a/source/api_cc/include/DeepPotTF.h +++ b/source/api_cc/include/DeepPotTF.h @@ -306,8 +306,6 @@ class DeepPotTF : public DeepPotBackend { std::string model_version; int ntypes; int ntypes_spin; - std::vector virtual_len; - std::vector spin_norm; int extend_inum; std::vector extend_ilist; std::vector extend_numneigh; diff --git a/source/api_cc/include/DeepSpinTF.h b/source/api_cc/include/DeepSpinTF.h index 444f88187a..05f5ec7382 100644 --- a/source/api_cc/include/DeepSpinTF.h +++ b/source/api_cc/include/DeepSpinTF.h @@ -254,9 +254,7 @@ class DeepSpinTF : public DeepSpinBackend { const int nghost, const std::vector& spin, const int numb_types, - const int numb_types_spin, - const std::vector& virtual_len, - const std::vector& spin_norm); + const int numb_types_spin); template void extend_nlist(std::vector& extend_dcoord, diff --git a/source/api_cc/src/DeepSpinTF.cc b/source/api_cc/src/DeepSpinTF.cc index ea110ebbf7..416fc226ff 100644 --- a/source/api_cc/src/DeepSpinTF.cc +++ b/source/api_cc/src/DeepSpinTF.cc @@ -735,15 +735,11 @@ void DeepSpinTF::compute(ENERGYVTYPE& dener, int nframes = nall > 0 ? (dcoord_.size() / nall / 3) : 1; int nloc = nall - nghost; - std::vector virtual_len; - std::vector spin_norm; std::vector extend_dcoord; - get_vector(virtual_len, "spin_attr/virtual_len"); - get_vector(spin_norm, "spin_attr/spin_norm"); extend(extend_inum, extend_ilist, extend_numneigh, extend_neigh, extend_firstneigh, extend_dcoord, extend_dtype, extend_nghost, new_idx_map, old_idx_map, lmp_list, dcoord_, datype_, nghost, dspin_, - ntypes, ntypes_spin, virtual_len, spin_norm); + ntypes, ntypes_spin); InputNlist extend_lmp_list(extend_inum, &extend_ilist[0], &extend_numneigh[0], &extend_firstneigh[0]); std::vector fparam; @@ -1008,15 +1004,22 @@ void DeepSpinTF::extend(int& extend_inum, const int nghost, const std::vector& spin, const int numb_types, - const int numb_types_spin, - const std::vector& virtual_len, - const std::vector& spin_norm) { + const int numb_types_spin) { extend_ilist.clear(); extend_numneigh.clear(); extend_neigh.clear(); extend_firstneigh.clear(); extend_dcoord.clear(); extend_atype.clear(); + if (dtype == tensorflow::DT_DOUBLE) { + get_vector(virtual_len, "spin_attr/virtual_len"); + get_vector(spin_norm, "spin_attr/spin_norm"); + } else { + std::vector virtual_len; + std::vector spin_norm; + get_vector(virtual_len, "spin_attr/virtual_len"); + get_vector(spin_norm, "spin_attr/spin_norm"); + } int nall = dcoord.size() / 3; int nloc = nall - nghost; @@ -1178,9 +1181,7 @@ template void DeepSpinTF::extend( const int nghost, const std::vector& spin, const int numb_types, - const int numb_types_spin, - const std::vector& virtual_len, - const std::vector& spin_norm); + const int numb_types_spin); template void DeepSpinTF::extend( int& extend_inum, @@ -1199,9 +1200,7 @@ template void DeepSpinTF::extend( const int nghost, const std::vector& spin, const int numb_types, - const int numb_types_spin, - const std::vector& virtual_len, - const std::vector& spin_norm); + const int numb_types_spin); template void DeepSpinTF::extend_nlist(std::vector& extend_dcoord, diff --git a/source/api_cc/tests/test_deeppot_tf_spin.cc b/source/api_cc/tests/test_deeppot_tf_spin.cc index 4c432af597..d03a9b0b57 100644 --- a/source/api_cc/tests/test_deeppot_tf_spin.cc +++ b/source/api_cc/tests/test_deeppot_tf_spin.cc @@ -36,6 +36,7 @@ class TestInferDeepSpin : public ::testing::Test { 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; int natoms; double expected_tot_e; + // std::vector expected_tot_v; deepmd::DeepSpin dp; @@ -49,10 +50,18 @@ class TestInferDeepSpin : public ::testing::Test { natoms = expected_e.size(); EXPECT_EQ(natoms * 3, expected_f.size()); EXPECT_EQ(natoms * 3, expected_fm.size()); + // EXPECT_EQ(natoms * 9, expected_v.size()); expected_tot_e = 0.; + // expected_tot_v.resize(9); + // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); for (int ii = 0; ii < natoms; ++ii) { expected_tot_e += expected_e[ii]; } + // for (int ii = 0; ii < natoms; ++ii) { + // for (int dd = 0; dd < 9; ++dd) { + // expected_tot_v[dd] += expected_v[ii * 9 + dd]; + // } + // } }; void TearDown() override { remove("deepspin_nlist.pb"); }; @@ -69,19 +78,26 @@ TYPED_TEST(TestInferDeepSpin, cpu_build_nlist) { std::vector& expected_e = this->expected_e; std::vector& expected_f = this->expected_f; std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; int& natoms = this->natoms; double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; deepmd::DeepSpin& dp = this->dp; double ener; std::vector force, force_mag, virial; dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); EXPECT_EQ(force.size(), natoms * 3); EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); for (int ii = 0; ii < natoms * 3; ++ii) { EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } } TYPED_TEST(TestInferDeepSpin, cpu_build_nlist_atomic) { @@ -93,22 +109,248 @@ TYPED_TEST(TestInferDeepSpin, cpu_build_nlist_atomic) { std::vector& expected_e = this->expected_e; std::vector& expected_f = this->expected_f; std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial, atom_ener, atom_vir; + dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, + atype, box); + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + // EXPECT_EQ(atom_ener.size(), natoms); + // EXPECT_EQ(atom_vir.size(), natoms * 9); + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } + for (int ii = 0; ii < natoms; ++ii) { + EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); + } + // for (int ii = 0; ii < natoms * 9; ++ii) { + // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); + // } +} + +template +class TestInferDeepSpinNopbc : public ::testing::Test { + protected: + std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + std::vector spin = {0., 0., 1.2737, 0., 0., 1.2737, + 0., 0., 0., 0., 0., 0.}; + std::vector atype = {0, 0, 1, 1}; + std::vector box = {100., 0., 0., 0., 100., 0., 0., 0., 100.}; + std::vector expected_e = {-7.313160384523243, -7.312173646552338, + -2.8984477845267067, + -2.8984477845267067}; + std::vector expected_f = { + 0.0277100137316238, -0.0116082489956803, -0.0211484273275705, + -0.0277100137316238, 0.0116082489956803, 0.0211484273275705, + 0.0097588349924651, 0.0091168063745397, -0.0133541952528469, + -0.0097588349924651, -0.0091168063745397, 0.0133541952528469}; + std::vector expected_fm = { + 0.0058990325687816, -0.0024712163463815, 0.0296682261295907, + -0.0060028470719556, 0.0025147062058193, 0.0321884178873188, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; + int natoms; + double expected_tot_e; + // std::vector expected_tot_v; + + deepmd::DeepSpin dp; + + void SetUp() override { + std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; + deepmd::convert_pbtxt_to_pb("../../tests/infer/deepspin_nlist.pbtxt", + "deepspin_nlist.pb"); + + dp.init("deepspin_nlist.pb"); + + natoms = expected_e.size(); + EXPECT_EQ(natoms * 3, expected_f.size()); + EXPECT_EQ(natoms * 3, expected_fm.size()); + // EXPECT_EQ(natoms * 9, expected_v.size()); + expected_tot_e = 0.; + // expected_tot_v.resize(9); + // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); + for (int ii = 0; ii < natoms; ++ii) { + expected_tot_e += expected_e[ii]; + } + // for (int ii = 0; ii < natoms; ++ii) { + // for (int dd = 0; dd < 9; ++dd) { + // expected_tot_v[dd] += expected_v[ii * 9 + dd]; + // } + // } + }; + + void TearDown() override { remove("deepspin_nlist.pb"); }; +}; + +TYPED_TEST_SUITE(TestInferDeepSpinNopbc, ValueTypes); + +TYPED_TEST(TestInferDeepSpinNopbc, cpu_build_nlist) { + using VALUETYPE = TypeParam; + const std::vector& coord = this->coord; + const std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial; + dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } +} + +TYPED_TEST(TestInferDeepSpinNopbc, cpu_build_nlist_atomic) { + using VALUETYPE = TypeParam; + const std::vector& coord = this->coord; + const std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; int& natoms = this->natoms; double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; deepmd::DeepSpin& dp = this->dp; double ener; std::vector force, force_mag, virial, atom_ener, atom_vir; dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, atype, box); + EXPECT_EQ(force.size(), natoms * 3); EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); // EXPECT_EQ(atom_ener.size(), natoms); + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + // EXPECT_EQ(atom_vir.size(), natoms * 9); + + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } + for (int ii = 0; ii < natoms; ++ii) { + EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); + } + // for (int ii = 0; ii < natoms * 9; ++ii) { + // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); + // } +} + +TYPED_TEST(TestInferDeepSpinNopbc, cpu_lmp_nlist) { + using VALUETYPE = TypeParam; + const std::vector& coord = this->coord; + const std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial; + + std::vector > nlist_data = {{1}, {0}, {3}, {2}}; + std::vector ilist(natoms), numneigh(natoms); + std::vector firstneigh(natoms); + deepmd::InputNlist inlist(natoms, &ilist[0], &numneigh[0], &firstneigh[0]); + convert_nlist(inlist, nlist_data); + dp.compute(ener, force, force_mag, virial, coord, spin, atype, box, 0, inlist, + 0); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } +} + +TYPED_TEST(TestInferDeepSpinNopbc, cpu_lmp_nlist_atomic) { + using VALUETYPE = TypeParam; + const std::vector& coord = this->coord; + const std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial, atom_ener, atom_vir; + + std::vector > nlist_data = {{1}, {0}, {3}, {2}}; + std::vector ilist(natoms), numneigh(natoms); + std::vector firstneigh(natoms); + deepmd::InputNlist inlist(natoms, &ilist[0], &numneigh[0], &firstneigh[0]); + convert_nlist(inlist, nlist_data); + dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, + atype, box, 0, inlist, 0); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + EXPECT_EQ(atom_ener.size(), natoms); + // EXPECT_EQ(atom_vir.size(), natoms * 9); + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); for (int ii = 0; ii < natoms * 3; ++ii) { EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } for (int ii = 0; ii < natoms; ++ii) { EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); } + // for (int ii = 0; ii < natoms * 9; ++ii) { + // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); + // } } From c30091b3d0e49a8978879668852bb25a3e59f630 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 15:22:07 +0800 Subject: [PATCH 51/94] add tf lmp nopbc UT for spin --- source/lmp/tests/test_lammps_spin_nopbc.py | 250 +++++++++++++++++++++ 1 file changed, 250 insertions(+) create mode 100644 source/lmp/tests/test_lammps_spin_nopbc.py diff --git a/source/lmp/tests/test_lammps_spin_nopbc.py b/source/lmp/tests/test_lammps_spin_nopbc.py new file mode 100644 index 0000000000..bdbd98f258 --- /dev/null +++ b/source/lmp/tests/test_lammps_spin_nopbc.py @@ -0,0 +1,250 @@ +# SPDX-License-Identifier: LGPL-3.0-or-later +import importlib +import os +import shutil +import subprocess as sp +import sys +import tempfile +from pathlib import ( + Path, +) + +import numpy as np +import pytest +from lammps import ( + PyLammps, +) +from write_lmp_data import ( + write_lmp_data_spin, +) + +pbtxt_file = ( + Path(__file__).parent.parent.parent / "tests" / "infer" / "deepspin_nlist.pbtxt" +) +pbtxt_file2 = ( + Path(__file__).parent.parent.parent / "tests" / "infer" / "deepspin_nlist-2.pbtxt" +) +pb_file = Path(__file__).parent / "deepspin_nlist.pb" +pb_file2 = Path(__file__).parent / "deepspin_nlist-2.pb" +system_file = Path(__file__).parent.parent.parent / "tests" +data_file = Path(__file__).parent / "data.lmp" +data_file_si = Path(__file__).parent / "data.si" +data_type_map_file = Path(__file__).parent / "data_type_map.lmp" +md_file = Path(__file__).parent / "md.out" + +expected_ae = np.array( + [-7.313160384523243, -7.312173646552338, -2.8984477845267067, -2.8984477845267067] +) +expected_e = np.sum(expected_ae) +expected_f = np.array( + [ + [0.0277100137316238, -0.0116082489956803, -0.0211484273275705], + [-0.0277100137316238, 0.0116082489956803, 0.0211484273275705], + [0.0097588349924651, 0.0091168063745397, -0.0133541952528469], + [-0.0097588349924651, -0.0091168063745397, 0.0133541952528469], + ] +) +expected_fm = np.array( + [ + [0.0058990325687816, -0.0024712163463815, 0.0296682261295907], + [-0.0060028470719556, 0.0025147062058193, 0.0321884178873188], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], + ] +) + +expected_f2 = np.array( + [ + [-0.0020912362538459, 0.0008760584306652, -0.0002029714364812], + [0.0020912362538459, -0.0008760584306652, 0.0002029714364812], + [0.0020348523962324, 0.0019009805280592, -0.0027845348580022], + [-0.0020348523962324, -0.0019009805280592, 0.0027845348580022], + ] +) + +expected_fm2 = np.array( + [ + [0.0020796789544968, -0.0008712168593162, 0.0269545489546998], + [-0.0031170434556743, 0.0013057884746744, 0.0295063550138163], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], + ] +) + +box = np.array([0, 100, 0, 100, 0, 100, 0, 0, 0]) +coord = np.array( + [ + [12.83, 2.56, 2.18], + [12.09, 2.87, 2.74], + [3.51, 2.51, 2.60], + [4.27, 3.22, 1.56], + ] +) +spin = np.array( + [ + [0, 0, 1.2737], + [0, 0, 1.2737], + [0, 0, 0], + [0, 0, 0], + ] +) +type_NiO = np.array([1, 1, 2, 2]) + +sp.check_output( + f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file.resolve()} -o {pb_file.resolve()}".split() +) +sp.check_output( + f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file2.resolve()} -o {pb_file2.resolve()}".split() +) + + +def setup_module(): + write_lmp_data_spin(box, coord, spin, type_NiO, data_file) + + +def teardown_module(): + os.remove(data_file) + + +def _lammps(data_file, units="metal") -> PyLammps: + lammps = PyLammps() + lammps.plugin("load libdeepmd_lmp.so") + lammps.units(units) + lammps.boundary("f f f") + lammps.atom_style("spin") + if units == "metal": + lammps.neighbor("2.0 bin") + else: + raise ValueError("units for spin should be metal") + lammps.neigh_modify("every 10 delay 0 check no") + lammps.read_data(data_file.resolve()) + if units == "metal": + lammps.mass("1 58") + lammps.mass("2 16") + else: + raise ValueError("units for spin should be metal") + if units == "metal": + lammps.timestep(0.0005) + else: + raise ValueError("units for spin should be metal") + lammps.fix("1 all nve") + return lammps + + +@pytest.fixture +def lammps(): + lmp = _lammps(data_file=data_file) + yield lmp + lmp.close() + + +def test_pair_deepmd(lammps): + lammps.pair_style(f"deepspin {pb_file.resolve()}") + lammps.pair_coeff("* *") + lammps.run(0) + assert lammps.eval("pe") == pytest.approx(expected_e) + for ii in range(4): + assert lammps.atoms[ii].force == pytest.approx( + expected_f[lammps.atoms[ii].id - 1] + ) + lammps.run(1) + + +def test_pair_deepmd_model_devi(lammps): + lammps.pair_style( + f"deepspin {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1" + ) + lammps.pair_coeff("* *") + lammps.run(0) + assert lammps.eval("pe") == pytest.approx(expected_e) + for ii in range(4): + assert lammps.atoms[ii].force == pytest.approx( + expected_f[lammps.atoms[ii].id - 1] + ) + # load model devi + md = np.loadtxt(md_file.resolve()) + expected_md_f = np.linalg.norm(np.std([expected_f, expected_f2], axis=0), axis=1) + expected_md_fm = np.linalg.norm(np.std([expected_fm, expected_fm2], axis=0), axis=1) + assert md[4] == pytest.approx(np.max(expected_md_f)) + assert md[5] == pytest.approx(np.min(expected_md_f)) + assert md[6] == pytest.approx(np.mean(expected_md_f)) + assert md[7] == pytest.approx(np.max(expected_md_fm)) + assert md[8] == pytest.approx(np.min(expected_md_fm)) + assert md[9] == pytest.approx(np.mean(expected_md_fm)) + + +def test_pair_deepmd_model_devi_atomic_relative(lammps): + relative = 1.0 + lammps.pair_style( + f"deepspin {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic relative {relative}" + ) + lammps.pair_coeff("* *") + lammps.run(0) + assert lammps.eval("pe") == pytest.approx(expected_e) + for ii in range(4): + assert lammps.atoms[ii].force == pytest.approx( + expected_f[lammps.atoms[ii].id - 1] + ) + # load model devi + md = np.loadtxt(md_file.resolve()) + norm = np.linalg.norm(np.mean([expected_f, expected_f2], axis=0), axis=1) + norm_spin = np.linalg.norm(np.mean([expected_fm, expected_fm2], axis=0), axis=1) + expected_md_f = np.linalg.norm(np.std([expected_f, expected_f2], axis=0), axis=1) + expected_md_f /= norm + relative + expected_md_fm = np.linalg.norm(np.std([expected_fm, expected_fm2], axis=0), axis=1) + expected_md_fm /= norm_spin + relative + assert md[4] == pytest.approx(np.max(expected_md_f)) + assert md[5] == pytest.approx(np.min(expected_md_f)) + assert md[6] == pytest.approx(np.mean(expected_md_f)) + assert md[7] == pytest.approx(np.max(expected_md_fm)) + assert md[8] == pytest.approx(np.min(expected_md_fm)) + assert md[9] == pytest.approx(np.mean(expected_md_fm)) + + +@pytest.mark.skipif( + shutil.which("mpirun") is None, reason="MPI is not installed on this system" +) +@pytest.mark.skipif( + importlib.util.find_spec("mpi4py") is None, reason="mpi4py is not installed" +) +@pytest.mark.parametrize( + ("balance_args",), + [(["--balance"],), ([],)], +) +def test_pair_deepmd_mpi(balance_args: list): + with tempfile.NamedTemporaryFile() as f: + sp.check_call( + [ + "mpirun", + "-n", + "2", + sys.executable, + Path(__file__).parent / "run_mpi_pair_deepmd_spin.py", + data_file, + pb_file, + pb_file2, + md_file, + f.name, + *balance_args, + "--nopbc", + ] + ) + arr = np.loadtxt(f.name, ndmin=1) + pe = arr[0] + + relative = 1.0 + assert pe == pytest.approx(expected_e) + # load model devi + md = np.loadtxt(md_file.resolve()) + norm = np.linalg.norm(np.mean([expected_f, expected_f2], axis=0), axis=1) + norm_spin = np.linalg.norm(np.mean([expected_fm, expected_fm2], axis=0), axis=1) + expected_md_f = np.linalg.norm(np.std([expected_f, expected_f2], axis=0), axis=1) + expected_md_f /= norm + relative + expected_md_fm = np.linalg.norm(np.std([expected_fm, expected_fm2], axis=0), axis=1) + expected_md_fm /= norm_spin + relative + assert md[4] == pytest.approx(np.max(expected_md_f)) + assert md[5] == pytest.approx(np.min(expected_md_f)) + assert md[6] == pytest.approx(np.mean(expected_md_f)) + assert md[7] == pytest.approx(np.max(expected_md_fm)) + assert md[8] == pytest.approx(np.min(expected_md_fm)) + assert md[9] == pytest.approx(np.mean(expected_md_fm)) From 10b163eca9a512cc108c2d72744fa16727dc7358 Mon Sep 17 00:00:00 2001 From: hztttt <940755193@qq.com> Date: Thu, 7 Nov 2024 12:38:37 +0800 Subject: [PATCH 52/94] fix torch lmp UT bug --- source/lmp/tests/write_lmp_data.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/source/lmp/tests/write_lmp_data.py b/source/lmp/tests/write_lmp_data.py index 2b64ccfbea..fd86c8d61a 100644 --- a/source/lmp/tests/write_lmp_data.py +++ b/source/lmp/tests/write_lmp_data.py @@ -75,8 +75,8 @@ def write_lmp_data_spin(box, coord, spin, type_list, file_name): natom = coord.shape[0] ntype = np.unique(type_list).shape[0] sp_norm = np.linalg.norm(spin, axis=1, keepdims=True) - sp_norm = np.where(sp_norm == 0, 1, sp_norm) - sp_unit = spin / sp_norm + sp_unit = spin / np.where(sp_norm == 0, 1, sp_norm) + sp_unit = np.where(sp_norm == 0, 1, sp_unit) with open(file_name, "w") as f: f.write(comment_lmp_data + "\n") f.write("%d atoms\n" % (natom)) From 0039aa41b187a23546469de1c5d9eea63d8e7ce7 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 08:42:06 +0000 Subject: [PATCH 53/94] fix nopbc spin test --- source/api_cc/src/DeepSpinPT.cc | 21 +- source/lmp/tests/test_lammps_spin_nopbc.py | 1 - source/lmp/tests/test_lammps_spin_nopbc_pt.py | 245 ++++++++++++++++++ 3 files changed, 254 insertions(+), 13 deletions(-) create mode 100644 source/lmp/tests/test_lammps_spin_nopbc_pt.py diff --git a/source/api_cc/src/DeepSpinPT.cc b/source/api_cc/src/DeepSpinPT.cc index 08e9a3023e..3ae0eb3bb7 100644 --- a/source/api_cc/src/DeepSpinPT.cc +++ b/source/api_cc/src/DeepSpinPT.cc @@ -179,7 +179,7 @@ void DeepSpinPT::compute(ENERGYVTYPE& ener, nlist_data.copy_from_nlist(lmp_list); nlist_data.shuffle_exclude_empty(fwd_map); nlist_data.padding(); - if (do_message_passing == 1 && nghost > 0) { + if (do_message_passing == 1) { int nswap = lmp_list.nswap; torch::Tensor sendproc_tensor = torch::from_blob(lmp_list.sendproc, {nswap}, int32_option); @@ -191,10 +191,13 @@ void DeepSpinPT::compute(ENERGYVTYPE& ener, torch::from_blob(lmp_list.recvnum, {nswap}, int32_option); torch::Tensor sendnum_tensor = torch::from_blob(lmp_list.sendnum, {nswap}, int32_option); - torch::Tensor communicator_tensor = torch::from_blob( - const_cast(lmp_list.world), {1}, torch::kInt64); - // torch::Tensor communicator_tensor = - // torch::tensor(lmp_list.world, int32_option); + torch::Tensor communicator_tensor; + if (lmp_list.world == 0) { + communicator_tensor = torch::empty({1}, torch::kInt64); + } else { + communicator_tensor = torch::from_blob( + const_cast(lmp_list.world), {1}, torch::kInt64); + } torch::Tensor nswap_tensor = torch::tensor(nswap, int32_option); int total_send = std::accumulate(lmp_list.sendnum, lmp_list.sendnum + nswap, 0); @@ -209,12 +212,6 @@ void DeepSpinPT::compute(ENERGYVTYPE& ener, comm_dict.insert("communicator", communicator_tensor); comm_dict.insert("has_spin", has_spin); } - if (do_message_passing == 1 && nghost == 0) { - // for the situation that no ghost atoms (e.g. serial nopbc) - // set the mapping arange(nloc) is enough - auto option = torch::TensorOptions().device(device).dtype(torch::kInt64); - mapping_tensor = at::arange(nloc_real, option).unsqueeze(0); - } } at::Tensor firstneigh = createNlistTensor2(nlist_data.jlist); firstneigh_tensor = firstneigh.to(torch::kInt64).to(device); @@ -237,7 +234,7 @@ void DeepSpinPT::compute(ENERGYVTYPE& ener, .to(device); } c10::Dict outputs = - (do_message_passing == 1 && nghost > 0) + (do_message_passing == 1) ? module .run_method("forward_lower", coord_wrapped_Tensor, atype_Tensor, spin_wrapped_Tensor, firstneigh_tensor, diff --git a/source/lmp/tests/test_lammps_spin_nopbc.py b/source/lmp/tests/test_lammps_spin_nopbc.py index bdbd98f258..e507a61add 100644 --- a/source/lmp/tests/test_lammps_spin_nopbc.py +++ b/source/lmp/tests/test_lammps_spin_nopbc.py @@ -108,7 +108,6 @@ def teardown_module(): def _lammps(data_file, units="metal") -> PyLammps: lammps = PyLammps() - lammps.plugin("load libdeepmd_lmp.so") lammps.units(units) lammps.boundary("f f f") lammps.atom_style("spin") diff --git a/source/lmp/tests/test_lammps_spin_nopbc_pt.py b/source/lmp/tests/test_lammps_spin_nopbc_pt.py new file mode 100644 index 0000000000..b34d2281a5 --- /dev/null +++ b/source/lmp/tests/test_lammps_spin_nopbc_pt.py @@ -0,0 +1,245 @@ +# SPDX-License-Identifier: LGPL-3.0-or-later +import importlib +import os +import shutil +import subprocess as sp +import sys +import tempfile +from pathlib import ( + Path, +) + +import numpy as np +import pytest +from lammps import ( + PyLammps, +) +from write_lmp_data import ( + write_lmp_data_spin, +) + +pbtxt_file2 = ( + Path(__file__).parent.parent.parent / "tests" / "infer" / "deepspin_nlist-2.pbtxt" +) +pb_file = ( + Path(__file__).parent.parent.parent / "tests" / "infer" / "deeppot_dpa_spin.pth" +) +pb_file2 = Path(__file__).parent / "deepspin_nlist-2.pb" +system_file = Path(__file__).parent.parent.parent / "tests" +data_file = Path(__file__).parent / "data.lmp" +data_file_si = Path(__file__).parent / "data.si" +data_type_map_file = Path(__file__).parent / "data_type_map.lmp" +md_file = Path(__file__).parent / "md.out" + +expected_ae = np.array( + [-5.452114789070532, -5.480146653237549, -5.196470063744647, -5.196470063744647] +) +expected_e = np.sum(expected_ae) +expected_f = np.array( + [ + [0.1005891161568464, -0.0421386837954357, -0.1035159238420185], + [-0.1005891161568464, 0.0421386837954357, 0.1035159238420185], + [-0.0874023630887424, -0.0816522076223778, 0.1196032337003844], + [0.0874023630887424, 0.0816522076223778, -0.1196032337003844], + ] +) +expected_fm = np.array( + [ + [0.0248296941890119, -0.0104016286467482, 0.0166496777995534], + [-0.0407454346265244, 0.0170690334246251, 0.0337262181162752], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], + ] +) + +expected_f2 = np.array( + [ + [-0.0020912362538459, 0.0008760584306652, -0.0002029714364812], + [0.0020912362538459, -0.0008760584306652, 0.0002029714364812], + [0.0020348523962324, 0.0019009805280592, -0.0027845348580022], + [-0.0020348523962324, -0.0019009805280592, 0.0027845348580022], + ] +) + +expected_fm2 = np.array( + [ + [0.0020796789544968, -0.0008712168593162, 0.0269545489546998], + [-0.0031170434556743, 0.0013057884746744, 0.0295063550138163], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], + [0.0000000000000000, 0.00000000000000000, 0.00000000000000000], + ] +) + +box = np.array([0, 100, 0, 100, 0, 100, 0, 0, 0]) +coord = np.array( + [ + [12.83, 2.56, 2.18], + [12.09, 2.87, 2.74], + [3.51, 2.51, 2.60], + [4.27, 3.22, 1.56], + ] +) +spin = np.array( + [ + [0, 0, 1.2737], + [0, 0, 1.2737], + [0, 0, 0], + [0, 0, 0], + ] +) +type_NiO = np.array([1, 1, 2, 2]) + + +sp.check_output( + f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file2.resolve()} -o {pb_file2.resolve()}".split() +) + + +def setup_module(): + write_lmp_data_spin(box, coord, spin, type_NiO, data_file) + + +def teardown_module(): + os.remove(data_file) + + +def _lammps(data_file, units="metal") -> PyLammps: + lammps = PyLammps() + lammps.units(units) + lammps.boundary("f f f") + lammps.atom_style("spin") + if units == "metal": + lammps.neighbor("2.0 bin") + else: + raise ValueError("units for spin should be metal") + lammps.neigh_modify("every 10 delay 0 check no") + lammps.read_data(data_file.resolve()) + if units == "metal": + lammps.mass("1 58") + lammps.mass("2 16") + else: + raise ValueError("units for spin should be metal") + if units == "metal": + lammps.timestep(0.0005) + else: + raise ValueError("units for spin should be metal") + lammps.fix("1 all nve") + return lammps + + +@pytest.fixture +def lammps(): + lmp = _lammps(data_file=data_file) + yield lmp + lmp.close() + + +def test_pair_deepmd(lammps): + lammps.pair_style(f"deepspin {pb_file.resolve()}") + lammps.pair_coeff("* *") + lammps.run(0) + assert lammps.eval("pe") == pytest.approx(expected_e) + for ii in range(4): + assert lammps.atoms[ii].force == pytest.approx( + expected_f[lammps.atoms[ii].id - 1] + ) + lammps.run(1) + + +def test_pair_deepmd_model_devi(lammps): + lammps.pair_style( + f"deepspin {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1" + ) + lammps.pair_coeff("* *") + lammps.run(0) + assert lammps.eval("pe") == pytest.approx(expected_e) + for ii in range(4): + assert lammps.atoms[ii].force == pytest.approx( + expected_f[lammps.atoms[ii].id - 1] + ) + # load model devi + md = np.loadtxt(md_file.resolve()) + expected_md_f = np.linalg.norm(np.std([expected_f, expected_f2], axis=0), axis=1) + expected_md_fm = np.linalg.norm(np.std([expected_fm, expected_fm2], axis=0), axis=1) + assert md[4] == pytest.approx(np.max(expected_md_f)) + assert md[5] == pytest.approx(np.min(expected_md_f)) + assert md[6] == pytest.approx(np.mean(expected_md_f)) + assert md[7] == pytest.approx(np.max(expected_md_fm)) + assert md[8] == pytest.approx(np.min(expected_md_fm)) + assert md[9] == pytest.approx(np.mean(expected_md_fm)) + + +def test_pair_deepmd_model_devi_atomic_relative(lammps): + relative = 1.0 + lammps.pair_style( + f"deepspin {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1 atomic relative {relative}" + ) + lammps.pair_coeff("* *") + lammps.run(0) + assert lammps.eval("pe") == pytest.approx(expected_e) + for ii in range(4): + assert lammps.atoms[ii].force == pytest.approx( + expected_f[lammps.atoms[ii].id - 1] + ) + # load model devi + md = np.loadtxt(md_file.resolve()) + norm = np.linalg.norm(np.mean([expected_f, expected_f2], axis=0), axis=1) + norm_spin = np.linalg.norm(np.mean([expected_fm, expected_fm2], axis=0), axis=1) + expected_md_f = np.linalg.norm(np.std([expected_f, expected_f2], axis=0), axis=1) + expected_md_f /= norm + relative + expected_md_fm = np.linalg.norm(np.std([expected_fm, expected_fm2], axis=0), axis=1) + expected_md_fm /= norm_spin + relative + assert md[4] == pytest.approx(np.max(expected_md_f)) + assert md[5] == pytest.approx(np.min(expected_md_f)) + assert md[6] == pytest.approx(np.mean(expected_md_f)) + assert md[7] == pytest.approx(np.max(expected_md_fm)) + assert md[8] == pytest.approx(np.min(expected_md_fm)) + assert md[9] == pytest.approx(np.mean(expected_md_fm)) + + +@pytest.mark.skipif( + shutil.which("mpirun") is None, reason="MPI is not installed on this system" +) +@pytest.mark.skipif( + importlib.util.find_spec("mpi4py") is None, reason="mpi4py is not installed" +) +@pytest.mark.parametrize( + ("balance_args",), + [(["--balance"],), ([],)], +) +def test_pair_deepmd_mpi(balance_args: list): + with tempfile.NamedTemporaryFile() as f: + sp.check_call( + [ + "mpirun", + "-n", + "2", + sys.executable, + Path(__file__).parent / "run_mpi_pair_deepmd_spin.py", + data_file, + pb_file, + pb_file2, + md_file, + f.name, + *balance_args, + ] + ) + arr = np.loadtxt(f.name, ndmin=1) + pe = arr[0] + + relative = 1.0 + assert pe == pytest.approx(expected_e) + # load model devi + md = np.loadtxt(md_file.resolve()) + norm = np.linalg.norm(np.mean([expected_f, expected_f2], axis=0), axis=1) + norm_spin = np.linalg.norm(np.mean([expected_fm, expected_fm2], axis=0), axis=1) + expected_md_f = np.linalg.norm(np.std([expected_f, expected_f2], axis=0), axis=1) + expected_md_f /= norm + relative + expected_md_fm = np.linalg.norm(np.std([expected_fm, expected_fm2], axis=0), axis=1) + expected_md_fm /= norm_spin + relative + assert md[4] == pytest.approx(np.max(expected_md_f)) + assert md[5] == pytest.approx(np.min(expected_md_f)) + assert md[6] == pytest.approx(np.mean(expected_md_f)) + assert md[7] == pytest.approx(np.max(expected_md_fm)) + assert md[8] == pytest.approx(np.min(expected_md_fm)) + assert md[9] == pytest.approx(np.mean(expected_md_fm)) From e572e376c93f1095d84552e4516048c1906fe3b5 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 16:51:07 +0800 Subject: [PATCH 54/94] Update c_api.h --- source/api_c/include/c_api.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h index a1d61de50a..5638126e80 100644 --- a/source/api_c/include/c_api.h +++ b/source/api_c/include/c_api.h @@ -10,9 +10,9 @@ extern "C" { /** @file */ /** C API version. Bumped whenever the API is changed. - * @since API version 23 + * @since API version 22 */ -#define DP_C_API_VERSION 23 +#define DP_C_API_VERSION 24 /** * @brief Neighbor list. From 01e77454327607fef682945682a6f69cc07aaee9 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 16:58:14 +0800 Subject: [PATCH 55/94] Update test_deeppot_a.cc --- source/api_c/tests/test_deeppot_a.cc | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/source/api_c/tests/test_deeppot_a.cc b/source/api_c/tests/test_deeppot_a.cc index e3a1f6aa66..92968024bf 100644 --- a/source/api_c/tests/test_deeppot_a.cc +++ b/source/api_c/tests/test_deeppot_a.cc @@ -168,22 +168,22 @@ TEST_F(TestInferDeepPotA, float_infer) { } TEST_F(TestInferDeepPotA, cutoff) { - double cutoff = DP_DeepBaseModelGetCutoff((DP_DeepBaseModel*)dp); + double cutoff = DP_DeepPotGetCutoff(dp); EXPECT_EQ(cutoff, 6.0); } TEST_F(TestInferDeepPotA, numb_types) { - int numb_types = DP_DeepBaseModelGetNumbTypes((DP_DeepBaseModel*)dp); + int numb_types = DP_DeepPotGetNumbTypes(dp); EXPECT_EQ(numb_types, 2); } TEST_F(TestInferDeepPotA, numb_types_spin) { - int numb_types_spin = DP_DeepBaseModelGetNumbTypesSpin((DP_DeepBaseModel*)dp); + int numb_types_spin = DP_DeepPotGetNumbTypesSpin(dp); EXPECT_EQ(numb_types_spin, 0); } TEST_F(TestInferDeepPotA, type_map) { - const char* type_map = DP_DeepBaseModelGetTypeMap((DP_DeepBaseModel*)dp); + const char* type_map = DP_DeepPotGetTypeMap((dp); char expected_type_map[] = "O H"; EXPECT_EQ(strcmp(type_map, expected_type_map), 0); DP_DeleteChar(type_map); From 3d1fce69cf068d0dd8e932e7f7d7249f7a65c248 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 16:59:28 +0800 Subject: [PATCH 56/94] Update test_deeppot_a.cc --- source/api_c/tests/test_deeppot_a.cc | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/api_c/tests/test_deeppot_a.cc b/source/api_c/tests/test_deeppot_a.cc index 92968024bf..b4a9a81f92 100644 --- a/source/api_c/tests/test_deeppot_a.cc +++ b/source/api_c/tests/test_deeppot_a.cc @@ -183,7 +183,7 @@ TEST_F(TestInferDeepPotA, numb_types_spin) { } TEST_F(TestInferDeepPotA, type_map) { - const char* type_map = DP_DeepPotGetTypeMap((dp); + const char* type_map = DP_DeepPotGetTypeMap(dp); char expected_type_map[] = "O H"; EXPECT_EQ(strcmp(type_map, expected_type_map), 0); DP_DeleteChar(type_map); From 960f71a33306f1764c765d230cffb69d715c11b7 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 17:36:14 +0800 Subject: [PATCH 57/94] fix error handle --- source/lmp/pair_deepmd.cpp | 18 +++++++++--------- source/lmp/pair_deepspin.cpp | 18 +++++++++--------- 2 files changed, 18 insertions(+), 18 deletions(-) diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index e1231f9ed6..46d88bfed5 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -501,9 +501,9 @@ void PairDeepMD::compute(int eflag, int vflag) { double **sp = atom->sp; double **fm = atom->fm; if (atom->sp_flag) { - std::cout << "Pair style 'deepmd' does not support spin atoms, please use " - "pair style 'deepspin' instead." - << std::endl; + throw std::runtime_error( + "Pair style 'deepmd' does not support spin atoms, please use pair " + "style 'deepspin' instead."); } vector dtype(nall); @@ -871,9 +871,9 @@ int PairDeepMD::pack_reverse_comm(int n, int first, double *buf) { m = 0; last = first + n; if (atom->sp_flag) { - std::cout << "Pair style 'deepmd' does not support spin atoms, please use " - "pair style 'deepspin' instead." - << std::endl; + throw std::runtime_error( + "Pair style 'deepmd' does not support spin atoms, please use pair " + "style 'deepspin' instead."); } else { for (i = first; i < last; i++) { for (int dd = 0; dd < numb_models; ++dd) { @@ -893,9 +893,9 @@ void PairDeepMD::unpack_reverse_comm(int n, int *list, double *buf) { m = 0; if (atom->sp_flag) { - std::cout << "Pair style 'deepmd' does not support spin atoms, please use " - "pair style 'deepspin' instead." - << std::endl; + throw std::runtime_error( + "Pair style 'deepmd' does not support spin atoms, please use pair " + "style 'deepspin' instead."); } else { for (i = 0; i < n; i++) { j = list[i]; diff --git a/source/lmp/pair_deepspin.cpp b/source/lmp/pair_deepspin.cpp index 83f65052ce..0af1da05c1 100644 --- a/source/lmp/pair_deepspin.cpp +++ b/source/lmp/pair_deepspin.cpp @@ -509,9 +509,9 @@ void PairDeepSpin::compute(int eflag, int vflag) { } } } else { - std::cout << "Pair style 'deepspin' only supports spin atoms, please use " - "pair style 'deepmd' instead." - << std::endl; + throw std::runtime_error( + "Pair style 'deepspin' only supports spin atoms, please use pair style " + "'deepmd' instead."); } vector dtype(nall); @@ -907,9 +907,9 @@ int PairDeepSpin::pack_reverse_comm(int n, int first, double *buf) { m = 0; last = first + n; if (!atom->sp_flag) { - std::cout << "Pair style 'deepspin' only supports spin atoms, please use " - "pair style 'deepmd' instead." - << std::endl; + throw std::runtime_error( + "Pair style 'deepspin' only supports spin atoms, please use pair style " + "'deepmd' instead."); } else { for (i = first; i < last; i++) { for (int dd = 0; dd < numb_models; ++dd) { @@ -932,9 +932,9 @@ void PairDeepSpin::unpack_reverse_comm(int n, int *list, double *buf) { m = 0; if (!atom->sp_flag) { - std::cout << "Pair style 'deepspin' only supports spin atoms, please use " - "pair style 'deepmd' instead." - << std::endl; + throw std::runtime_error( + "Pair style 'deepspin' only supports spin atoms, please use pair style " + "'deepmd' instead."); } else { for (i = 0; i < n; i++) { j = list[i]; From 4d71247cd9d616a38d757c350b8414747c39ca19 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 17:39:40 +0800 Subject: [PATCH 58/94] rm spin from pairdeepmd --- source/lmp/pair_deepmd.cpp | 32 +++++++++----------------------- source/lmp/pair_deepspin.cpp | 31 +++++++------------------------ 2 files changed, 16 insertions(+), 47 deletions(-) diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index 46d88bfed5..f428c62cd4 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -299,24 +299,15 @@ void PairDeepMD::settings(int narg, char **arg) { if (!is_restart) { fp.open(out_file); fp << scientific; - if (!atom->sp_flag) { - fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" - << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" - << setw(18 + 1) << "max_devi_f" << setw(18 + 1) << "min_devi_f" - << setw(18 + 1) << "avg_devi_f"; - if (out_each) { - // at this time, we don't know how many atoms - fp << setw(18 + 1) << "atm_devi_f(N)"; - } - fp << endl; - } else { - fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" - << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" - << setw(18 + 1) << "max_devi_fr" << setw(18 + 1) << "min_devi_fr" - << setw(18 + 1) << "avg_devi_fr" << setw(18 + 1) << "max_devi_fm" - << setw(18 + 1) << "min_devi_fm" << setw(18 + 1) << "avg_devi_fm" - << endl; + fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" + << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" + << setw(18 + 1) << "max_devi_f" << setw(18 + 1) << "min_devi_f" + << setw(18 + 1) << "avg_devi_f"; + if (out_each) { + // at this time, we don't know how many atoms + fp << setw(18 + 1) << "atm_devi_f(N)"; } + fp << endl; } else { fp.open(out_file, std::ofstream::out | std::ofstream::app); fp << scientific; @@ -368,12 +359,7 @@ void PairDeepMD::settings(int narg, char **arg) { } } - // comm_reverse = numb_models * 3; - if (atom->sp_flag) { - comm_reverse = numb_models * 3 * 2; - } else { - comm_reverse = numb_models * 3; - } + comm_reverse = numb_models * 3; all_force.resize(numb_models); } diff --git a/source/lmp/pair_deepspin.cpp b/source/lmp/pair_deepspin.cpp index 0af1da05c1..99eb546f2f 100644 --- a/source/lmp/pair_deepspin.cpp +++ b/source/lmp/pair_deepspin.cpp @@ -299,24 +299,12 @@ void PairDeepSpin::settings(int narg, char **arg) { if (!is_restart) { fp.open(out_file); fp << scientific; - if (!atom->sp_flag) { - fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" - << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" - << setw(18 + 1) << "max_devi_f" << setw(18 + 1) << "min_devi_f" - << setw(18 + 1) << "avg_devi_f"; - if (out_each) { - // at this time, we don't know how many atoms - fp << setw(18 + 1) << "atm_devi_f(N)"; - } - fp << endl; - } else { - fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" - << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" - << setw(18 + 1) << "max_devi_fr" << setw(18 + 1) << "min_devi_fr" - << setw(18 + 1) << "avg_devi_fr" << setw(18 + 1) << "max_devi_fm" - << setw(18 + 1) << "min_devi_fm" << setw(18 + 1) << "avg_devi_fm" - << endl; - } + fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" + << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" + << setw(18 + 1) << "max_devi_fr" << setw(18 + 1) << "min_devi_fr" + << setw(18 + 1) << "avg_devi_fr" << setw(18 + 1) << "max_devi_fm" + << setw(18 + 1) << "min_devi_fm" << setw(18 + 1) << "avg_devi_fm" + << endl; } else { fp.open(out_file, std::ofstream::out | std::ofstream::app); fp << scientific; @@ -368,12 +356,7 @@ void PairDeepSpin::settings(int narg, char **arg) { } } - // comm_reverse = numb_models * 3; - if (atom->sp_flag) { - comm_reverse = numb_models * 3 * 2; - } else { - comm_reverse = numb_models * 3; - } + comm_reverse = numb_models * 3 * 2; all_force.resize(numb_models); } From 41ad70815d7489b77e7036fa54cd25be8722d74f Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 17:44:44 +0800 Subject: [PATCH 59/94] make pair modification readable --- source/lmp/pair_deepmd.cpp | 1070 +++++++++++++++++----------------- source/lmp/pair_deepspin.cpp | 1036 ++++++++++++++++---------------- 2 files changed, 1053 insertions(+), 1053 deletions(-) diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index f428c62cd4..3351da2aca 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -94,530 +94,168 @@ PairDeepMD::~PairDeepMD() { // Ensure base class destructor is called } -static bool is_key(const string &input) { - vector keys; - keys.push_back("out_freq"); - keys.push_back("out_file"); - keys.push_back("fparam"); - keys.push_back("aparam"); - keys.push_back("fparam_from_compute"); - keys.push_back("aparam_from_compute"); - keys.push_back("ttm"); - keys.push_back("atomic"); - keys.push_back("relative"); - keys.push_back("relative_v"); - keys.push_back("virtual_len"); - keys.push_back("spin_norm"); +void PairDeepMD::compute(int eflag, int vflag) { + if (numb_models == 0) { + return; + } + // See + // https://docs.lammps.org/Developer_updating.html#use-ev-init-to-initialize-variables-derived-from-eflag-and-vflag + ev_init(eflag, vflag); + if (vflag_atom) { + error->all(FLERR, + "6-element atomic virial is not supported. Use compute " + "centroid/stress/atom command for 9-element atomic virial."); + } + bool do_ghost = true; + // dpa2 communication + commdata_ = (CommBrickDeepMD *)comm; + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int nghost = 0; + if (do_ghost) { + nghost = atom->nghost; + } + int nall = nlocal + nghost; + int newton_pair = force->newton_pair; - for (int ii = 0; ii < keys.size(); ++ii) { - if (input == keys[ii]) { - return true; - } + vector dspin(nall * 3, 0.); + vector dfm(nall * 3, 0.); + double **sp = atom->sp; + double **fm = atom->fm; + if (atom->sp_flag) { + throw std::runtime_error( + "Pair style 'deepmd' does not support spin atoms, please use pair " + "style 'deepspin' instead."); } - return false; -} -void PairDeepMD::settings(int narg, char **arg) { - if (narg <= 0) { - error->all(FLERR, "Illegal pair_style command"); + vector dtype(nall); + for (int ii = 0; ii < nall; ++ii) { + dtype[ii] = type_idx_map[type[ii] - 1]; } - vector models; - int iarg = 0; - while (iarg < narg) { - if (is_key(arg[iarg])) { - break; + double dener(0); + vector dforce(nall * 3); + vector dvirial(9, 0); + vector dcoord(nall * 3, 0.); + vector dbox(9, 0); + vector daparam; + + // get box + dbox[0] = domain->h[0] / dist_unit_cvt_factor; // xx + dbox[4] = domain->h[1] / dist_unit_cvt_factor; // yy + dbox[8] = domain->h[2] / dist_unit_cvt_factor; // zz + dbox[7] = domain->h[3] / dist_unit_cvt_factor; // zy + dbox[6] = domain->h[4] / dist_unit_cvt_factor; // zx + dbox[3] = domain->h[5] / dist_unit_cvt_factor; // yx + + // get coord + for (int ii = 0; ii < nall; ++ii) { + for (int dd = 0; dd < 3; ++dd) { + dcoord[ii * 3 + dd] = + (x[ii][dd] - domain->boxlo[dd]) / dist_unit_cvt_factor; } - iarg++; - } - for (int ii = 0; ii < iarg; ++ii) { - models.push_back(arg[ii]); } - numb_models = models.size(); - if (numb_models == 1) { - try { - deep_pot.init(arg[0], get_node_rank(), get_file_content(arg[0])); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } - cutoff = deep_pot.cutoff() * dist_unit_cvt_factor; - numb_types = deep_pot.numb_types(); - numb_types_spin = deep_pot.numb_types_spin(); - dim_fparam = deep_pot.dim_fparam(); - dim_aparam = deep_pot.dim_aparam(); - } else { - try { - deep_pot.init(arg[0], get_node_rank(), get_file_content(arg[0])); - deep_pot_model_devi.init(models, get_node_rank(), - get_file_content(models)); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); + + if (do_compute_aparam) { + make_aparam_from_compute(daparam); + } else if (aparam.size() > 0) { + // uniform aparam + make_uniform_aparam(daparam, aparam, nlocal); + } else if (do_ttm) { +#ifdef USE_TTM + if (dim_aparam > 0) { + make_ttm_aparam(daparam); + } else if (dim_fparam > 0) { + make_ttm_fparam(fparam); } - cutoff = deep_pot_model_devi.cutoff() * dist_unit_cvt_factor; - numb_types = deep_pot_model_devi.numb_types(); - numb_types_spin = deep_pot_model_devi.numb_types_spin(); - dim_fparam = deep_pot_model_devi.dim_fparam(); - dim_aparam = deep_pot_model_devi.dim_aparam(); - assert(cutoff == deep_pot.cutoff() * dist_unit_cvt_factor); - assert(numb_types == deep_pot.numb_types()); - assert(numb_types_spin == deep_pot.numb_types_spin()); - assert(dim_fparam == deep_pot.dim_fparam()); - assert(dim_aparam == deep_pot.dim_aparam()); +#endif } - out_freq = 100; - out_file = "model_devi.out"; - out_each = 0; - out_rel = 0; - eps = 0.; - fparam.clear(); - aparam.clear(); - while (iarg < narg) { - if (!is_key(arg[iarg])) { - error->all(FLERR, - "Illegal pair_style command\nwrong number of parameters\n"); + if (do_compute_fparam) { + make_fparam_from_compute(fparam); + } + + // int ago = numb_models > 1 ? 0 : neighbor->ago; + int ago = neighbor->ago; + if (numb_models > 1) { + if (multi_models_no_mod_devi && + (out_freq > 0 && update->ntimestep % out_freq == 0)) { + ago = 0; + } else if (multi_models_mod_devi && + (out_freq == 0 || update->ntimestep % out_freq != 0)) { + ago = 0; } - if (string(arg[iarg]) == string("out_freq")) { - if (iarg + 1 >= narg) { - error->all(FLERR, "Illegal out_freq, not provided"); - } - out_freq = atoi(arg[iarg + 1]); - iarg += 2; - } else if (string(arg[iarg]) == string("out_file")) { - if (iarg + 1 >= narg) { - error->all(FLERR, "Illegal out_file, not provided"); - } - out_file = string(arg[iarg + 1]); - iarg += 2; - } else if (string(arg[iarg]) == string("fparam")) { - for (int ii = 0; ii < dim_fparam; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - char tmp[1024]; - sprintf(tmp, "Illegal fparam, the dimension should be %d", - dim_fparam); - error->all(FLERR, tmp); + } + // compute + single_model = (numb_models == 1); + multi_models_no_mod_devi = + (numb_models > 1 && (out_freq == 0 || update->ntimestep % out_freq != 0)); + multi_models_mod_devi = + (numb_models > 1 && (out_freq > 0 && update->ntimestep % out_freq == 0)); + if (do_ghost) { + deepmd_compat::InputNlist lmp_list( + list->inum, list->ilist, list->numneigh, list->firstneigh, + commdata_->nswap, commdata_->sendnum, commdata_->recvnum, + commdata_->firstrecv, commdata_->sendlist, commdata_->sendproc, + commdata_->recvproc, &world); + deepmd_compat::InputNlist extend_lmp_list; + if (single_model || multi_models_no_mod_devi) { + // cvflag_atom is the right flag for the cvatom matrix + if (!(eflag_atom || cvflag_atom)) { + try { + deep_pot.compute(dener, dforce, dvirial, dcoord, dtype, dbox, nghost, + lmp_list, ago, fparam, daparam); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); } - fparam.push_back(atof(arg[iarg + 1 + ii])); } - iarg += 1 + dim_fparam; - } else if (string(arg[iarg]) == string("aparam")) { - for (int ii = 0; ii < dim_aparam; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - char tmp[1024]; - sprintf(tmp, "Illegal aparam, the dimension should be %d", - dim_aparam); - error->all(FLERR, tmp); + // do atomic energy and virial + else { + vector deatom(nall * 1, 0); + vector dvatom(nall * 9, 0); + try { + deep_pot.compute(dener, dforce, dvirial, deatom, dvatom, dcoord, + dtype, dbox, nghost, lmp_list, ago, fparam, daparam); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); } - aparam.push_back(atof(arg[iarg + 1 + ii])); - } - iarg += 1 + dim_aparam; - } else if (string(arg[iarg]) == string("ttm")) { -#ifdef USE_TTM - for (int ii = 0; ii < 1; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - error->all(FLERR, "invalid ttm key: should be ttm ttm_fix_id(str)"); - } - } - do_ttm = true; - ttm_fix_id = arg[iarg + 1]; - iarg += 1 + 1; -#else - error->all(FLERR, - "The deepmd-kit was compiled without support for TTM, please " - "rebuild it with LAMMPS version >=20210831"); -#endif - } - - /////////////////////////////////////////////// - // pair_style deepmd cp.pb fparam_from_compute TEMP - // compute TEMP all temp - ////////////////////////////////////////////// - else if (string(arg[iarg]) == string("fparam_from_compute")) { - for (int ii = 0; ii < 1; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - error->all(FLERR, - "invalid fparam_from_compute key: should be " - "fparam_from_compute compute_fparam_id(str)"); - } - } - do_compute_fparam = true; - compute_fparam_id = arg[iarg + 1]; - iarg += 1 + 1; - } else if (string(arg[iarg]) == string("aparam_from_compute")) { - for (int ii = 0; ii < 1; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - error->all(FLERR, - "invalid aparam_from_compute key: should be " - "aparam_from_compute compute_aparam_id(str)"); - } - } - do_compute_aparam = true; - compute_aparam_id = arg[iarg + 1]; - iarg += 1 + 1; - } else if (string(arg[iarg]) == string("atomic")) { - out_each = 1; - iarg += 1; - } else if (string(arg[iarg]) == string("relative")) { - out_rel = 1; - eps = atof(arg[iarg + 1]) / ener_unit_cvt_factor; - iarg += 2; - } else if (string(arg[iarg]) == string("relative_v")) { - out_rel_v = 1; - eps_v = atof(arg[iarg + 1]) / ener_unit_cvt_factor; - iarg += 2; - } else if (string(arg[iarg]) == string("virtual_len")) { - virtual_len.resize(numb_types_spin); - for (int ii = 0; ii < numb_types_spin; ++ii) { - virtual_len[ii] = atof(arg[iarg + ii + 1]); - } - iarg += numb_types_spin + 1; - } else if (string(arg[iarg]) == string("spin_norm")) { - spin_norm.resize(numb_types_spin); - for (int ii = 0; ii < numb_types_spin; ++ii) { - spin_norm[ii] = atof(arg[iarg + ii + 1]); - } - iarg += numb_types_spin + 1; - } - } - - if (out_freq < 0) { - error->all(FLERR, "Illegal out_freq, should be >= 0"); - } - if ((int)do_ttm + (int)do_compute_aparam + (int)(aparam.size() > 0) > 1) { - error->all(FLERR, - "aparam, aparam_from_compute, and ttm should NOT be set " - "simultaneously"); - } - if (do_compute_fparam && fparam.size() > 0) { - error->all( - FLERR, - "fparam and fparam_from_compute should NOT be set simultaneously"); - } - - if (comm->me == 0) { - if (numb_models > 1 && out_freq > 0) { - if (!is_restart) { - fp.open(out_file); - fp << scientific; - fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" - << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" - << setw(18 + 1) << "max_devi_f" << setw(18 + 1) << "min_devi_f" - << setw(18 + 1) << "avg_devi_f"; - if (out_each) { - // at this time, we don't know how many atoms - fp << setw(18 + 1) << "atm_devi_f(N)"; - } - fp << endl; - } else { - fp.open(out_file, std::ofstream::out | std::ofstream::app); - fp << scientific; - } - } - string pre = " "; - cout << pre << ">>> Info of model(s):" << endl - << pre << "using " << setw(3) << numb_models << " model(s): "; - if (narg == 1) { - cout << arg[0] << " "; - } else { - for (int ii = 0; ii < models.size(); ++ii) { - cout << models[ii] << " "; - } - } - cout << endl - << pre << "rcut in model: " << cutoff << endl - << pre << "ntypes in model: " << numb_types << endl; - if (fparam.size() > 0) { - cout << pre << "using fparam(s): "; - for (int ii = 0; ii < dim_fparam; ++ii) { - cout << fparam[ii] << " "; - } - cout << endl; - } - if (do_compute_fparam) { - cout << pre << "using compute id (fparam): "; - cout << compute_fparam_id << " " << endl; - } - if (do_compute_aparam) { - cout << pre << "using compute id (aparam): "; - cout << compute_aparam_id << " " << endl; - } - if (aparam.size() > 0) { - cout << pre << "using aparam(s): "; - for (int ii = 0; ii < aparam.size(); ++ii) { - cout << aparam[ii] << " "; - } - cout << endl; - } - if (do_ttm) { - cout << pre << "using ttm fix: "; - cout << ttm_fix_id << " "; - if (dim_fparam > 0) { - cout << "(fparam)" << endl; - } else if (dim_aparam > 0) { - cout << "(aparam)" << endl; - } - } - } - - comm_reverse = numb_models * 3; - all_force.resize(numb_models); -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type pairs -------------------------------------------------------------------------- */ - -void PairDeepMD::coeff(int narg, char **arg) { - if (!allocated) { - allocate(); - } - - int n = atom->ntypes; - int ilo, ihi, jlo, jhi; - ilo = 0; - jlo = 0; - ihi = n; - jhi = n; - if (narg >= 2) { - utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); - utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - if (ilo != 1 || jlo != 1 || ihi != n || jhi != n) { - error->all(FLERR, - "deepmd requires that the scale should be set to all atom " - "types, i.e. pair_coeff * *."); - } - } - if (narg <= 2) { - type_idx_map.resize(n); - for (int ii = 0; ii < n; ++ii) { - type_idx_map[ii] = ii; - } - } else { - int iarg = 2; - - // type_map is a list of strings with undetermined length - // note: although we have numb_types from the model, we do not require - // the number of types in the system matches that in the model - std::vector type_map; - std::string type_map_str; - deep_pot.get_type_map(type_map_str); - // convert the string to a vector of strings - std::istringstream iss(type_map_str); - std::string type_name; - while (iss >> type_name) { - type_map.push_back(type_name); - } - - type_idx_map.clear(); - type_names.clear(); - while (iarg < narg) { - std::string type_name = arg[iarg]; - type_names.push_back(type_name); - bool found_element = false; - for (int ii = 0; ii < type_map.size(); ++ii) { - if (type_map[ii] == type_name) { - type_idx_map.push_back(ii); - found_element = true; - break; - } - } - if (!found_element && "NULL" == type_name) { - type_idx_map.push_back(type_map.size()); // ghost type - found_element = true; - } - if (!found_element) { - error->all(FLERR, "pair_coeff: element " + type_name + - " not found in the model"); - } - iarg += 1; - } - numb_types = type_idx_map.size(); - if (numb_types < n) { - type_idx_map.resize(n); - for (int ii = numb_types; ii < n; ++ii) { - type_idx_map[ii] = -1; - } - } - } - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo, i); j <= jhi; j++) { - setflag[i][j] = 1; - scale[i][j] = 1.0; - if (i > numb_types || j > numb_types) { - char warning_msg[1024]; - sprintf(warning_msg, - "Interaction between types %d and %d is set with deepmd, but " - "will be ignored.\n Deepmd model has only %d types, it only " - "computes the mulitbody interaction of types: 1-%d.", - i, j, numb_types, numb_types); - error->warning(FLERR, warning_msg); - } - } - } -} - -void PairDeepMD::compute(int eflag, int vflag) { - if (numb_models == 0) { - return; - } - // See - // https://docs.lammps.org/Developer_updating.html#use-ev-init-to-initialize-variables-derived-from-eflag-and-vflag - ev_init(eflag, vflag); - if (vflag_atom) { - error->all(FLERR, - "6-element atomic virial is not supported. Use compute " - "centroid/stress/atom command for 9-element atomic virial."); - } - bool do_ghost = true; - // dpa2 communication - commdata_ = (CommBrickDeepMD *)comm; - double **x = atom->x; - double **f = atom->f; - int *type = atom->type; - int nlocal = atom->nlocal; - int nghost = 0; - if (do_ghost) { - nghost = atom->nghost; - } - int nall = nlocal + nghost; - int newton_pair = force->newton_pair; - - vector dspin(nall * 3, 0.); - vector dfm(nall * 3, 0.); - double **sp = atom->sp; - double **fm = atom->fm; - if (atom->sp_flag) { - throw std::runtime_error( - "Pair style 'deepmd' does not support spin atoms, please use pair " - "style 'deepspin' instead."); - } - - vector dtype(nall); - for (int ii = 0; ii < nall; ++ii) { - dtype[ii] = type_idx_map[type[ii] - 1]; - } - - double dener(0); - vector dforce(nall * 3); - vector dvirial(9, 0); - vector dcoord(nall * 3, 0.); - vector dbox(9, 0); - vector daparam; - - // get box - dbox[0] = domain->h[0] / dist_unit_cvt_factor; // xx - dbox[4] = domain->h[1] / dist_unit_cvt_factor; // yy - dbox[8] = domain->h[2] / dist_unit_cvt_factor; // zz - dbox[7] = domain->h[3] / dist_unit_cvt_factor; // zy - dbox[6] = domain->h[4] / dist_unit_cvt_factor; // zx - dbox[3] = domain->h[5] / dist_unit_cvt_factor; // yx - - // get coord - for (int ii = 0; ii < nall; ++ii) { - for (int dd = 0; dd < 3; ++dd) { - dcoord[ii * 3 + dd] = - (x[ii][dd] - domain->boxlo[dd]) / dist_unit_cvt_factor; - } - } - - if (do_compute_aparam) { - make_aparam_from_compute(daparam); - } else if (aparam.size() > 0) { - // uniform aparam - make_uniform_aparam(daparam, aparam, nlocal); - } else if (do_ttm) { -#ifdef USE_TTM - if (dim_aparam > 0) { - make_ttm_aparam(daparam); - } else if (dim_fparam > 0) { - make_ttm_fparam(fparam); - } -#endif - } - - if (do_compute_fparam) { - make_fparam_from_compute(fparam); - } - - // int ago = numb_models > 1 ? 0 : neighbor->ago; - int ago = neighbor->ago; - if (numb_models > 1) { - if (multi_models_no_mod_devi && - (out_freq > 0 && update->ntimestep % out_freq == 0)) { - ago = 0; - } else if (multi_models_mod_devi && - (out_freq == 0 || update->ntimestep % out_freq != 0)) { - ago = 0; - } - } - // compute - single_model = (numb_models == 1); - multi_models_no_mod_devi = - (numb_models > 1 && (out_freq == 0 || update->ntimestep % out_freq != 0)); - multi_models_mod_devi = - (numb_models > 1 && (out_freq > 0 && update->ntimestep % out_freq == 0)); - if (do_ghost) { - deepmd_compat::InputNlist lmp_list( - list->inum, list->ilist, list->numneigh, list->firstneigh, - commdata_->nswap, commdata_->sendnum, commdata_->recvnum, - commdata_->firstrecv, commdata_->sendlist, commdata_->sendproc, - commdata_->recvproc, &world); - deepmd_compat::InputNlist extend_lmp_list; - if (single_model || multi_models_no_mod_devi) { - // cvflag_atom is the right flag for the cvatom matrix - if (!(eflag_atom || cvflag_atom)) { - try { - deep_pot.compute(dener, dforce, dvirial, dcoord, dtype, dbox, nghost, - lmp_list, ago, fparam, daparam); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } - } - // do atomic energy and virial - else { - vector deatom(nall * 1, 0); - vector dvatom(nall * 9, 0); - try { - deep_pot.compute(dener, dforce, dvirial, deatom, dvatom, dcoord, - dtype, dbox, nghost, lmp_list, ago, fparam, daparam); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } - if (eflag_atom) { - for (int ii = 0; ii < nlocal; ++ii) { - eatom[ii] += scale[1][1] * deatom[ii] * ener_unit_cvt_factor; - } - } - // Added by Davide Tisi 2020 - // interface the atomic virial computed by DeepMD - // with the one used in centroid atoms - if (cvflag_atom) { - for (int ii = 0; ii < nall; ++ii) { - // vatom[ii][0] += 1.0 * dvatom[9*ii+0]; - // vatom[ii][1] += 1.0 * dvatom[9*ii+4]; - // vatom[ii][2] += 1.0 * dvatom[9*ii+8]; - // vatom[ii][3] += 1.0 * dvatom[9*ii+3]; - // vatom[ii][4] += 1.0 * dvatom[9*ii+6]; - // vatom[ii][5] += 1.0 * dvatom[9*ii+7]; - cvatom[ii][0] += - scale[1][1] * dvatom[9 * ii + 0] * ener_unit_cvt_factor; // xx - cvatom[ii][1] += - scale[1][1] * dvatom[9 * ii + 4] * ener_unit_cvt_factor; // yy - cvatom[ii][2] += - scale[1][1] * dvatom[9 * ii + 8] * ener_unit_cvt_factor; // zz - cvatom[ii][3] += - scale[1][1] * dvatom[9 * ii + 3] * ener_unit_cvt_factor; // xy - cvatom[ii][4] += - scale[1][1] * dvatom[9 * ii + 6] * ener_unit_cvt_factor; // xz - cvatom[ii][5] += - scale[1][1] * dvatom[9 * ii + 7] * ener_unit_cvt_factor; // yz - cvatom[ii][6] += - scale[1][1] * dvatom[9 * ii + 1] * ener_unit_cvt_factor; // yx - cvatom[ii][7] += - scale[1][1] * dvatom[9 * ii + 2] * ener_unit_cvt_factor; // zx - cvatom[ii][8] += - scale[1][1] * dvatom[9 * ii + 5] * ener_unit_cvt_factor; // zy - } + if (eflag_atom) { + for (int ii = 0; ii < nlocal; ++ii) { + eatom[ii] += scale[1][1] * deatom[ii] * ener_unit_cvt_factor; + } + } + // Added by Davide Tisi 2020 + // interface the atomic virial computed by DeepMD + // with the one used in centroid atoms + if (cvflag_atom) { + for (int ii = 0; ii < nall; ++ii) { + // vatom[ii][0] += 1.0 * dvatom[9*ii+0]; + // vatom[ii][1] += 1.0 * dvatom[9*ii+4]; + // vatom[ii][2] += 1.0 * dvatom[9*ii+8]; + // vatom[ii][3] += 1.0 * dvatom[9*ii+3]; + // vatom[ii][4] += 1.0 * dvatom[9*ii+6]; + // vatom[ii][5] += 1.0 * dvatom[9*ii+7]; + cvatom[ii][0] += + scale[1][1] * dvatom[9 * ii + 0] * ener_unit_cvt_factor; // xx + cvatom[ii][1] += + scale[1][1] * dvatom[9 * ii + 4] * ener_unit_cvt_factor; // yy + cvatom[ii][2] += + scale[1][1] * dvatom[9 * ii + 8] * ener_unit_cvt_factor; // zz + cvatom[ii][3] += + scale[1][1] * dvatom[9 * ii + 3] * ener_unit_cvt_factor; // xy + cvatom[ii][4] += + scale[1][1] * dvatom[9 * ii + 6] * ener_unit_cvt_factor; // xz + cvatom[ii][5] += + scale[1][1] * dvatom[9 * ii + 7] * ener_unit_cvt_factor; // yz + cvatom[ii][6] += + scale[1][1] * dvatom[9 * ii + 1] * ener_unit_cvt_factor; // yx + cvatom[ii][7] += + scale[1][1] * dvatom[9 * ii + 2] * ener_unit_cvt_factor; // zx + cvatom[ii][8] += + scale[1][1] * dvatom[9 * ii + 5] * ener_unit_cvt_factor; // zy + } } } } else if (multi_models_mod_devi) { @@ -809,43 +447,405 @@ void PairDeepMD::compute(int eflag, int vflag) { } } } - if (rank == 0) { - fp << endl; + if (rank == 0) { + fp << endl; + } + } + } else { + error->all(FLERR, "unknown computational branch"); + } + } else { + if (numb_models == 1) { + try { + deep_pot.compute(dener, dforce, dvirial, dcoord, dtype, dbox); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + } else { + error->all(FLERR, "Serial version does not support model devi"); + } + } + + // get force + for (int ii = 0; ii < nall; ++ii) { + for (int dd = 0; dd < 3; ++dd) { + f[ii][dd] += scale[1][1] * dforce[3 * ii + dd] * force_unit_cvt_factor; + } + } + + // accumulate energy and virial + if (eflag) { + eng_vdwl += scale[1][1] * dener * ener_unit_cvt_factor; + } + if (vflag) { + virial[0] += 1.0 * dvirial[0] * scale[1][1] * ener_unit_cvt_factor; + virial[1] += 1.0 * dvirial[4] * scale[1][1] * ener_unit_cvt_factor; + virial[2] += 1.0 * dvirial[8] * scale[1][1] * ener_unit_cvt_factor; + virial[3] += 1.0 * dvirial[3] * scale[1][1] * ener_unit_cvt_factor; + virial[4] += 1.0 * dvirial[6] * scale[1][1] * ener_unit_cvt_factor; + virial[5] += 1.0 * dvirial[7] * scale[1][1] * ener_unit_cvt_factor; + } +} + +static bool is_key(const string &input) { + vector keys; + keys.push_back("out_freq"); + keys.push_back("out_file"); + keys.push_back("fparam"); + keys.push_back("aparam"); + keys.push_back("fparam_from_compute"); + keys.push_back("aparam_from_compute"); + keys.push_back("ttm"); + keys.push_back("atomic"); + keys.push_back("relative"); + keys.push_back("relative_v"); + keys.push_back("virtual_len"); + keys.push_back("spin_norm"); + + for (int ii = 0; ii < keys.size(); ++ii) { + if (input == keys[ii]) { + return true; + } + } + return false; +} + +void PairDeepMD::settings(int narg, char **arg) { + if (narg <= 0) { + error->all(FLERR, "Illegal pair_style command"); + } + + vector models; + int iarg = 0; + while (iarg < narg) { + if (is_key(arg[iarg])) { + break; + } + iarg++; + } + for (int ii = 0; ii < iarg; ++ii) { + models.push_back(arg[ii]); + } + numb_models = models.size(); + if (numb_models == 1) { + try { + deep_pot.init(arg[0], get_node_rank(), get_file_content(arg[0])); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + cutoff = deep_pot.cutoff() * dist_unit_cvt_factor; + numb_types = deep_pot.numb_types(); + numb_types_spin = deep_pot.numb_types_spin(); + dim_fparam = deep_pot.dim_fparam(); + dim_aparam = deep_pot.dim_aparam(); + } else { + try { + deep_pot.init(arg[0], get_node_rank(), get_file_content(arg[0])); + deep_pot_model_devi.init(models, get_node_rank(), + get_file_content(models)); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + cutoff = deep_pot_model_devi.cutoff() * dist_unit_cvt_factor; + numb_types = deep_pot_model_devi.numb_types(); + numb_types_spin = deep_pot_model_devi.numb_types_spin(); + dim_fparam = deep_pot_model_devi.dim_fparam(); + dim_aparam = deep_pot_model_devi.dim_aparam(); + assert(cutoff == deep_pot.cutoff() * dist_unit_cvt_factor); + assert(numb_types == deep_pot.numb_types()); + assert(numb_types_spin == deep_pot.numb_types_spin()); + assert(dim_fparam == deep_pot.dim_fparam()); + assert(dim_aparam == deep_pot.dim_aparam()); + } + + out_freq = 100; + out_file = "model_devi.out"; + out_each = 0; + out_rel = 0; + eps = 0.; + fparam.clear(); + aparam.clear(); + while (iarg < narg) { + if (!is_key(arg[iarg])) { + error->all(FLERR, + "Illegal pair_style command\nwrong number of parameters\n"); + } + if (string(arg[iarg]) == string("out_freq")) { + if (iarg + 1 >= narg) { + error->all(FLERR, "Illegal out_freq, not provided"); + } + out_freq = atoi(arg[iarg + 1]); + iarg += 2; + } else if (string(arg[iarg]) == string("out_file")) { + if (iarg + 1 >= narg) { + error->all(FLERR, "Illegal out_file, not provided"); + } + out_file = string(arg[iarg + 1]); + iarg += 2; + } else if (string(arg[iarg]) == string("fparam")) { + for (int ii = 0; ii < dim_fparam; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + char tmp[1024]; + sprintf(tmp, "Illegal fparam, the dimension should be %d", + dim_fparam); + error->all(FLERR, tmp); + } + fparam.push_back(atof(arg[iarg + 1 + ii])); + } + iarg += 1 + dim_fparam; + } else if (string(arg[iarg]) == string("aparam")) { + for (int ii = 0; ii < dim_aparam; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + char tmp[1024]; + sprintf(tmp, "Illegal aparam, the dimension should be %d", + dim_aparam); + error->all(FLERR, tmp); + } + aparam.push_back(atof(arg[iarg + 1 + ii])); + } + iarg += 1 + dim_aparam; + } else if (string(arg[iarg]) == string("ttm")) { +#ifdef USE_TTM + for (int ii = 0; ii < 1; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + error->all(FLERR, "invalid ttm key: should be ttm ttm_fix_id(str)"); + } + } + do_ttm = true; + ttm_fix_id = arg[iarg + 1]; + iarg += 1 + 1; +#else + error->all(FLERR, + "The deepmd-kit was compiled without support for TTM, please " + "rebuild it with LAMMPS version >=20210831"); +#endif + } + + /////////////////////////////////////////////// + // pair_style deepmd cp.pb fparam_from_compute TEMP + // compute TEMP all temp + ////////////////////////////////////////////// + else if (string(arg[iarg]) == string("fparam_from_compute")) { + for (int ii = 0; ii < 1; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + error->all(FLERR, + "invalid fparam_from_compute key: should be " + "fparam_from_compute compute_fparam_id(str)"); } } - } else { - error->all(FLERR, "unknown computational branch"); + do_compute_fparam = true; + compute_fparam_id = arg[iarg + 1]; + iarg += 1 + 1; + } else if (string(arg[iarg]) == string("aparam_from_compute")) { + for (int ii = 0; ii < 1; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + error->all(FLERR, + "invalid aparam_from_compute key: should be " + "aparam_from_compute compute_aparam_id(str)"); + } + } + do_compute_aparam = true; + compute_aparam_id = arg[iarg + 1]; + iarg += 1 + 1; + } else if (string(arg[iarg]) == string("atomic")) { + out_each = 1; + iarg += 1; + } else if (string(arg[iarg]) == string("relative")) { + out_rel = 1; + eps = atof(arg[iarg + 1]) / ener_unit_cvt_factor; + iarg += 2; + } else if (string(arg[iarg]) == string("relative_v")) { + out_rel_v = 1; + eps_v = atof(arg[iarg + 1]) / ener_unit_cvt_factor; + iarg += 2; + } else if (string(arg[iarg]) == string("virtual_len")) { + virtual_len.resize(numb_types_spin); + for (int ii = 0; ii < numb_types_spin; ++ii) { + virtual_len[ii] = atof(arg[iarg + ii + 1]); + } + iarg += numb_types_spin + 1; + } else if (string(arg[iarg]) == string("spin_norm")) { + spin_norm.resize(numb_types_spin); + for (int ii = 0; ii < numb_types_spin; ++ii) { + spin_norm[ii] = atof(arg[iarg + ii + 1]); + } + iarg += numb_types_spin + 1; } - } else { - if (numb_models == 1) { - try { - deep_pot.compute(dener, dforce, dvirial, dcoord, dtype, dbox); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); + } + + if (out_freq < 0) { + error->all(FLERR, "Illegal out_freq, should be >= 0"); + } + if ((int)do_ttm + (int)do_compute_aparam + (int)(aparam.size() > 0) > 1) { + error->all(FLERR, + "aparam, aparam_from_compute, and ttm should NOT be set " + "simultaneously"); + } + if (do_compute_fparam && fparam.size() > 0) { + error->all( + FLERR, + "fparam and fparam_from_compute should NOT be set simultaneously"); + } + + if (comm->me == 0) { + if (numb_models > 1 && out_freq > 0) { + if (!is_restart) { + fp.open(out_file); + fp << scientific; + fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" + << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" + << setw(18 + 1) << "max_devi_f" << setw(18 + 1) << "min_devi_f" + << setw(18 + 1) << "avg_devi_f"; + if (out_each) { + // at this time, we don't know how many atoms + fp << setw(18 + 1) << "atm_devi_f(N)"; + } + fp << endl; + } else { + fp.open(out_file, std::ofstream::out | std::ofstream::app); + fp << scientific; } + } + string pre = " "; + cout << pre << ">>> Info of model(s):" << endl + << pre << "using " << setw(3) << numb_models << " model(s): "; + if (narg == 1) { + cout << arg[0] << " "; } else { - error->all(FLERR, "Serial version does not support model devi"); + for (int ii = 0; ii < models.size(); ++ii) { + cout << models[ii] << " "; + } + } + cout << endl + << pre << "rcut in model: " << cutoff << endl + << pre << "ntypes in model: " << numb_types << endl; + if (fparam.size() > 0) { + cout << pre << "using fparam(s): "; + for (int ii = 0; ii < dim_fparam; ++ii) { + cout << fparam[ii] << " "; + } + cout << endl; + } + if (do_compute_fparam) { + cout << pre << "using compute id (fparam): "; + cout << compute_fparam_id << " " << endl; + } + if (do_compute_aparam) { + cout << pre << "using compute id (aparam): "; + cout << compute_aparam_id << " " << endl; + } + if (aparam.size() > 0) { + cout << pre << "using aparam(s): "; + for (int ii = 0; ii < aparam.size(); ++ii) { + cout << aparam[ii] << " "; + } + cout << endl; + } + if (do_ttm) { + cout << pre << "using ttm fix: "; + cout << ttm_fix_id << " "; + if (dim_fparam > 0) { + cout << "(fparam)" << endl; + } else if (dim_aparam > 0) { + cout << "(aparam)" << endl; + } } } - // get force - for (int ii = 0; ii < nall; ++ii) { - for (int dd = 0; dd < 3; ++dd) { - f[ii][dd] += scale[1][1] * dforce[3 * ii + dd] * force_unit_cvt_factor; + comm_reverse = numb_models * 3; + all_force.resize(numb_models); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairDeepMD::coeff(int narg, char **arg) { + if (!allocated) { + allocate(); + } + + int n = atom->ntypes; + int ilo, ihi, jlo, jhi; + ilo = 0; + jlo = 0; + ihi = n; + jhi = n; + if (narg >= 2) { + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + if (ilo != 1 || jlo != 1 || ihi != n || jhi != n) { + error->all(FLERR, + "deepmd requires that the scale should be set to all atom " + "types, i.e. pair_coeff * *."); } } + if (narg <= 2) { + type_idx_map.resize(n); + for (int ii = 0; ii < n; ++ii) { + type_idx_map[ii] = ii; + } + } else { + int iarg = 2; - // accumulate energy and virial - if (eflag) { - eng_vdwl += scale[1][1] * dener * ener_unit_cvt_factor; + // type_map is a list of strings with undetermined length + // note: although we have numb_types from the model, we do not require + // the number of types in the system matches that in the model + std::vector type_map; + std::string type_map_str; + deep_pot.get_type_map(type_map_str); + // convert the string to a vector of strings + std::istringstream iss(type_map_str); + std::string type_name; + while (iss >> type_name) { + type_map.push_back(type_name); + } + + type_idx_map.clear(); + type_names.clear(); + while (iarg < narg) { + std::string type_name = arg[iarg]; + type_names.push_back(type_name); + bool found_element = false; + for (int ii = 0; ii < type_map.size(); ++ii) { + if (type_map[ii] == type_name) { + type_idx_map.push_back(ii); + found_element = true; + break; + } + } + if (!found_element && "NULL" == type_name) { + type_idx_map.push_back(type_map.size()); // ghost type + found_element = true; + } + if (!found_element) { + error->all(FLERR, "pair_coeff: element " + type_name + + " not found in the model"); + } + iarg += 1; + } + numb_types = type_idx_map.size(); + if (numb_types < n) { + type_idx_map.resize(n); + for (int ii = numb_types; ii < n; ++ii) { + type_idx_map[ii] = -1; + } + } } - if (vflag) { - virial[0] += 1.0 * dvirial[0] * scale[1][1] * ener_unit_cvt_factor; - virial[1] += 1.0 * dvirial[4] * scale[1][1] * ener_unit_cvt_factor; - virial[2] += 1.0 * dvirial[8] * scale[1][1] * ener_unit_cvt_factor; - virial[3] += 1.0 * dvirial[3] * scale[1][1] * ener_unit_cvt_factor; - virial[4] += 1.0 * dvirial[6] * scale[1][1] * ener_unit_cvt_factor; - virial[5] += 1.0 * dvirial[7] * scale[1][1] * ener_unit_cvt_factor; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + setflag[i][j] = 1; + scale[i][j] = 1.0; + if (i > numb_types || j > numb_types) { + char warning_msg[1024]; + sprintf(warning_msg, + "Interaction between types %d and %d is set with deepmd, but " + "will be ignored.\n Deepmd model has only %d types, it only " + "computes the mulitbody interaction of types: 1-%d.", + i, j, numb_types, numb_types); + error->warning(FLERR, warning_msg); + } + } } } diff --git a/source/lmp/pair_deepspin.cpp b/source/lmp/pair_deepspin.cpp index 99eb546f2f..8c289dcb97 100644 --- a/source/lmp/pair_deepspin.cpp +++ b/source/lmp/pair_deepspin.cpp @@ -94,506 +94,147 @@ PairDeepSpin::~PairDeepSpin() { // Ensure base class destructor is called } -static bool is_key(const string &input) { - vector keys; - keys.push_back("out_freq"); - keys.push_back("out_file"); - keys.push_back("fparam"); - keys.push_back("aparam"); - keys.push_back("fparam_from_compute"); - keys.push_back("aparam_from_compute"); - keys.push_back("ttm"); - keys.push_back("atomic"); - keys.push_back("relative"); - keys.push_back("relative_v"); - keys.push_back("virtual_len"); - keys.push_back("spin_norm"); +void PairDeepSpin::compute(int eflag, int vflag) { + if (numb_models == 0) { + return; + } + // See + // https://docs.lammps.org/Developer_updating.html#use-ev-init-to-initialize-variables-derived-from-eflag-and-vflag + ev_init(eflag, vflag); + if (vflag_atom) { + error->all(FLERR, + "6-element atomic virial is not supported. Use compute " + "centroid/stress/atom command for 9-element atomic virial."); + } + bool do_ghost = true; + // dpa2 communication + commdata_ = (CommBrickDeepSpin *)comm; + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int nghost = 0; + if (do_ghost) { + nghost = atom->nghost; + } + int nall = nlocal + nghost; + int newton_pair = force->newton_pair; - for (int ii = 0; ii < keys.size(); ++ii) { - if (input == keys[ii]) { - return true; + vector dspin(nall * 3, 0.); + vector dfm(nall * 3, 0.); + double **sp = atom->sp; + double **fm = atom->fm; + // spin initialize + if (atom->sp_flag) { + // get spin + for (int ii = 0; ii < nall; ++ii) { + for (int dd = 0; dd < 3; ++dd) { + dspin[ii * 3 + dd] = sp[ii][dd] * sp[ii][3]; // get real spin vector + } } + } else { + throw std::runtime_error( + "Pair style 'deepspin' only supports spin atoms, please use pair style " + "'deepmd' instead."); } - return false; -} -void PairDeepSpin::settings(int narg, char **arg) { - if (narg <= 0) { - error->all(FLERR, "Illegal pair_style command"); + vector dtype(nall); + for (int ii = 0; ii < nall; ++ii) { + dtype[ii] = type_idx_map[type[ii] - 1]; } - vector models; - int iarg = 0; - while (iarg < narg) { - if (is_key(arg[iarg])) { - break; + double dener(0); + vector dforce(nall * 3); + vector dforce_mag(nall * 3); + vector dvirial(9, 0); + vector dcoord(nall * 3, 0.); + vector dbox(9, 0); + vector daparam; + + // get box + dbox[0] = domain->h[0] / dist_unit_cvt_factor; // xx + dbox[4] = domain->h[1] / dist_unit_cvt_factor; // yy + dbox[8] = domain->h[2] / dist_unit_cvt_factor; // zz + dbox[7] = domain->h[3] / dist_unit_cvt_factor; // zy + dbox[6] = domain->h[4] / dist_unit_cvt_factor; // zx + dbox[3] = domain->h[5] / dist_unit_cvt_factor; // yx + + // get coord + for (int ii = 0; ii < nall; ++ii) { + for (int dd = 0; dd < 3; ++dd) { + dcoord[ii * 3 + dd] = + (x[ii][dd] - domain->boxlo[dd]) / dist_unit_cvt_factor; } - iarg++; } - for (int ii = 0; ii < iarg; ++ii) { - models.push_back(arg[ii]); - } - numb_models = models.size(); - if (numb_models == 1) { - try { - deep_spin.init(arg[0], get_node_rank(), get_file_content(arg[0])); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } - cutoff = deep_spin.cutoff() * dist_unit_cvt_factor; - numb_types = deep_spin.numb_types(); - numb_types_spin = deep_spin.numb_types_spin(); - dim_fparam = deep_spin.dim_fparam(); - dim_aparam = deep_spin.dim_aparam(); - } else { - try { - deep_spin.init(arg[0], get_node_rank(), get_file_content(arg[0])); - deep_spin_model_devi.init(models, get_node_rank(), - get_file_content(models)); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); + + if (do_compute_aparam) { + make_aparam_from_compute(daparam); + } else if (aparam.size() > 0) { + // uniform aparam + make_uniform_aparam(daparam, aparam, nlocal); + } else if (do_ttm) { +#ifdef USE_TTM + if (dim_aparam > 0) { + make_ttm_aparam(daparam); + } else if (dim_fparam > 0) { + make_ttm_fparam(fparam); } - cutoff = deep_spin_model_devi.cutoff() * dist_unit_cvt_factor; - numb_types = deep_spin_model_devi.numb_types(); - numb_types_spin = deep_spin_model_devi.numb_types_spin(); - dim_fparam = deep_spin_model_devi.dim_fparam(); - dim_aparam = deep_spin_model_devi.dim_aparam(); - assert(cutoff == deep_spin.cutoff() * dist_unit_cvt_factor); - assert(numb_types == deep_spin.numb_types()); - assert(numb_types_spin == deep_spin.numb_types_spin()); - assert(dim_fparam == deep_spin.dim_fparam()); - assert(dim_aparam == deep_spin.dim_aparam()); +#endif } - out_freq = 100; - out_file = "model_devi.out"; - out_each = 0; - out_rel = 0; - eps = 0.; - fparam.clear(); - aparam.clear(); - while (iarg < narg) { - if (!is_key(arg[iarg])) { - error->all(FLERR, - "Illegal pair_style command\nwrong number of parameters\n"); + if (do_compute_fparam) { + make_fparam_from_compute(fparam); + } + + // int ago = numb_models > 1 ? 0 : neighbor->ago; + int ago = neighbor->ago; + if (numb_models > 1) { + if (multi_models_no_mod_devi && + (out_freq > 0 && update->ntimestep % out_freq == 0)) { + ago = 0; + } else if (multi_models_mod_devi && + (out_freq == 0 || update->ntimestep % out_freq != 0)) { + ago = 0; } - if (string(arg[iarg]) == string("out_freq")) { - if (iarg + 1 >= narg) { - error->all(FLERR, "Illegal out_freq, not provided"); - } - out_freq = atoi(arg[iarg + 1]); - iarg += 2; - } else if (string(arg[iarg]) == string("out_file")) { - if (iarg + 1 >= narg) { - error->all(FLERR, "Illegal out_file, not provided"); - } - out_file = string(arg[iarg + 1]); - iarg += 2; - } else if (string(arg[iarg]) == string("fparam")) { - for (int ii = 0; ii < dim_fparam; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - char tmp[1024]; - sprintf(tmp, "Illegal fparam, the dimension should be %d", - dim_fparam); - error->all(FLERR, tmp); - } - fparam.push_back(atof(arg[iarg + 1 + ii])); - } - iarg += 1 + dim_fparam; - } else if (string(arg[iarg]) == string("aparam")) { - for (int ii = 0; ii < dim_aparam; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - char tmp[1024]; - sprintf(tmp, "Illegal aparam, the dimension should be %d", - dim_aparam); - error->all(FLERR, tmp); + } + // compute + single_model = (numb_models == 1); + multi_models_no_mod_devi = + (numb_models > 1 && (out_freq == 0 || update->ntimestep % out_freq != 0)); + multi_models_mod_devi = + (numb_models > 1 && (out_freq > 0 && update->ntimestep % out_freq == 0)); + if (do_ghost) { + deepmd_compat::InputNlist lmp_list( + list->inum, list->ilist, list->numneigh, list->firstneigh, + commdata_->nswap, commdata_->sendnum, commdata_->recvnum, + commdata_->firstrecv, commdata_->sendlist, commdata_->sendproc, + commdata_->recvproc, &world); + if (single_model || multi_models_no_mod_devi) { + // cvflag_atom is the right flag for the cvatom matrix + if (!(eflag_atom || cvflag_atom)) { + try { + deep_spin.compute(dener, dforce, dforce_mag, dvirial, dcoord, dspin, + dtype, dbox, nghost, lmp_list, ago, fparam, + daparam); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); } - aparam.push_back(atof(arg[iarg + 1 + ii])); } - iarg += 1 + dim_aparam; - } else if (string(arg[iarg]) == string("ttm")) { -#ifdef USE_TTM - for (int ii = 0; ii < 1; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - error->all(FLERR, "invalid ttm key: should be ttm ttm_fix_id(str)"); + // do atomic energy and virial + else { + vector deatom(nall * 1, 0); + vector dvatom(nall * 9, 0); + try { + deep_spin.compute(dener, dforce, dforce_mag, dvirial, deatom, dvatom, + dcoord, dspin, dtype, dbox, nghost, lmp_list, ago, + fparam, daparam); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); } - } - do_ttm = true; - ttm_fix_id = arg[iarg + 1]; - iarg += 1 + 1; -#else - error->all(FLERR, - "The deepmd-kit was compiled without support for TTM, please " - "rebuild it with LAMMPS version >=20210831"); -#endif - } - - /////////////////////////////////////////////// - // pair_style deepmd cp.pb fparam_from_compute TEMP - // compute TEMP all temp - ////////////////////////////////////////////// - else if (string(arg[iarg]) == string("fparam_from_compute")) { - for (int ii = 0; ii < 1; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - error->all(FLERR, - "invalid fparam_from_compute key: should be " - "fparam_from_compute compute_fparam_id(str)"); - } - } - do_compute_fparam = true; - compute_fparam_id = arg[iarg + 1]; - iarg += 1 + 1; - } else if (string(arg[iarg]) == string("aparam_from_compute")) { - for (int ii = 0; ii < 1; ++ii) { - if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { - error->all(FLERR, - "invalid aparam_from_compute key: should be " - "aparam_from_compute compute_aparam_id(str)"); - } - } - do_compute_aparam = true; - compute_aparam_id = arg[iarg + 1]; - iarg += 1 + 1; - } else if (string(arg[iarg]) == string("atomic")) { - out_each = 1; - iarg += 1; - } else if (string(arg[iarg]) == string("relative")) { - out_rel = 1; - eps = atof(arg[iarg + 1]) / ener_unit_cvt_factor; - iarg += 2; - } else if (string(arg[iarg]) == string("relative_v")) { - out_rel_v = 1; - eps_v = atof(arg[iarg + 1]) / ener_unit_cvt_factor; - iarg += 2; - } else if (string(arg[iarg]) == string("virtual_len")) { - virtual_len.resize(numb_types_spin); - for (int ii = 0; ii < numb_types_spin; ++ii) { - virtual_len[ii] = atof(arg[iarg + ii + 1]); - } - iarg += numb_types_spin + 1; - } else if (string(arg[iarg]) == string("spin_norm")) { - spin_norm.resize(numb_types_spin); - for (int ii = 0; ii < numb_types_spin; ++ii) { - spin_norm[ii] = atof(arg[iarg + ii + 1]); - } - iarg += numb_types_spin + 1; - } - } - - if (out_freq < 0) { - error->all(FLERR, "Illegal out_freq, should be >= 0"); - } - if ((int)do_ttm + (int)do_compute_aparam + (int)(aparam.size() > 0) > 1) { - error->all(FLERR, - "aparam, aparam_from_compute, and ttm should NOT be set " - "simultaneously"); - } - if (do_compute_fparam && fparam.size() > 0) { - error->all( - FLERR, - "fparam and fparam_from_compute should NOT be set simultaneously"); - } - - if (comm->me == 0) { - if (numb_models > 1 && out_freq > 0) { - if (!is_restart) { - fp.open(out_file); - fp << scientific; - fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" - << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" - << setw(18 + 1) << "max_devi_fr" << setw(18 + 1) << "min_devi_fr" - << setw(18 + 1) << "avg_devi_fr" << setw(18 + 1) << "max_devi_fm" - << setw(18 + 1) << "min_devi_fm" << setw(18 + 1) << "avg_devi_fm" - << endl; - } else { - fp.open(out_file, std::ofstream::out | std::ofstream::app); - fp << scientific; - } - } - string pre = " "; - cout << pre << ">>> Info of model(s):" << endl - << pre << "using " << setw(3) << numb_models << " model(s): "; - if (narg == 1) { - cout << arg[0] << " "; - } else { - for (int ii = 0; ii < models.size(); ++ii) { - cout << models[ii] << " "; - } - } - cout << endl - << pre << "rcut in model: " << cutoff << endl - << pre << "ntypes in model: " << numb_types << endl; - if (fparam.size() > 0) { - cout << pre << "using fparam(s): "; - for (int ii = 0; ii < dim_fparam; ++ii) { - cout << fparam[ii] << " "; - } - cout << endl; - } - if (do_compute_fparam) { - cout << pre << "using compute id (fparam): "; - cout << compute_fparam_id << " " << endl; - } - if (do_compute_aparam) { - cout << pre << "using compute id (aparam): "; - cout << compute_aparam_id << " " << endl; - } - if (aparam.size() > 0) { - cout << pre << "using aparam(s): "; - for (int ii = 0; ii < aparam.size(); ++ii) { - cout << aparam[ii] << " "; - } - cout << endl; - } - if (do_ttm) { - cout << pre << "using ttm fix: "; - cout << ttm_fix_id << " "; - if (dim_fparam > 0) { - cout << "(fparam)" << endl; - } else if (dim_aparam > 0) { - cout << "(aparam)" << endl; - } - } - } - - comm_reverse = numb_models * 3 * 2; - all_force.resize(numb_models); -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type pairs -------------------------------------------------------------------------- */ - -void PairDeepSpin::coeff(int narg, char **arg) { - if (!allocated) { - allocate(); - } - - int n = atom->ntypes; - int ilo, ihi, jlo, jhi; - ilo = 0; - jlo = 0; - ihi = n; - jhi = n; - if (narg >= 2) { - utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); - utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); - if (ilo != 1 || jlo != 1 || ihi != n || jhi != n) { - error->all(FLERR, - "deepmd requires that the scale should be set to all atom " - "types, i.e. pair_coeff * *."); - } - } - if (narg <= 2) { - type_idx_map.resize(n); - for (int ii = 0; ii < n; ++ii) { - type_idx_map[ii] = ii; - } - } else { - int iarg = 2; - - // type_map is a list of strings with undetermined length - // note: although we have numb_types from the model, we do not require - // the number of types in the system matches that in the model - std::vector type_map; - std::string type_map_str; - deep_spin.get_type_map(type_map_str); - // convert the string to a vector of strings - std::istringstream iss(type_map_str); - std::string type_name; - while (iss >> type_name) { - type_map.push_back(type_name); - } - - type_idx_map.clear(); - type_names.clear(); - while (iarg < narg) { - std::string type_name = arg[iarg]; - type_names.push_back(type_name); - bool found_element = false; - for (int ii = 0; ii < type_map.size(); ++ii) { - if (type_map[ii] == type_name) { - type_idx_map.push_back(ii); - found_element = true; - break; - } - } - if (!found_element && "NULL" == type_name) { - type_idx_map.push_back(type_map.size()); // ghost type - found_element = true; - } - if (!found_element) { - error->all(FLERR, "pair_coeff: element " + type_name + - " not found in the model"); - } - iarg += 1; - } - numb_types = type_idx_map.size(); - if (numb_types < n) { - type_idx_map.resize(n); - for (int ii = numb_types; ii < n; ++ii) { - type_idx_map[ii] = -1; - } - } - } - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo, i); j <= jhi; j++) { - setflag[i][j] = 1; - scale[i][j] = 1.0; - if (i > numb_types || j > numb_types) { - char warning_msg[1024]; - sprintf(warning_msg, - "Interaction between types %d and %d is set with deepmd, but " - "will be ignored.\n Deepmd model has only %d types, it only " - "computes the mulitbody interaction of types: 1-%d.", - i, j, numb_types, numb_types); - error->warning(FLERR, warning_msg); - } - } - } -} - -void PairDeepSpin::compute(int eflag, int vflag) { - if (numb_models == 0) { - return; - } - // See - // https://docs.lammps.org/Developer_updating.html#use-ev-init-to-initialize-variables-derived-from-eflag-and-vflag - ev_init(eflag, vflag); - if (vflag_atom) { - error->all(FLERR, - "6-element atomic virial is not supported. Use compute " - "centroid/stress/atom command for 9-element atomic virial."); - } - bool do_ghost = true; - // dpa2 communication - commdata_ = (CommBrickDeepSpin *)comm; - double **x = atom->x; - double **f = atom->f; - int *type = atom->type; - int nlocal = atom->nlocal; - int nghost = 0; - if (do_ghost) { - nghost = atom->nghost; - } - int nall = nlocal + nghost; - int newton_pair = force->newton_pair; - - vector dspin(nall * 3, 0.); - vector dfm(nall * 3, 0.); - double **sp = atom->sp; - double **fm = atom->fm; - // spin initialize - if (atom->sp_flag) { - // get spin - for (int ii = 0; ii < nall; ++ii) { - for (int dd = 0; dd < 3; ++dd) { - dspin[ii * 3 + dd] = sp[ii][dd] * sp[ii][3]; // get real spin vector - } - } - } else { - throw std::runtime_error( - "Pair style 'deepspin' only supports spin atoms, please use pair style " - "'deepmd' instead."); - } - - vector dtype(nall); - for (int ii = 0; ii < nall; ++ii) { - dtype[ii] = type_idx_map[type[ii] - 1]; - } - - double dener(0); - vector dforce(nall * 3); - vector dforce_mag(nall * 3); - vector dvirial(9, 0); - vector dcoord(nall * 3, 0.); - vector dbox(9, 0); - vector daparam; - - // get box - dbox[0] = domain->h[0] / dist_unit_cvt_factor; // xx - dbox[4] = domain->h[1] / dist_unit_cvt_factor; // yy - dbox[8] = domain->h[2] / dist_unit_cvt_factor; // zz - dbox[7] = domain->h[3] / dist_unit_cvt_factor; // zy - dbox[6] = domain->h[4] / dist_unit_cvt_factor; // zx - dbox[3] = domain->h[5] / dist_unit_cvt_factor; // yx - - // get coord - for (int ii = 0; ii < nall; ++ii) { - for (int dd = 0; dd < 3; ++dd) { - dcoord[ii * 3 + dd] = - (x[ii][dd] - domain->boxlo[dd]) / dist_unit_cvt_factor; - } - } - - if (do_compute_aparam) { - make_aparam_from_compute(daparam); - } else if (aparam.size() > 0) { - // uniform aparam - make_uniform_aparam(daparam, aparam, nlocal); - } else if (do_ttm) { -#ifdef USE_TTM - if (dim_aparam > 0) { - make_ttm_aparam(daparam); - } else if (dim_fparam > 0) { - make_ttm_fparam(fparam); - } -#endif - } - - if (do_compute_fparam) { - make_fparam_from_compute(fparam); - } - - // int ago = numb_models > 1 ? 0 : neighbor->ago; - int ago = neighbor->ago; - if (numb_models > 1) { - if (multi_models_no_mod_devi && - (out_freq > 0 && update->ntimestep % out_freq == 0)) { - ago = 0; - } else if (multi_models_mod_devi && - (out_freq == 0 || update->ntimestep % out_freq != 0)) { - ago = 0; - } - } - // compute - single_model = (numb_models == 1); - multi_models_no_mod_devi = - (numb_models > 1 && (out_freq == 0 || update->ntimestep % out_freq != 0)); - multi_models_mod_devi = - (numb_models > 1 && (out_freq > 0 && update->ntimestep % out_freq == 0)); - if (do_ghost) { - deepmd_compat::InputNlist lmp_list( - list->inum, list->ilist, list->numneigh, list->firstneigh, - commdata_->nswap, commdata_->sendnum, commdata_->recvnum, - commdata_->firstrecv, commdata_->sendlist, commdata_->sendproc, - commdata_->recvproc, &world); - if (single_model || multi_models_no_mod_devi) { - // cvflag_atom is the right flag for the cvatom matrix - if (!(eflag_atom || cvflag_atom)) { - try { - deep_spin.compute(dener, dforce, dforce_mag, dvirial, dcoord, dspin, - dtype, dbox, nghost, lmp_list, ago, fparam, - daparam); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } - } - // do atomic energy and virial - else { - vector deatom(nall * 1, 0); - vector dvatom(nall * 9, 0); - try { - deep_spin.compute(dener, dforce, dforce_mag, dvirial, deatom, dvatom, - dcoord, dspin, dtype, dbox, nghost, lmp_list, ago, - fparam, daparam); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); - } - if (eflag_atom) { - for (int ii = 0; ii < nlocal; ++ii) { - eatom[ii] += scale[1][1] * deatom[ii] * ener_unit_cvt_factor; - } + if (eflag_atom) { + for (int ii = 0; ii < nlocal; ++ii) { + eatom[ii] += scale[1][1] * deatom[ii] * ener_unit_cvt_factor; + } } // Added by Davide Tisi 2020 // interface the atomic virial computed by DeepMD @@ -833,52 +474,411 @@ void PairDeepSpin::compute(int eflag, int vflag) { } } } - if (rank == 0) { - fp << endl; + if (rank == 0) { + fp << endl; + } + } + } else { + error->all(FLERR, "unknown computational branch"); + } + } else { + if (numb_models == 1) { + try { + deep_spin.compute(dener, dforce, dforce_mag, dvirial, dcoord, dspin, + dtype, dbox); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + } else { + error->all(FLERR, "Serial version does not support model devi"); + } + } + + // get force + // unit_factor = hbar / spin_norm; + const double hbar = 6.5821191e-04; + for (int ii = 0; ii < nall; ++ii) { + for (int dd = 0; dd < 3; ++dd) { + f[ii][dd] += scale[1][1] * dforce[3 * ii + dd] * force_unit_cvt_factor; + fm[ii][dd] += scale[1][1] * dforce_mag[3 * ii + dd] / (hbar / sp[ii][3]) * + force_unit_cvt_factor; + } + } + + std::map().swap(new_idx_map); + std::map().swap(old_idx_map); + // malloc_trim(0); + + // accumulate energy and virial + if (eflag) { + eng_vdwl += scale[1][1] * dener * ener_unit_cvt_factor; + } + if (vflag) { + virial[0] += 1.0 * dvirial[0] * scale[1][1] * ener_unit_cvt_factor; + virial[1] += 1.0 * dvirial[4] * scale[1][1] * ener_unit_cvt_factor; + virial[2] += 1.0 * dvirial[8] * scale[1][1] * ener_unit_cvt_factor; + virial[3] += 1.0 * dvirial[3] * scale[1][1] * ener_unit_cvt_factor; + virial[4] += 1.0 * dvirial[6] * scale[1][1] * ener_unit_cvt_factor; + virial[5] += 1.0 * dvirial[7] * scale[1][1] * ener_unit_cvt_factor; + } +} + +static bool is_key(const string &input) { + vector keys; + keys.push_back("out_freq"); + keys.push_back("out_file"); + keys.push_back("fparam"); + keys.push_back("aparam"); + keys.push_back("fparam_from_compute"); + keys.push_back("aparam_from_compute"); + keys.push_back("ttm"); + keys.push_back("atomic"); + keys.push_back("relative"); + keys.push_back("relative_v"); + keys.push_back("virtual_len"); + keys.push_back("spin_norm"); + + for (int ii = 0; ii < keys.size(); ++ii) { + if (input == keys[ii]) { + return true; + } + } + return false; +} + +void PairDeepSpin::settings(int narg, char **arg) { + if (narg <= 0) { + error->all(FLERR, "Illegal pair_style command"); + } + + vector models; + int iarg = 0; + while (iarg < narg) { + if (is_key(arg[iarg])) { + break; + } + iarg++; + } + for (int ii = 0; ii < iarg; ++ii) { + models.push_back(arg[ii]); + } + numb_models = models.size(); + if (numb_models == 1) { + try { + deep_spin.init(arg[0], get_node_rank(), get_file_content(arg[0])); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + cutoff = deep_spin.cutoff() * dist_unit_cvt_factor; + numb_types = deep_spin.numb_types(); + numb_types_spin = deep_spin.numb_types_spin(); + dim_fparam = deep_spin.dim_fparam(); + dim_aparam = deep_spin.dim_aparam(); + } else { + try { + deep_spin.init(arg[0], get_node_rank(), get_file_content(arg[0])); + deep_spin_model_devi.init(models, get_node_rank(), + get_file_content(models)); + } catch (deepmd_compat::deepmd_exception &e) { + error->one(FLERR, e.what()); + } + cutoff = deep_spin_model_devi.cutoff() * dist_unit_cvt_factor; + numb_types = deep_spin_model_devi.numb_types(); + numb_types_spin = deep_spin_model_devi.numb_types_spin(); + dim_fparam = deep_spin_model_devi.dim_fparam(); + dim_aparam = deep_spin_model_devi.dim_aparam(); + assert(cutoff == deep_spin.cutoff() * dist_unit_cvt_factor); + assert(numb_types == deep_spin.numb_types()); + assert(numb_types_spin == deep_spin.numb_types_spin()); + assert(dim_fparam == deep_spin.dim_fparam()); + assert(dim_aparam == deep_spin.dim_aparam()); + } + + out_freq = 100; + out_file = "model_devi.out"; + out_each = 0; + out_rel = 0; + eps = 0.; + fparam.clear(); + aparam.clear(); + while (iarg < narg) { + if (!is_key(arg[iarg])) { + error->all(FLERR, + "Illegal pair_style command\nwrong number of parameters\n"); + } + if (string(arg[iarg]) == string("out_freq")) { + if (iarg + 1 >= narg) { + error->all(FLERR, "Illegal out_freq, not provided"); + } + out_freq = atoi(arg[iarg + 1]); + iarg += 2; + } else if (string(arg[iarg]) == string("out_file")) { + if (iarg + 1 >= narg) { + error->all(FLERR, "Illegal out_file, not provided"); + } + out_file = string(arg[iarg + 1]); + iarg += 2; + } else if (string(arg[iarg]) == string("fparam")) { + for (int ii = 0; ii < dim_fparam; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + char tmp[1024]; + sprintf(tmp, "Illegal fparam, the dimension should be %d", + dim_fparam); + error->all(FLERR, tmp); + } + fparam.push_back(atof(arg[iarg + 1 + ii])); + } + iarg += 1 + dim_fparam; + } else if (string(arg[iarg]) == string("aparam")) { + for (int ii = 0; ii < dim_aparam; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + char tmp[1024]; + sprintf(tmp, "Illegal aparam, the dimension should be %d", + dim_aparam); + error->all(FLERR, tmp); + } + aparam.push_back(atof(arg[iarg + 1 + ii])); + } + iarg += 1 + dim_aparam; + } else if (string(arg[iarg]) == string("ttm")) { +#ifdef USE_TTM + for (int ii = 0; ii < 1; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + error->all(FLERR, "invalid ttm key: should be ttm ttm_fix_id(str)"); + } + } + do_ttm = true; + ttm_fix_id = arg[iarg + 1]; + iarg += 1 + 1; +#else + error->all(FLERR, + "The deepmd-kit was compiled without support for TTM, please " + "rebuild it with LAMMPS version >=20210831"); +#endif + } + + /////////////////////////////////////////////// + // pair_style deepmd cp.pb fparam_from_compute TEMP + // compute TEMP all temp + ////////////////////////////////////////////// + else if (string(arg[iarg]) == string("fparam_from_compute")) { + for (int ii = 0; ii < 1; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + error->all(FLERR, + "invalid fparam_from_compute key: should be " + "fparam_from_compute compute_fparam_id(str)"); } } - } else { - error->all(FLERR, "unknown computational branch"); + do_compute_fparam = true; + compute_fparam_id = arg[iarg + 1]; + iarg += 1 + 1; + } else if (string(arg[iarg]) == string("aparam_from_compute")) { + for (int ii = 0; ii < 1; ++ii) { + if (iarg + 1 + ii >= narg || is_key(arg[iarg + 1 + ii])) { + error->all(FLERR, + "invalid aparam_from_compute key: should be " + "aparam_from_compute compute_aparam_id(str)"); + } + } + do_compute_aparam = true; + compute_aparam_id = arg[iarg + 1]; + iarg += 1 + 1; + } else if (string(arg[iarg]) == string("atomic")) { + out_each = 1; + iarg += 1; + } else if (string(arg[iarg]) == string("relative")) { + out_rel = 1; + eps = atof(arg[iarg + 1]) / ener_unit_cvt_factor; + iarg += 2; + } else if (string(arg[iarg]) == string("relative_v")) { + out_rel_v = 1; + eps_v = atof(arg[iarg + 1]) / ener_unit_cvt_factor; + iarg += 2; + } else if (string(arg[iarg]) == string("virtual_len")) { + virtual_len.resize(numb_types_spin); + for (int ii = 0; ii < numb_types_spin; ++ii) { + virtual_len[ii] = atof(arg[iarg + ii + 1]); + } + iarg += numb_types_spin + 1; + } else if (string(arg[iarg]) == string("spin_norm")) { + spin_norm.resize(numb_types_spin); + for (int ii = 0; ii < numb_types_spin; ++ii) { + spin_norm[ii] = atof(arg[iarg + ii + 1]); + } + iarg += numb_types_spin + 1; } - } else { - if (numb_models == 1) { - try { - deep_spin.compute(dener, dforce, dforce_mag, dvirial, dcoord, dspin, - dtype, dbox); - } catch (deepmd_compat::deepmd_exception &e) { - error->one(FLERR, e.what()); + } + + if (out_freq < 0) { + error->all(FLERR, "Illegal out_freq, should be >= 0"); + } + if ((int)do_ttm + (int)do_compute_aparam + (int)(aparam.size() > 0) > 1) { + error->all(FLERR, + "aparam, aparam_from_compute, and ttm should NOT be set " + "simultaneously"); + } + if (do_compute_fparam && fparam.size() > 0) { + error->all( + FLERR, + "fparam and fparam_from_compute should NOT be set simultaneously"); + } + + if (comm->me == 0) { + if (numb_models > 1 && out_freq > 0) { + if (!is_restart) { + fp.open(out_file); + fp << scientific; + fp << "#" << setw(12 - 1) << "step" << setw(18 + 1) << "max_devi_v" + << setw(18 + 1) << "min_devi_v" << setw(18 + 1) << "avg_devi_v" + << setw(18 + 1) << "max_devi_fr" << setw(18 + 1) << "min_devi_fr" + << setw(18 + 1) << "avg_devi_fr" << setw(18 + 1) << "max_devi_fm" + << setw(18 + 1) << "min_devi_fm" << setw(18 + 1) << "avg_devi_fm" + << endl; + } else { + fp.open(out_file, std::ofstream::out | std::ofstream::app); + fp << scientific; } + } + string pre = " "; + cout << pre << ">>> Info of model(s):" << endl + << pre << "using " << setw(3) << numb_models << " model(s): "; + if (narg == 1) { + cout << arg[0] << " "; } else { - error->all(FLERR, "Serial version does not support model devi"); + for (int ii = 0; ii < models.size(); ++ii) { + cout << models[ii] << " "; + } + } + cout << endl + << pre << "rcut in model: " << cutoff << endl + << pre << "ntypes in model: " << numb_types << endl; + if (fparam.size() > 0) { + cout << pre << "using fparam(s): "; + for (int ii = 0; ii < dim_fparam; ++ii) { + cout << fparam[ii] << " "; + } + cout << endl; + } + if (do_compute_fparam) { + cout << pre << "using compute id (fparam): "; + cout << compute_fparam_id << " " << endl; + } + if (do_compute_aparam) { + cout << pre << "using compute id (aparam): "; + cout << compute_aparam_id << " " << endl; + } + if (aparam.size() > 0) { + cout << pre << "using aparam(s): "; + for (int ii = 0; ii < aparam.size(); ++ii) { + cout << aparam[ii] << " "; + } + cout << endl; + } + if (do_ttm) { + cout << pre << "using ttm fix: "; + cout << ttm_fix_id << " "; + if (dim_fparam > 0) { + cout << "(fparam)" << endl; + } else if (dim_aparam > 0) { + cout << "(aparam)" << endl; + } } } - // get force - // unit_factor = hbar / spin_norm; - const double hbar = 6.5821191e-04; - for (int ii = 0; ii < nall; ++ii) { - for (int dd = 0; dd < 3; ++dd) { - f[ii][dd] += scale[1][1] * dforce[3 * ii + dd] * force_unit_cvt_factor; - fm[ii][dd] += scale[1][1] * dforce_mag[3 * ii + dd] / (hbar / sp[ii][3]) * - force_unit_cvt_factor; + comm_reverse = numb_models * 3 * 2; + all_force.resize(numb_models); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairDeepSpin::coeff(int narg, char **arg) { + if (!allocated) { + allocate(); + } + + int n = atom->ntypes; + int ilo, ihi, jlo, jhi; + ilo = 0; + jlo = 0; + ihi = n; + jhi = n; + if (narg >= 2) { + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); + if (ilo != 1 || jlo != 1 || ihi != n || jhi != n) { + error->all(FLERR, + "deepmd requires that the scale should be set to all atom " + "types, i.e. pair_coeff * *."); } } + if (narg <= 2) { + type_idx_map.resize(n); + for (int ii = 0; ii < n; ++ii) { + type_idx_map[ii] = ii; + } + } else { + int iarg = 2; - std::map().swap(new_idx_map); - std::map().swap(old_idx_map); - // malloc_trim(0); + // type_map is a list of strings with undetermined length + // note: although we have numb_types from the model, we do not require + // the number of types in the system matches that in the model + std::vector type_map; + std::string type_map_str; + deep_spin.get_type_map(type_map_str); + // convert the string to a vector of strings + std::istringstream iss(type_map_str); + std::string type_name; + while (iss >> type_name) { + type_map.push_back(type_name); + } - // accumulate energy and virial - if (eflag) { - eng_vdwl += scale[1][1] * dener * ener_unit_cvt_factor; + type_idx_map.clear(); + type_names.clear(); + while (iarg < narg) { + std::string type_name = arg[iarg]; + type_names.push_back(type_name); + bool found_element = false; + for (int ii = 0; ii < type_map.size(); ++ii) { + if (type_map[ii] == type_name) { + type_idx_map.push_back(ii); + found_element = true; + break; + } + } + if (!found_element && "NULL" == type_name) { + type_idx_map.push_back(type_map.size()); // ghost type + found_element = true; + } + if (!found_element) { + error->all(FLERR, "pair_coeff: element " + type_name + + " not found in the model"); + } + iarg += 1; + } + numb_types = type_idx_map.size(); + if (numb_types < n) { + type_idx_map.resize(n); + for (int ii = numb_types; ii < n; ++ii) { + type_idx_map[ii] = -1; + } + } } - if (vflag) { - virial[0] += 1.0 * dvirial[0] * scale[1][1] * ener_unit_cvt_factor; - virial[1] += 1.0 * dvirial[4] * scale[1][1] * ener_unit_cvt_factor; - virial[2] += 1.0 * dvirial[8] * scale[1][1] * ener_unit_cvt_factor; - virial[3] += 1.0 * dvirial[3] * scale[1][1] * ener_unit_cvt_factor; - virial[4] += 1.0 * dvirial[6] * scale[1][1] * ener_unit_cvt_factor; - virial[5] += 1.0 * dvirial[7] * scale[1][1] * ener_unit_cvt_factor; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { + setflag[i][j] = 1; + scale[i][j] = 1.0; + if (i > numb_types || j > numb_types) { + char warning_msg[1024]; + sprintf(warning_msg, + "Interaction between types %d and %d is set with deepmd, but " + "will be ignored.\n Deepmd model has only %d types, it only " + "computes the mulitbody interaction of types: 1-%d.", + i, j, numb_types, numb_types); + error->warning(FLERR, warning_msg); + } + } } } From dc0f496c4105b9d84e8485221ba1f5389fa13124 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 18:02:36 +0800 Subject: [PATCH 60/94] add #4269 --- source/api_cc/src/DeepSpinTF.cc | 2 ++ source/lmp/pair_deepmd.cpp | 1 + source/lmp/pair_deepspin.cpp | 1 + 3 files changed, 4 insertions(+) diff --git a/source/api_cc/src/DeepSpinTF.cc b/source/api_cc/src/DeepSpinTF.cc index 416fc226ff..924eb7aea5 100644 --- a/source/api_cc/src/DeepSpinTF.cc +++ b/source/api_cc/src/DeepSpinTF.cc @@ -8,6 +8,7 @@ #include "AtomMap.h" #include "common.h" #include "device.h" +#include "neigh_list.h" using namespace tensorflow; using namespace deepmd; @@ -742,6 +743,7 @@ void DeepSpinTF::compute(ENERGYVTYPE& dener, ntypes, ntypes_spin); InputNlist extend_lmp_list(extend_inum, &extend_ilist[0], &extend_numneigh[0], &extend_firstneigh[0]); + extend_lmp_list.set_mask(NEIGHMASK); std::vector fparam; std::vector aparam_; validate_fparam_aparam(nframes, (aparam_nall ? nall : nloc), fparam_, diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index 3351da2aca..9d0402ae4f 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -200,6 +200,7 @@ void PairDeepMD::compute(int eflag, int vflag) { commdata_->nswap, commdata_->sendnum, commdata_->recvnum, commdata_->firstrecv, commdata_->sendlist, commdata_->sendproc, commdata_->recvproc, &world); + lmp_list.set_mask(NEIGHMASK); deepmd_compat::InputNlist extend_lmp_list; if (single_model || multi_models_no_mod_devi) { // cvflag_atom is the right flag for the cvatom matrix diff --git a/source/lmp/pair_deepspin.cpp b/source/lmp/pair_deepspin.cpp index 8c289dcb97..aea410b284 100644 --- a/source/lmp/pair_deepspin.cpp +++ b/source/lmp/pair_deepspin.cpp @@ -209,6 +209,7 @@ void PairDeepSpin::compute(int eflag, int vflag) { commdata_->nswap, commdata_->sendnum, commdata_->recvnum, commdata_->firstrecv, commdata_->sendlist, commdata_->sendproc, commdata_->recvproc, &world); + lmp_list.set_mask(NEIGHMASK); if (single_model || multi_models_no_mod_devi) { // cvflag_atom is the right flag for the cvatom matrix if (!(eflag_atom || cvflag_atom)) { From 8fd95f8a3fe8bfcc99d5765fc317028f5f35238c Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 18:06:13 +0800 Subject: [PATCH 61/94] Update pair_deepmd.cpp --- source/lmp/pair_deepmd.cpp | 8 -------- 1 file changed, 8 deletions(-) diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index 9d0402ae4f..35f67ea014 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -120,10 +120,6 @@ void PairDeepMD::compute(int eflag, int vflag) { int nall = nlocal + nghost; int newton_pair = force->newton_pair; - vector dspin(nall * 3, 0.); - vector dfm(nall * 3, 0.); - double **sp = atom->sp; - double **fm = atom->fm; if (atom->sp_flag) { throw std::runtime_error( "Pair style 'deepmd' does not support spin atoms, please use pair " @@ -342,8 +338,6 @@ void PairDeepMD::compute(int eflag, int vflag) { } vector std_f; vector tmp_avg_f; - vector std_fm; - vector tmp_avg_fm; deep_pot_model_devi.compute_avg(tmp_avg_f, all_force); deep_pot_model_devi.compute_std_f(std_f, tmp_avg_f, all_force); if (out_rel == 1) { @@ -352,7 +346,6 @@ void PairDeepMD::compute(int eflag, int vflag) { double min = numeric_limits::max(), max = 0, avg = 0; ana_st(max, min, avg, std_f, nlocal); double all_f_min = 0, all_f_max = 0, all_f_avg = 0; - double all_fm_min = 0, all_fm_max = 0, all_fm_avg = 0; MPI_Reduce(&min, &all_f_min, 1, MPI_DOUBLE, MPI_MIN, 0, world); MPI_Reduce(&max, &all_f_max, 1, MPI_DOUBLE, MPI_MAX, 0, world); MPI_Reduce(&avg, &all_f_avg, 1, MPI_DOUBLE, MPI_SUM, 0, world); @@ -409,7 +402,6 @@ void PairDeepMD::compute(int eflag, int vflag) { << " " << setw(18) << all_f_avg; } if (out_each == 1) { - // need support for spin atomic force. vector std_f_all(atom->natoms); // Gather std_f and tags tagint *tag = atom->tag; From edb1e9fecd448512c87806da97b3732c44a0cc2b Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 18:13:23 +0800 Subject: [PATCH 62/94] Update DeepSpinTF.cc --- source/api_cc/src/DeepSpinTF.cc | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/source/api_cc/src/DeepSpinTF.cc b/source/api_cc/src/DeepSpinTF.cc index 924eb7aea5..caff84255e 100644 --- a/source/api_cc/src/DeepSpinTF.cc +++ b/source/api_cc/src/DeepSpinTF.cc @@ -8,7 +8,6 @@ #include "AtomMap.h" #include "common.h" #include "device.h" -#include "neigh_list.h" using namespace tensorflow; using namespace deepmd; @@ -743,7 +742,7 @@ void DeepSpinTF::compute(ENERGYVTYPE& dener, ntypes, ntypes_spin); InputNlist extend_lmp_list(extend_inum, &extend_ilist[0], &extend_numneigh[0], &extend_firstneigh[0]); - extend_lmp_list.set_mask(NEIGHMASK); + extend_lmp_list.set_mask(lmp_list.mask); std::vector fparam; std::vector aparam_; validate_fparam_aparam(nframes, (aparam_nall ? nall : nloc), fparam_, From 5c9fda1fbd6ab4344861ad231c0e9f37deca8e2b Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 18:32:47 +0800 Subject: [PATCH 63/94] rm spin args from deeppottf --- source/api_cc/include/DeepPotTF.h | 15 --------------- source/api_cc/src/DeepPotTF.cc | 13 ------------- 2 files changed, 28 deletions(-) diff --git a/source/api_cc/include/DeepPotTF.h b/source/api_cc/include/DeepPotTF.h index b2e7b12487..020a096394 100644 --- a/source/api_cc/include/DeepPotTF.h +++ b/source/api_cc/include/DeepPotTF.h @@ -287,8 +287,6 @@ class DeepPotTF : public DeepPotBackend { const std::vector& aparam, const bool atomic); - void cum_sum(std::map&, std::map&); - private: tensorflow::Session* session; int num_intra_nthreads, num_inter_nthreads; @@ -296,8 +294,6 @@ class DeepPotTF : public DeepPotBackend { bool inited; template VT get_scalar(const std::string& name) const; - template - void get_vector(std::vector& vec, const std::string& name) const; double rcut; int dtype; @@ -306,17 +302,6 @@ class DeepPotTF : public DeepPotBackend { std::string model_version; int ntypes; int ntypes_spin; - int extend_inum; - std::vector extend_ilist; - std::vector extend_numneigh; - std::vector> extend_neigh; - std::vector extend_firstneigh; - // std::vector extend_dcoord; - std::vector extend_dtype; - int extend_nghost; - // for spin systems, search new index of atoms by their old index - std::map new_idx_map; - std::map old_idx_map; int dfparam; int daparam; bool aparam_nall; diff --git a/source/api_cc/src/DeepPotTF.cc b/source/api_cc/src/DeepPotTF.cc index 586bf02021..12c23970e3 100644 --- a/source/api_cc/src/DeepPotTF.cc +++ b/source/api_cc/src/DeepPotTF.cc @@ -511,12 +511,6 @@ VT DeepPotTF::get_scalar(const std::string& name) const { return session_get_scalar(session, name); } -template -void DeepPotTF::get_vector(std::vector& vec, - const std::string& name) const { - session_get_vector(vec, session, name); -} - template void DeepPotTF::validate_fparam_aparam( const int& nframes, @@ -1035,11 +1029,4 @@ void DeepPotTF::computew_mixed_type(std::vector& ener, coord, atype, box, fparam, aparam, atomic); } -void DeepPotTF::cum_sum(std::map& sum, std::map& vec) { - sum[0] = 0; - for (int ii = 1; ii < vec.size(); ++ii) { - sum[ii] = sum[ii - 1] + vec[ii - 1]; - } -} - #endif From 24896f0fe2d69c458cbd02c54967940485def7f0 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 18:34:45 +0800 Subject: [PATCH 64/94] rm black space --- source/api_cc/include/DeepPotTF.h | 1 - source/api_cc/src/DeepPotTF.cc | 3 --- 2 files changed, 4 deletions(-) diff --git a/source/api_cc/include/DeepPotTF.h b/source/api_cc/include/DeepPotTF.h index 020a096394..10d33e8216 100644 --- a/source/api_cc/include/DeepPotTF.h +++ b/source/api_cc/include/DeepPotTF.h @@ -294,7 +294,6 @@ class DeepPotTF : public DeepPotBackend { bool inited; template VT get_scalar(const std::string& name) const; - double rcut; int dtype; double cell_size; diff --git a/source/api_cc/src/DeepPotTF.cc b/source/api_cc/src/DeepPotTF.cc index 12c23970e3..a990cecf8d 100644 --- a/source/api_cc/src/DeepPotTF.cc +++ b/source/api_cc/src/DeepPotTF.cc @@ -962,7 +962,6 @@ void DeepPotTF::computew(std::vector& ener, compute(ener, force, virial, atom_energy, atom_virial, coord, atype, box, fparam, aparam, atomic); } - void DeepPotTF::computew(std::vector& ener, std::vector& force, std::vector& virial, @@ -997,7 +996,6 @@ void DeepPotTF::computew(std::vector& ener, compute(ener, force, virial, atom_energy, atom_virial, coord, atype, box, nghost, inlist, ago, fparam, aparam, atomic); } - void DeepPotTF::computew_mixed_type(std::vector& ener, std::vector& force, std::vector& virial, @@ -1028,5 +1026,4 @@ void DeepPotTF::computew_mixed_type(std::vector& ener, compute_mixed_type(ener, force, virial, atom_energy, atom_virial, nframes, coord, atype, box, fparam, aparam, atomic); } - #endif From ba46f5430eb83dc2710b9636bcb0979212740463 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 18:40:21 +0800 Subject: [PATCH 65/94] rm black space and comment --- source/api_cc/include/DeepPot.h | 5 ----- source/api_cc/include/DeepPotPT.h | 2 -- source/api_cc/src/DeepPot.cc | 19 +++---------------- source/api_cc/src/DeepPotPT.cc | 3 --- 4 files changed, 3 insertions(+), 26 deletions(-) diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h index 06423d38c8..68fdc57b60 100644 --- a/source/api_cc/include/DeepPot.h +++ b/source/api_cc/include/DeepPot.h @@ -88,7 +88,6 @@ class DeepPotBackend : public DeepBaseModelBackend { const std::vector& aparam, const bool atomic) = 0; /** @} */ - /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP. @@ -271,7 +270,6 @@ class DeepPot : public DeepBaseModel { const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); /** @} */ - /** * @brief Evaluate the energy, force and virial by using this DP. * @param[out] ener The system energy. @@ -320,7 +318,6 @@ class DeepPot : public DeepBaseModel { const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); /** @} */ - /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP. @@ -423,7 +420,6 @@ class DeepPot : public DeepBaseModel { const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); /** @} */ - /** * @brief Evaluate the energy, force, and virial with the mixed type *by using this DP. @@ -656,7 +652,6 @@ class DeepPotModelDevi : public DeepBaseModelDevi { const int& ago, const std::vector& fparam = std::vector(), const std::vector& aparam = std::vector()); - /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using these DP models. diff --git a/source/api_cc/include/DeepPotPT.h b/source/api_cc/include/DeepPotPT.h index f440b15a1b..8f69168b5a 100644 --- a/source/api_cc/include/DeepPotPT.h +++ b/source/api_cc/include/DeepPotPT.h @@ -74,7 +74,6 @@ class DeepPotPT : public DeepPotBackend { const std::vector& fparam, const std::vector& aparam, const bool atomic); - /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial *by using this DP. @@ -116,7 +115,6 @@ class DeepPotPT : public DeepPotBackend { const std::vector& fparam, const std::vector& aparam, const bool atomic); - /** * @brief Evaluate the energy, force, and virial with the mixed type *by using this DP. diff --git a/source/api_cc/src/DeepPot.cc b/source/api_cc/src/DeepPot.cc index d8d02aff5c..b47c8a9ba1 100644 --- a/source/api_cc/src/DeepPot.cc +++ b/source/api_cc/src/DeepPot.cc @@ -65,7 +65,6 @@ void DeepPot::init(const std::string& model, dpbase = dp; // make sure the base funtions work } -// no nlist, no atomic : nframe template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, @@ -131,9 +130,7 @@ template void DeepPot::compute(std::vector& dener, const std::vector& dbox, const std::vector& fparam, const std::vector& aparam); -// above: no nlist, no atomic : nframe * precision -// nlist, no atomic : nframe template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, @@ -169,7 +166,7 @@ void DeepPot::compute(std::vector& dener, dp->computew(dener, dforce_, dvirial, datom_energy_, datom_virial_, dcoord_, datype_, dbox, nghost, lmp_list, ago, fparam_, aparam__, false); } -// nlist, no atomic : nframe * precision + template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dvirial, @@ -218,7 +215,6 @@ template void DeepPot::compute(std::vector& dener, const std::vector& fparam, const std::vector& aparam_); -// no nlist, atomic : nframe template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, @@ -293,9 +289,7 @@ template void DeepPot::compute(std::vector& dener, const std::vector& dbox, const std::vector& fparam, const std::vector& aparam); -// above: no nlist, atomic : nframe * precision -// nlist, atomic : nframe template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, @@ -333,7 +327,6 @@ void DeepPot::compute(std::vector& dener, datype_, dbox, nghost, lmp_list, ago, fparam_, aparam__, true); } -// nlist, atomic : nframe * precision template void DeepPot::compute(ENERGYTYPE& dener, std::vector& dforce_, std::vector& dvirial, @@ -595,7 +588,6 @@ void DeepPotModelDevi::init(const std::vector& models, inited = true; } -// no nlist, no atomic template void DeepPotModelDevi::compute(std::vector& all_energy, std::vector>& all_force, @@ -618,7 +610,6 @@ void DeepPotModelDevi::compute(std::vector& all_energy, } } -// no nlist, no atomic: precision template void DeepPotModelDevi::compute( std::vector& all_energy, std::vector>& all_force, @@ -639,7 +630,6 @@ template void DeepPotModelDevi::compute( const std::vector& fparam, const std::vector& aparam); -// no nlist, atomic template void DeepPotModelDevi::compute( std::vector& all_energy, @@ -666,7 +656,7 @@ void DeepPotModelDevi::compute( dbox, fparam, aparam_); } } -// no nlist, atomic: precision + template void DeepPotModelDevi::compute( std::vector& all_energy, std::vector>& all_force, @@ -691,7 +681,6 @@ template void DeepPotModelDevi::compute( const std::vector& fparam, const std::vector& aparam); -// nlist, no atomic template void DeepPotModelDevi::compute(std::vector& all_energy, std::vector>& all_force, @@ -715,7 +704,7 @@ void DeepPotModelDevi::compute(std::vector& all_energy, datype_, dbox, nghost, lmp_list, ago, fparam, aparam_); } } -// nlist, no atomic: precision + template void DeepPotModelDevi::compute( std::vector& all_energy, std::vector>& all_force, @@ -742,7 +731,6 @@ template void DeepPotModelDevi::compute( const std::vector& fparam, const std::vector& aparam); -// nlist, atomic template void DeepPotModelDevi::compute( std::vector& all_energy, @@ -773,7 +761,6 @@ void DeepPotModelDevi::compute( } } -// nlist, atomic : precision template void DeepPotModelDevi::compute( std::vector& all_energy, std::vector>& all_force, diff --git a/source/api_cc/src/DeepPotPT.cc b/source/api_cc/src/DeepPotPT.cc index f8b803bad4..780a8007f3 100644 --- a/source/api_cc/src/DeepPotPT.cc +++ b/source/api_cc/src/DeepPotPT.cc @@ -311,7 +311,6 @@ template void DeepPotPT::compute>( const std::vector& fparam, const std::vector& aparam, const bool atomic); - template void DeepPotPT::compute(ENERGYVTYPE& ener, std::vector& force, @@ -433,7 +432,6 @@ template void DeepPotPT::compute>( const std::vector& fparam, const std::vector& aparam, const bool atomic); - void DeepPotPT::get_type_map(std::string& type_map) { auto ret = module.run_method("get_type_map").toList(); for (const torch::IValue& element : ret) { @@ -513,7 +511,6 @@ void DeepPotPT::computew(std::vector& ener, nghost, inlist, ago, fparam, aparam, atomic); }); } - void DeepPotPT::computew_mixed_type(std::vector& ener, std::vector& force, std::vector& virial, From 809b47150486ffa7e00fc0d3bffc7a5c62d518ae Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 18:44:30 +0800 Subject: [PATCH 66/94] Update DeepPot.h --- source/api_cc/include/DeepPot.h | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h index 68fdc57b60..9411684462 100644 --- a/source/api_cc/include/DeepPot.h +++ b/source/api_cc/include/DeepPot.h @@ -574,8 +574,8 @@ class DeepPotModelDevi : public DeepBaseModelDevi { **/ template void compute(std::vector& all_ener, - std::vector>& all_force, - std::vector>& all_virial, + std::vector >& all_force, + std::vector >& all_virial, const std::vector& coord, const std::vector& atype, const std::vector& box, @@ -607,10 +607,10 @@ class DeepPotModelDevi : public DeepBaseModelDevi { **/ template void compute(std::vector& all_ener, - std::vector>& all_force, - std::vector>& all_virial, - std::vector>& all_atom_energy, - std::vector>& all_atom_virial, + std::vector >& all_force, + std::vector >& all_virial, + std::vector >& all_atom_energy, + std::vector >& all_atom_virial, const std::vector& coord, const std::vector& atype, const std::vector& box, @@ -642,8 +642,8 @@ class DeepPotModelDevi : public DeepBaseModelDevi { **/ template void compute(std::vector& all_ener, - std::vector>& all_force, - std::vector>& all_virial, + std::vector >& all_force, + std::vector >& all_virial, const std::vector& coord, const std::vector& atype, const std::vector& box, @@ -680,10 +680,10 @@ class DeepPotModelDevi : public DeepBaseModelDevi { **/ template void compute(std::vector& all_ener, - std::vector>& all_force, - std::vector>& all_virial, - std::vector>& all_atom_energy, - std::vector>& all_atom_virial, + std::vector >& all_force, + std::vector >& all_virial, + std::vector >& all_atom_energy, + std::vector >& all_atom_virial, const std::vector& coord, const std::vector& atype, const std::vector& box, From 388bb22e6fb4bb6509c2a8b98ad39b58e9117277 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 7 Nov 2024 10:45:47 +0000 Subject: [PATCH 67/94] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/api_cc/include/DeepPot.h | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/source/api_cc/include/DeepPot.h b/source/api_cc/include/DeepPot.h index 9411684462..68fdc57b60 100644 --- a/source/api_cc/include/DeepPot.h +++ b/source/api_cc/include/DeepPot.h @@ -574,8 +574,8 @@ class DeepPotModelDevi : public DeepBaseModelDevi { **/ template void compute(std::vector& all_ener, - std::vector >& all_force, - std::vector >& all_virial, + std::vector>& all_force, + std::vector>& all_virial, const std::vector& coord, const std::vector& atype, const std::vector& box, @@ -607,10 +607,10 @@ class DeepPotModelDevi : public DeepBaseModelDevi { **/ template void compute(std::vector& all_ener, - std::vector >& all_force, - std::vector >& all_virial, - std::vector >& all_atom_energy, - std::vector >& all_atom_virial, + std::vector>& all_force, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, const std::vector& coord, const std::vector& atype, const std::vector& box, @@ -642,8 +642,8 @@ class DeepPotModelDevi : public DeepBaseModelDevi { **/ template void compute(std::vector& all_ener, - std::vector >& all_force, - std::vector >& all_virial, + std::vector>& all_force, + std::vector>& all_virial, const std::vector& coord, const std::vector& atype, const std::vector& box, @@ -680,10 +680,10 @@ class DeepPotModelDevi : public DeepBaseModelDevi { **/ template void compute(std::vector& all_ener, - std::vector >& all_force, - std::vector >& all_virial, - std::vector >& all_atom_energy, - std::vector >& all_atom_virial, + std::vector>& all_force, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, const std::vector& coord, const std::vector& atype, const std::vector& box, From d20d66873fe48e97a658b4120461e1d62274843b Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 19:29:46 +0800 Subject: [PATCH 68/94] resolve conversations --- source/api_c/include/c_api.h | 278 +++++++++++++++++++++++++++++------ source/lmp/pair_deepmd.cpp | 6 +- source/lmp/pair_deepspin.cpp | 6 +- 3 files changed, 239 insertions(+), 51 deletions(-) diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h index 5638126e80..ded6e638ed 100644 --- a/source/api_c/include/c_api.h +++ b/source/api_c/include/c_api.h @@ -99,6 +99,12 @@ const char* DP_NlistCheckOK(DP_Nlist* dp); **/ typedef struct DP_DeepBaseModel DP_DeepBaseModel; +/** + * @brief Delete a Deep Potential Base Model. + * + * @param dp Deep Potential Base Model to delete. + * @since API version 24 + */ extern void DP_DeleteDeepBaseModel(DP_DeepBaseModel* dp); /** @@ -106,6 +112,12 @@ extern void DP_DeleteDeepBaseModel(DP_DeepBaseModel* dp); **/ typedef struct DP_DeepBaseModelDevi DP_DeepBaseModelDevi; +/** + * @brief Delete a Deep Potential Base Model Deviation. + * + * @param dp Deep Potential Base Model Deviation to delete. + * @since API version 24 + */ extern void DP_DeleteDeepBaseModelDevi(DP_DeepBaseModelDevi* dp); /** @@ -155,14 +167,16 @@ extern DP_DeepPot* DP_NewDeepPotWithParam2(const char* c_model, extern void DP_DeleteDeepPot(DP_DeepPot* dp); /** - * @brief The deep potential spin. + * @brief The deep potential spin model. + * @since API version 24 **/ typedef struct DP_DeepSpin DP_DeepSpin; /** * @brief DP constructor with initialization. * @param[in] c_model The name of the frozen model file. - * @returns A pointer to the deep potential. + * @returns A pointer to the deep potential spin model. + * @since API version 24 **/ extern DP_DeepSpin* DP_NewDeepSpin(const char* c_model); @@ -173,7 +187,8 @@ extern DP_DeepSpin* DP_NewDeepSpin(const char* c_model); * @param gpu_rank The rank of the GPU. * @param c_file_content The content of the model file. * @param size_file_content The size of the model file. - * @return DP_DeepSpin* A pointer to the deep potential. + * @return DP_DeepSpin* A pointer to the deep potential spin model. + * @since API version 24 */ extern DP_DeepSpin* DP_NewDeepSpinWithParam2(const char* c_model, const int gpu_rank, @@ -181,9 +196,10 @@ extern DP_DeepSpin* DP_NewDeepSpinWithParam2(const char* c_model, const int size_file_content); /** - * @brief Delete a Deep Potential. + * @brief Delete a Deep Potential Spin Model. * - * @param dp Deep Potential to delete. + * @param dp Deep Potential Spin Model to delete. + * @since API version 24 */ extern void DP_DeleteDeepSpin(DP_DeepSpin* dp); @@ -340,7 +356,7 @@ extern void DP_DeepPotComputeNListf(DP_DeepPot* dp, * @param[in] fparam The frame parameters. The array can be of size nframes x *dim_fparam. * @param[in] aparam The atom parameters. The array can be of size nframes x - *dim_aparam. + * natoms x dim_aparam. * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. * @param[out] virial Output virial. The array should be of size 9. @@ -366,10 +382,10 @@ extern void DP_DeepPotCompute2(DP_DeepPot* dp, double* atomic_virial); /** - * @brief Evaluate the energy, force, magnetic force and virial by using a DP - *with spin input. (double version) + * @brief Evaluate the energy, force, magnetic force and virial by using a DP + * spin model. (double version) * @version 2 - * @param[in] dp The DP to use. + * @param[in] dp The DP spin model to use. * @param[in] nframes The number of frames. * @param[in] natoms The number of atoms. * @param[in] coord The coordinates of atoms. The array should be of size natoms @@ -382,10 +398,11 @@ extern void DP_DeepPotCompute2(DP_DeepPot* dp, * @param[in] fparam The frame parameters. The array can be of size nframes x *dim_fparam. * @param[in] aparam The atom parameters. The array can be of size nframes x - *dim_aparam. + * natoms x dim_aparam. * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. - * @param[out] force_mag The magnetic force on each atom. + * @param[out] force_mag Output magnetic force on each atom. The array should be + * of size natoms x 3. * @param[out] virial Output virial. The array should be of size 9. * @param[out] atomic_energy Output atomic energy. The array should be of size *natoms. @@ -393,6 +410,7 @@ extern void DP_DeepPotCompute2(DP_DeepPot* dp, *natoms x 9. * @warning The output arrays should be allocated before calling this function. *Pass NULL if not required. + * @since API version 24 **/ extern void DP_DeepSpinCompute2(DP_DeepSpin* dp, const int nframes, @@ -424,7 +442,7 @@ extern void DP_DeepSpinCompute2(DP_DeepSpin* dp, * @param[in] fparam The frame parameters. The array can be of size nframes x *dim_fparam. * @param[in] aparam The atom parameters. The array can be of size nframes x - *dim_aparam. + * natoms x dim_aparam. * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. * @param[out] virial Output virial. The array should be of size 9. @@ -451,7 +469,7 @@ extern void DP_DeepPotComputef2(DP_DeepPot* dp, /** * @brief Evaluate the energy, force, magnetic force and virial by using a DP - *with spin input. (float version) + * spin model. (float version) * @version 2 * @param[in] dp The DP to use. * @param[in] nframes The number of frames. @@ -466,10 +484,11 @@ extern void DP_DeepPotComputef2(DP_DeepPot* dp, * @param[in] fparam The frame parameters. The array can be of size nframes x *dim_fparam. * @param[in] aparam The atom parameters. The array can be of size nframes x - *dim_aparam. + * natoms x dim_aparam. * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. - * @param[out] force_mag The magnetic force on each atom. + * @param[out] force_mag Output magnetic force on each atom. The array should be + * of size natoms x 3. * @param[out] virial Output virial. The array should be of size 9. * @param[out] atomic_energy Output atomic energy. The array should be of size *natoms. @@ -477,6 +496,7 @@ extern void DP_DeepPotComputef2(DP_DeepPot* dp, *natoms x 9. * @warning The output arrays should be allocated before calling this function. *Pass NULL if not required. + * @since API version 24 **/ extern void DP_DeepSpinComputef2(DP_DeepSpin* dp, const int nframes, @@ -512,7 +532,7 @@ extern void DP_DeepSpinComputef2(DP_DeepSpin* dp, * @param[in] fparam The frame parameters. The array can be of size nframes x *dim_fparam. * @param[in] aparam The atom parameters. The array can be of size nframes x - *dim_aparam. + * natoms x dim_aparam. * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. * @param[out] virial Output virial. The array should be of size 9. @@ -540,6 +560,40 @@ extern void DP_DeepPotComputeNList2(DP_DeepPot* dp, double* atomic_energy, double* atomic_virial); +/** + * @brief Evaluate the energy, force and virial by using a DP spin model + * with the neighbor list. (double version) + * @version 2 + * @param[in] dp The DP spin model to use. + * @param[in] nframes The number of frames. + * @param[in] natoms The number of atoms. + * @param[in] coord The coordinates of atoms. The array should be of size natoms + *x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be + *of size nframes x natoms x 3. + * @param[in] atype The atom types. The array should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size 9. Pass + *NULL if pbc is not used. + * @param[in] nghost The number of ghost atoms. + * @param[in] nlist The neighbor list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameters. The array can be of size nframes x + *dim_fparam. + * @param[in] aparam The atom parameters. The array can be of size nframes x + * natoms x dim_aparam. + * @param[out] energy Output energy. + * @param[out] force Output force. The array should be of size natoms x 3. + * @param[out] force_mag Output magnetic force on each atom. The array should be + * of size natoms x 3. + * @param[out] virial Output virial. The array should be of size 9. + * @param[out] atomic_energy Output atomic energy. The array should be of size + *natoms. + * @param[out] atomic_virial Output atomic virial. The array should be of size + *natoms x 9. + * @warning The output arrays should be allocated before calling this function. + *Pass NULL if not required. + * @since API version 24 + **/ extern void DP_DeepSpinComputeNList2(DP_DeepSpin* dp, const int nframes, const int natoms, @@ -577,7 +631,7 @@ extern void DP_DeepSpinComputeNList2(DP_DeepSpin* dp, * @param[in] fparam The frame parameters. The array can be of size nframes x *dim_fparam. * @param[in] aparam The atom parameters. The array can be of size nframes x - *dim_aparam. + * natoms x dim_aparam. * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. * @param[out] virial Output virial. The array should be of size 9. @@ -605,6 +659,40 @@ extern void DP_DeepPotComputeNListf2(DP_DeepPot* dp, float* atomic_energy, float* atomic_virial); +/** + * @brief Evaluate the energy, force and virial by using a DP spin model + * with the neighbor list. (float version) + * @version 2 + * @param[in] dp The DP spin model to use. + * @param[in] nframes The number of frames. + * @param[in] natoms The number of atoms. + * @param[in] coord The coordinates of atoms. The array should be of size natoms + *x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be + *of size nframes x natoms x 3. + * @param[in] atype The atom types. The array should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size 9. Pass + *NULL if pbc is not used. + * @param[in] nghost The number of ghost atoms. + * @param[in] nlist The neighbor list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameters. The array can be of size nframes x + *dim_fparam. + * @param[in] aparam The atom parameters. The array can be of size nframes x + * natoms x dim_aparam. + * @param[out] energy Output energy. + * @param[out] force Output force. The array should be of size natoms x 3. + * @param[out] force_mag Output magnetic force on each atom. The array should be + * of size natoms x 3. + * @param[out] virial Output virial. The array should be of size 9. + * @param[out] atomic_energy Output atomic energy. The array should be of size + *natoms. + * @param[out] atomic_virial Output atomic virial. The array should be of size + *natoms x 9. + * @warning The output arrays should be allocated before calling this function. + *Pass NULL if not required. + * @since API version 24 + **/ extern void DP_DeepSpinComputeNListf2(DP_DeepSpin* dp, const int nframes, const int natoms, @@ -639,7 +727,7 @@ extern void DP_DeepSpinComputeNListf2(DP_DeepSpin* dp, * @param[in] fparam The frame parameters. The array can be of size nframes x *dim_fparam. * @param[in] aparam The atom parameters. The array can be of size nframes x - *dim_aparam. + * natoms x dim_aparam. * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. * @param[out] virial Output virial. The array should be of size 9. @@ -678,7 +766,7 @@ extern void DP_DeepPotComputeMixedType(DP_DeepPot* dp, * @param[in] fparam The frame parameters. The array can be of size nframes x *dim_fparam. * @param[in] aparam The atom parameters. The array can be of size nframes x - *dim_aparam. + * natoms x dim_aparam. * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. * @param[out] virial Output virial. The array should be of size 9. @@ -744,6 +832,7 @@ extern void DP_DeleteDeepPotModelDevi(DP_DeepPotModelDevi* dp); /** * @brief The deep potential spin model deviation. + * @since API version 24 **/ typedef struct DP_DeepSpinModelDevi DP_DeepSpinModelDevi; @@ -751,6 +840,7 @@ typedef struct DP_DeepSpinModelDevi DP_DeepSpinModelDevi; * @brief DP spin model deviation constructor with initialization. * @param[in] c_models The array of the name of the frozen model file. * @param[in] nmodels The number of models. + * @since API version 24 **/ extern DP_DeepSpinModelDevi* DP_NewDeepSpinModelDevi(const char** c_models, int n_models); @@ -766,6 +856,7 @@ extern DP_DeepSpinModelDevi* DP_NewDeepSpinModelDevi(const char** c_models, * @param[in] size_file_contents The sizes of the contents of the model file. * @return DP_DeepSpinModelDevi* A pointer to the deep potential model * deviation. + * @since API version 24 */ extern DP_DeepSpinModelDevi* DP_NewDeepSpinModelDeviWithParam( const char** c_model, @@ -779,6 +870,7 @@ extern DP_DeepSpinModelDevi* DP_NewDeepSpinModelDeviWithParam( * @brief Delete a Deep Potential Spin Model Deviation. * * @param dp Deep Potential Spin Model to delete. + * @since API version 24 */ extern void DP_DeleteDeepSpinModelDevi(DP_DeepSpinModelDevi* dp); @@ -1045,6 +1137,39 @@ void DP_DeepPotModelDeviComputeNList2(DP_DeepPotModelDevi* dp, double* atomic_energy, double* atomic_virial); +/** + * @brief Evaluate the energy, force and virial by using a DP spin model deviation + * with neighbor list. (double version) + * @version 2 + * @param[in] dp The DP model deviation to use. + * @param[in] nframes The number of frames. Only support 1 for now. + * @param[in] natoms The number of atoms. + * @param[in] coord The coordinates of atoms. The array should be of size natoms + *x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be + *of size nframes x natoms x 3. + * @param[in] atype The atom types. The array should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size 9. Pass + *NULL if pbc is not used. + * @param[in] nghost The number of ghost atoms. + * @param[in] nlist The neighbor list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameters. The array can be of size nframes x + *dim_fparam. + * @param[in] aparam The atom parameters. The array can be of size nframes x + *natoms x dim_aparam. + * @param[out] energy Output energy. + * @param[out] force Output force. The array should be of size natoms x 3. + * @param[out] force_mag Output magnetic force on each atom. The array should be + * of size natoms x 3. + * @param[out] virial Output virial. The array should be of size 9. + * @param[out] atomic_energy Output atomic energy. The array should be of size + *natoms. + * @param[out] atomic_virial Output atomic virial. The array should be of size + *natoms x 9. + * @warning The output arrays should be allocated before calling this function. + *Pass NULL if not required. + **/ void DP_DeepSpinModelDeviComputeNList2(DP_DeepSpinModelDevi* dp, const int nframes, const int natoms, @@ -1110,6 +1235,39 @@ void DP_DeepPotModelDeviComputeNListf2(DP_DeepPotModelDevi* dp, float* atomic_energy, float* atomic_virial); +/** + * @brief Evaluate the energy, force and virial by using a DP spin model deviation + * with neighbor list. (float version) + * @version 2 + * @param[in] dp The DP model deviation to use. + * @param[in] nframes The number of frames. Only support 1 for now. + * @param[in] natoms The number of atoms. + * @param[in] coord The coordinates of atoms. The array should be of size natoms + *x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be + *of size nframes x natoms x 3. + * @param[in] atype The atom types. The array should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size 9. Pass + *NULL if pbc is not used. + * @param[in] nghost The number of ghost atoms. + * @param[in] nlist The neighbor list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameters. The array can be of size nframes x + *dim_fparam. + * @param[in] aparam The atom parameters. The array can be of size nframes x + *natoms x dim_aparam. + * @param[out] energy Output energy. + * @param[out] force Output force. The array should be of size natoms x 3. + * @param[out] force_mag Output magnetic force on each atom. The array should be + * of size natoms x 3. + * @param[out] virial Output virial. The array should be of size 9. + * @param[out] atomic_energy Output atomic energy. The array should be of size + *natoms. + * @param[out] atomic_virial Output atomic virial. The array should be of size + *natoms x 9. + * @warning The output arrays should be allocated before calling this function. + *Pass NULL if not required. + **/ void DP_DeepSpinModelDeviComputeNListf2(DP_DeepSpinModelDevi* dp, const int nframes, const int natoms, @@ -1134,6 +1292,7 @@ void DP_DeepSpinModelDeviComputeNListf2(DP_DeepSpinModelDevi* dp, * @brief Get the cutoff of a DP. * @param[in] dpbase The DP to use. * @return The cutoff radius. + * @since API version 24 */ double DP_DeepBaseModelGetCutoff(DP_DeepBaseModel* dpbase); @@ -1141,6 +1300,7 @@ double DP_DeepBaseModelGetCutoff(DP_DeepBaseModel* dpbase); * @brief Get the number of types of a DP. * @param[in] dpbase The DP to use. * @return The number of types of the DP. + * @since API version 24 */ int DP_DeepBaseModelGetNumbTypes(DP_DeepBaseModel* dpbase); @@ -1148,6 +1308,7 @@ int DP_DeepBaseModelGetNumbTypes(DP_DeepBaseModel* dpbase); * @brief Get the number of types with spin of a DP. * @param[in] dpbase The DP to use. * @return The number of types with spin of the DP. + * @since API version 24 */ int DP_DeepBaseModelGetNumbTypesSpin(DP_DeepBaseModel* dpbase); @@ -1155,6 +1316,7 @@ int DP_DeepBaseModelGetNumbTypesSpin(DP_DeepBaseModel* dpbase); * @brief Get the dimension of frame parameters of a DP. * @param[in] dpbase The DP to use. * @return The dimension of frame parameters of the DP. + * @since API version 24 */ int DP_DeepBaseModelGetDimFParam(DP_DeepBaseModel* dpbase); @@ -1162,6 +1324,7 @@ int DP_DeepBaseModelGetDimFParam(DP_DeepBaseModel* dpbase); * @brief Get the dimension of atomic parameters of a DP. * @param[in] dpbase The DP to use. * @return The dimension of atomic parameters of the DP. + * @since API version 24 */ int DP_DeepBaseModelGetDimAParam(DP_DeepBaseModel* dpbase); @@ -1172,6 +1335,7 @@ int DP_DeepBaseModelGetDimAParam(DP_DeepBaseModel* dpbase); * @param[in] dpbase The DP to use. * @return true the atomic dimension of atomic parameters is nall * @return false the atomic dimension of atomic parameters is nloc + * @since API version 24 */ bool DP_DeepBaseModelIsAParamNAll(DP_DeepBaseModel* dpbase); @@ -1179,6 +1343,7 @@ bool DP_DeepBaseModelIsAParamNAll(DP_DeepBaseModel* dpbase); * @brief Get the type map of a DP. * @param[in] dpbase The DP to use. * @return The type map of the DP. + * @since API version 24 */ const char* DP_DeepBaseModelGetTypeMap(DP_DeepBaseModel* dpbase); @@ -1187,6 +1352,7 @@ const char* DP_DeepBaseModelGetTypeMap(DP_DeepBaseModel* dpbase); * * @param dpbase The DP to use. * @return const char* error message. + * @since API version 24 */ const char* DP_DeepBaseModelCheckOK(DP_DeepBaseModel* dpbase); @@ -1194,12 +1360,14 @@ const char* DP_DeepBaseModelCheckOK(DP_DeepBaseModel* dpbase); * @brief Get the dimension of frame parameters of a DP Model Deviation. * @param[in] dpbase The DP Model Deviation to use. * @return The dimension of frame parameters of the DP Model Deviation. + * @since API version 24 */ int DP_DeepBaseModelDeviGetDimFParam(DP_DeepBaseModelDevi* dpbase); /** * @brief Get the dimension of atomic parameters of a DP Model Deviation. * @param[in] dpbase The DP Model Deviation to use. * @return The dimension of atomic parameters of the DP Model Deviation. + * @since API version 24 */ int DP_DeepBaseModelDeviGetDimAParam(DP_DeepBaseModelDevi* dpbase); @@ -1210,6 +1378,7 @@ int DP_DeepBaseModelDeviGetDimAParam(DP_DeepBaseModelDevi* dpbase); * @param[in] dpbase The DP Model Deviation to use. * @return true the atomic dimension of atomic parameters is nall * @return false the atomic dimension of atomic parameters is nloc + * @since API version 24 */ bool DP_DeepBaseModelDeviIsAParamNAll(DP_DeepBaseModelDevi* dpbase); @@ -1217,6 +1386,7 @@ bool DP_DeepBaseModelDeviIsAParamNAll(DP_DeepBaseModelDevi* dpbase); * @brief Get the type map of a DP model deviation. * @param[in] dpbase The DP model deviation to use. * @return The cutoff radius. + * @since API version 24 */ double DP_DeepBaseModelDeviGetCutoff(DP_DeepBaseModelDevi* dpbase); @@ -1224,6 +1394,7 @@ double DP_DeepBaseModelDeviGetCutoff(DP_DeepBaseModelDevi* dpbase); * @brief Get the number of types of a DP model deviation. * @param[in] dpbase The DP model deviation to use. * @return The number of types of the DP model deviation. + * @since API version 24 */ int DP_DeepBaseModelDeviGetNumbTypes(DP_DeepBaseModelDevi* dpbase); @@ -1231,6 +1402,7 @@ int DP_DeepBaseModelDeviGetNumbTypes(DP_DeepBaseModelDevi* dpbase); * @brief Get the number of types with spin of a DP model deviation. * @param[in] dpbase The DP model deviation to use. * @return The number of types with spin of the DP model deviation. + * @since API version 24 */ int DP_DeepBaseModelDeviGetNumbTypesSpin(DP_DeepBaseModelDevi* dpbase); @@ -1239,6 +1411,7 @@ int DP_DeepBaseModelDeviGetNumbTypesSpin(DP_DeepBaseModelDevi* dpbase); * * @param dpbase The DP model deviation to use. * @return const char* error message. + * @since API version 24 */ const char* DP_DeepBaseModelDeviCheckOK(DP_DeepBaseModelDevi* dpbase); @@ -1357,37 +1530,42 @@ const char* DP_DeepPotModelDeviCheckOK(DP_DeepPotModelDevi* dp); // DeepSpin methods for c_api /** - * @brief Get the cutoff of a DP. - * @param[in] dp The DP to use. + * @brief Get the cutoff of a DP Spin Model. + * @param[in] dp The DP Spin Model to use. * @return The cutoff radius. + * @since API version 24 */ double DP_DeepSpinGetCutoff(DP_DeepSpin* dp); /** - * @brief Get the number of types of a DP. - * @param[in] dp The DP to use. - * @return The number of types of the DP. + * @brief Get the number of types of a DP Spin Model. + * @param[in] dp The DP Spin Model to use. + * @return The number of types of the DP Spin Model. + * @since API version 24 */ int DP_DeepSpinGetNumbTypes(DP_DeepSpin* dp); /** - * @brief Get the number of types with spin of a DP. - * @param[in] dp The DP to use. - * @return The number of types with spin of the DP. + * @brief Get the number of types with spin of a DP Spin Model. + * @param[in] dp The DP Spin Model to use. + * @return The number of types with spin of the DP Spin Model. + * @since API version 24 */ int DP_DeepSpinGetNumbTypesSpin(DP_DeepSpin* dp); /** - * @brief Get the dimension of frame parameters of a DP. - * @param[in] dp The DP to use. - * @return The dimension of frame parameters of the DP. + * @brief Get the dimension of frame parameters of a DP Spin Model. + * @param[in] dp The DP Spin Model to use. + * @return The dimension of frame parameters of the DP Spin Model. + * @since API version 24 */ int DP_DeepSpinGetDimFParam(DP_DeepSpin* dp); /** - * @brief Get the dimension of atomic parameters of a DP. - * @param[in] dp The DP to use. - * @return The dimension of atomic parameters of the DP. + * @brief Get the dimension of atomic parameters of a DP Spin Model. + * @param[in] dp The DP Spin Model to use. + * @return The dimension of atomic parameters of the DP Spin Model. + * @since API version 24 */ int DP_DeepSpinGetDimAParam(DP_DeepSpin* dp); @@ -1395,37 +1573,42 @@ int DP_DeepSpinGetDimAParam(DP_DeepSpin* dp); * @brief Check whether the atomic dimension of atomic parameters is nall * instead of nloc. * - * @param[in] dp The DP to use. + * @param[in] dp The DP Spin Model to use. * @return true the atomic dimension of atomic parameters is nall * @return false the atomic dimension of atomic parameters is nloc + * @since API version 24 */ bool DP_DeepSpinIsAParamNAll(DP_DeepSpin* dp); /** - * @brief Get the type map of a DP. - * @param[in] dp The DP to use. - * @return The type map of the DP. + * @brief Get the type map of a DP Spin Model. + * @param[in] dp The DP Spin Model to use. + * @return The type map of the DP Spin Model. + * @since API version 24 */ const char* DP_DeepSpinGetTypeMap(DP_DeepSpin* dp); /** * @brief Check if there is any exceptions throw. * - * @param dp The DP to use. + * @param dp The DP Spin Model to use. * @return const char* error message. + * @since API version 24 */ const char* DP_DeepSpinCheckOK(DP_DeepSpin* dp); /** - * @brief Get the dimension of frame parameters of a DP Model Deviation. - * @param[in] dp The DP Model Deviation to use. - * @return The dimension of frame parameters of the DP Model Deviation. + * @brief Get the dimension of frame parameters of a DP Spin Model Deviation. + * @param[in] dp The DP Spin Model Deviation to use. + * @return The dimension of frame parameters of the DP Spin Model Deviation. + * @since API version 24 */ int DP_DeepSpinModelDeviGetDimFParam(DP_DeepSpinModelDevi* dp); /** - * @brief Get the dimension of atomic parameters of a DP Model Deviation. - * @param[in] dp The DP Model Deviation to use. - * @return The dimension of atomic parameters of the DP Model Deviation. + * @brief Get the dimension of atomic parameters of a DP Spin Model Deviation. + * @param[in] dp The DP Spin Model Deviation to use. + * @return The dimension of atomic parameters of the DP Spin Model Deviation. + * @since API version 24 */ int DP_DeepSpinModelDeviGetDimAParam(DP_DeepSpinModelDevi* dp); @@ -1433,9 +1616,10 @@ int DP_DeepSpinModelDeviGetDimAParam(DP_DeepSpinModelDevi* dp); * @brief Check whether the atomic dimension of atomic parameters is nall * instead of nloc. * - * @param[in] dp The DP Model Deviation to use. + * @param[in] dp The DP Spin Model Deviation to use. * @return true the atomic dimension of atomic parameters is nall * @return false the atomic dimension of atomic parameters is nloc + * @since API version 24 */ bool DP_DeepSpinModelDeviIsAParamNAll(DP_DeepSpinModelDevi* dp); @@ -1443,6 +1627,7 @@ bool DP_DeepSpinModelDeviIsAParamNAll(DP_DeepSpinModelDevi* dp); * @brief Get the type map of a DP model deviation. * @param[in] dp The DP model deviation to use. * @return The cutoff radius. + * @since API version 24 */ double DP_DeepSpinModelDeviGetCutoff(DP_DeepSpinModelDevi* dp); @@ -1450,6 +1635,7 @@ double DP_DeepSpinModelDeviGetCutoff(DP_DeepSpinModelDevi* dp); * @brief Get the number of types of a DP model deviation. * @param[in] dp The DP model deviation to use. * @return The number of types of the DP model deviation. + * @since API version 24 */ int DP_DeepSpinModelDeviGetNumbTypes(DP_DeepSpinModelDevi* dp); @@ -1457,6 +1643,7 @@ int DP_DeepSpinModelDeviGetNumbTypes(DP_DeepSpinModelDevi* dp); * @brief Get the number of types with spin of a DP model deviation. * @param[in] dp The DP model deviation to use. * @return The number of types with spin of the DP model deviation. + * @since API version 24 */ int DP_DeepSpinModelDeviGetNumbTypesSpin(DP_DeepSpinModelDevi* dp); @@ -1465,6 +1652,7 @@ int DP_DeepSpinModelDeviGetNumbTypesSpin(DP_DeepSpinModelDevi* dp); * * @param dp The DP model deviation to use. * @return const char* error message. + * @since API version 24 */ const char* DP_DeepSpinModelDeviCheckOK(DP_DeepSpinModelDevi* dp); diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index 35f67ea014..9cd51705d9 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -121,7 +121,7 @@ void PairDeepMD::compute(int eflag, int vflag) { int newton_pair = force->newton_pair; if (atom->sp_flag) { - throw std::runtime_error( + error->all(FLERR, "Pair style 'deepmd' does not support spin atoms, please use pair " "style 'deepspin' instead."); } @@ -850,7 +850,7 @@ int PairDeepMD::pack_reverse_comm(int n, int first, double *buf) { m = 0; last = first + n; if (atom->sp_flag) { - throw std::runtime_error( + error->all(FLERR, "Pair style 'deepmd' does not support spin atoms, please use pair " "style 'deepspin' instead."); } else { @@ -872,7 +872,7 @@ void PairDeepMD::unpack_reverse_comm(int n, int *list, double *buf) { m = 0; if (atom->sp_flag) { - throw std::runtime_error( + error->all(FLERR, "Pair style 'deepmd' does not support spin atoms, please use pair " "style 'deepspin' instead."); } else { diff --git a/source/lmp/pair_deepspin.cpp b/source/lmp/pair_deepspin.cpp index aea410b284..0f2497fb72 100644 --- a/source/lmp/pair_deepspin.cpp +++ b/source/lmp/pair_deepspin.cpp @@ -133,7 +133,7 @@ void PairDeepSpin::compute(int eflag, int vflag) { } } } else { - throw std::runtime_error( + error->all(FLERR, "Pair style 'deepspin' only supports spin atoms, please use pair style " "'deepmd' instead."); } @@ -891,7 +891,7 @@ int PairDeepSpin::pack_reverse_comm(int n, int first, double *buf) { m = 0; last = first + n; if (!atom->sp_flag) { - throw std::runtime_error( + error->all(FLERR, "Pair style 'deepspin' only supports spin atoms, please use pair style " "'deepmd' instead."); } else { @@ -916,7 +916,7 @@ void PairDeepSpin::unpack_reverse_comm(int n, int *list, double *buf) { m = 0; if (!atom->sp_flag) { - throw std::runtime_error( + error->all(FLERR, "Pair style 'deepspin' only supports spin atoms, please use pair style " "'deepmd' instead."); } else { From e09bf5a96198223a73ebaa39ac633b7dc46ed95a Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Thu, 7 Nov 2024 11:31:02 +0000 Subject: [PATCH 69/94] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/api_c/include/c_api.h | 26 +++++++++++++------------- source/lmp/pair_deepmd.cpp | 9 ++++++--- source/lmp/pair_deepspin.cpp | 9 ++++++--- 3 files changed, 25 insertions(+), 19 deletions(-) diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h index ded6e638ed..e3ba57370e 100644 --- a/source/api_c/include/c_api.h +++ b/source/api_c/include/c_api.h @@ -382,7 +382,7 @@ extern void DP_DeepPotCompute2(DP_DeepPot* dp, double* atomic_virial); /** - * @brief Evaluate the energy, force, magnetic force and virial by using a DP + * @brief Evaluate the energy, force, magnetic force and virial by using a DP * spin model. (double version) * @version 2 * @param[in] dp The DP spin model to use. @@ -401,7 +401,7 @@ extern void DP_DeepPotCompute2(DP_DeepPot* dp, * natoms x dim_aparam. * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. - * @param[out] force_mag Output magnetic force on each atom. The array should be + * @param[out] force_mag Output magnetic force on each atom. The array should be * of size natoms x 3. * @param[out] virial Output virial. The array should be of size 9. * @param[out] atomic_energy Output atomic energy. The array should be of size @@ -487,7 +487,7 @@ extern void DP_DeepPotComputef2(DP_DeepPot* dp, * natoms x dim_aparam. * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. - * @param[out] force_mag Output magnetic force on each atom. The array should be + * @param[out] force_mag Output magnetic force on each atom. The array should be * of size natoms x 3. * @param[out] virial Output virial. The array should be of size 9. * @param[out] atomic_energy Output atomic energy. The array should be of size @@ -561,7 +561,7 @@ extern void DP_DeepPotComputeNList2(DP_DeepPot* dp, double* atomic_virial); /** - * @brief Evaluate the energy, force and virial by using a DP spin model + * @brief Evaluate the energy, force and virial by using a DP spin model * with the neighbor list. (double version) * @version 2 * @param[in] dp The DP spin model to use. @@ -583,7 +583,7 @@ extern void DP_DeepPotComputeNList2(DP_DeepPot* dp, * natoms x dim_aparam. * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. - * @param[out] force_mag Output magnetic force on each atom. The array should be + * @param[out] force_mag Output magnetic force on each atom. The array should be * of size natoms x 3. * @param[out] virial Output virial. The array should be of size 9. * @param[out] atomic_energy Output atomic energy. The array should be of size @@ -660,7 +660,7 @@ extern void DP_DeepPotComputeNListf2(DP_DeepPot* dp, float* atomic_virial); /** - * @brief Evaluate the energy, force and virial by using a DP spin model + * @brief Evaluate the energy, force and virial by using a DP spin model * with the neighbor list. (float version) * @version 2 * @param[in] dp The DP spin model to use. @@ -682,7 +682,7 @@ extern void DP_DeepPotComputeNListf2(DP_DeepPot* dp, * natoms x dim_aparam. * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. - * @param[out] force_mag Output magnetic force on each atom. The array should be + * @param[out] force_mag Output magnetic force on each atom. The array should be * of size natoms x 3. * @param[out] virial Output virial. The array should be of size 9. * @param[out] atomic_energy Output atomic energy. The array should be of size @@ -1138,8 +1138,8 @@ void DP_DeepPotModelDeviComputeNList2(DP_DeepPotModelDevi* dp, double* atomic_virial); /** - * @brief Evaluate the energy, force and virial by using a DP spin model deviation - * with neighbor list. (double version) + * @brief Evaluate the energy, force and virial by using a DP spin model + *deviation with neighbor list. (double version) * @version 2 * @param[in] dp The DP model deviation to use. * @param[in] nframes The number of frames. Only support 1 for now. @@ -1160,7 +1160,7 @@ void DP_DeepPotModelDeviComputeNList2(DP_DeepPotModelDevi* dp, *natoms x dim_aparam. * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. - * @param[out] force_mag Output magnetic force on each atom. The array should be + * @param[out] force_mag Output magnetic force on each atom. The array should be * of size natoms x 3. * @param[out] virial Output virial. The array should be of size 9. * @param[out] atomic_energy Output atomic energy. The array should be of size @@ -1236,8 +1236,8 @@ void DP_DeepPotModelDeviComputeNListf2(DP_DeepPotModelDevi* dp, float* atomic_virial); /** - * @brief Evaluate the energy, force and virial by using a DP spin model deviation - * with neighbor list. (float version) + * @brief Evaluate the energy, force and virial by using a DP spin model + *deviation with neighbor list. (float version) * @version 2 * @param[in] dp The DP model deviation to use. * @param[in] nframes The number of frames. Only support 1 for now. @@ -1258,7 +1258,7 @@ void DP_DeepPotModelDeviComputeNListf2(DP_DeepPotModelDevi* dp, *natoms x dim_aparam. * @param[out] energy Output energy. * @param[out] force Output force. The array should be of size natoms x 3. - * @param[out] force_mag Output magnetic force on each atom. The array should be + * @param[out] force_mag Output magnetic force on each atom. The array should be * of size natoms x 3. * @param[out] virial Output virial. The array should be of size 9. * @param[out] atomic_energy Output atomic energy. The array should be of size diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index 9cd51705d9..6d12fda20a 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -121,7 +121,8 @@ void PairDeepMD::compute(int eflag, int vflag) { int newton_pair = force->newton_pair; if (atom->sp_flag) { - error->all(FLERR, + error->all( + FLERR, "Pair style 'deepmd' does not support spin atoms, please use pair " "style 'deepspin' instead."); } @@ -850,7 +851,8 @@ int PairDeepMD::pack_reverse_comm(int n, int first, double *buf) { m = 0; last = first + n; if (atom->sp_flag) { - error->all(FLERR, + error->all( + FLERR, "Pair style 'deepmd' does not support spin atoms, please use pair " "style 'deepspin' instead."); } else { @@ -872,7 +874,8 @@ void PairDeepMD::unpack_reverse_comm(int n, int *list, double *buf) { m = 0; if (atom->sp_flag) { - error->all(FLERR, + error->all( + FLERR, "Pair style 'deepmd' does not support spin atoms, please use pair " "style 'deepspin' instead."); } else { diff --git a/source/lmp/pair_deepspin.cpp b/source/lmp/pair_deepspin.cpp index 0f2497fb72..5e7d4474b9 100644 --- a/source/lmp/pair_deepspin.cpp +++ b/source/lmp/pair_deepspin.cpp @@ -133,7 +133,8 @@ void PairDeepSpin::compute(int eflag, int vflag) { } } } else { - error->all(FLERR, + error->all( + FLERR, "Pair style 'deepspin' only supports spin atoms, please use pair style " "'deepmd' instead."); } @@ -891,7 +892,8 @@ int PairDeepSpin::pack_reverse_comm(int n, int first, double *buf) { m = 0; last = first + n; if (!atom->sp_flag) { - error->all(FLERR, + error->all( + FLERR, "Pair style 'deepspin' only supports spin atoms, please use pair style " "'deepmd' instead."); } else { @@ -916,7 +918,8 @@ void PairDeepSpin::unpack_reverse_comm(int n, int *list, double *buf) { m = 0; if (!atom->sp_flag) { - error->all(FLERR, + error->all( + FLERR, "Pair style 'deepspin' only supports spin atoms, please use pair style " "'deepmd' instead."); } else { From 5f53a46ded7618c9a0b4a6c85424e3d86da1bdbf Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 22:19:54 +0800 Subject: [PATCH 70/94] update docs --- source/api_c/include/c_api.h | 18 +- source/api_c/include/deepmd.hpp | 464 +++++++++++++++++++------------- source/api_c/src/c_api.cc | 40 --- 3 files changed, 281 insertions(+), 241 deletions(-) diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h index e3ba57370e..b214d3c7a9 100644 --- a/source/api_c/include/c_api.h +++ b/source/api_c/include/c_api.h @@ -96,6 +96,7 @@ const char* DP_NlistCheckOK(DP_Nlist* dp); /** * @brief The deep potential base model. + * @since API version 24 **/ typedef struct DP_DeepBaseModel DP_DeepBaseModel; @@ -109,6 +110,7 @@ extern void DP_DeleteDeepBaseModel(DP_DeepBaseModel* dp); /** * @brief The deep potential base model deviation. + * @since API version 24 **/ typedef struct DP_DeepBaseModelDevi DP_DeepBaseModelDevi; @@ -561,8 +563,8 @@ extern void DP_DeepPotComputeNList2(DP_DeepPot* dp, double* atomic_virial); /** - * @brief Evaluate the energy, force and virial by using a DP spin model - * with the neighbor list. (double version) + * @brief Evaluate the energy, force, magnetic force and virial by using a DP + *spin model with the neighbor list. (double version) * @version 2 * @param[in] dp The DP spin model to use. * @param[in] nframes The number of frames. @@ -660,8 +662,8 @@ extern void DP_DeepPotComputeNListf2(DP_DeepPot* dp, float* atomic_virial); /** - * @brief Evaluate the energy, force and virial by using a DP spin model - * with the neighbor list. (float version) + * @brief Evaluate the energy, force, magnetic force and virial by using a DP + *spin model with the neighbor list. (float version) * @version 2 * @param[in] dp The DP spin model to use. * @param[in] nframes The number of frames. @@ -1138,8 +1140,8 @@ void DP_DeepPotModelDeviComputeNList2(DP_DeepPotModelDevi* dp, double* atomic_virial); /** - * @brief Evaluate the energy, force and virial by using a DP spin model - *deviation with neighbor list. (double version) + * @brief Evaluate the energy, force, magnetic force and virial by using a DP + *spin model deviation with neighbor list. (double version) * @version 2 * @param[in] dp The DP model deviation to use. * @param[in] nframes The number of frames. Only support 1 for now. @@ -1236,8 +1238,8 @@ void DP_DeepPotModelDeviComputeNListf2(DP_DeepPotModelDevi* dp, float* atomic_virial); /** - * @brief Evaluate the energy, force and virial by using a DP spin model - *deviation with neighbor list. (float version) + * @brief Evaluate the energy, force, magnetic force and virial by using a DP + *spin model deviation with neighbor list. (float version) * @version 2 * @param[in] dp The DP model deviation to use. * @param[in] nframes The number of frames. Only support 1 for now. diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp index 6d54cbdfa2..ee22cf7ce7 100644 --- a/source/api_c/include/deepmd.hpp +++ b/source/api_c/include/deepmd.hpp @@ -97,59 +97,59 @@ inline void _DP_DeepPotCompute(DP_DeepPot *dp, // support spin template -inline void _DP_DeepPotComputeSP(DP_DeepSpin *dp, - const int nframes, - const int natom, - const FPTYPE *coord, - const FPTYPE *spin, - const int *atype, - const FPTYPE *cell, - const FPTYPE *fparam, - const FPTYPE *aparam, - double *energy, - FPTYPE *force, - FPTYPE *force_mag, - FPTYPE *virial, - FPTYPE *atomic_energy, - FPTYPE *atomic_virial); +inline void _DP_DeepSpinCompute(DP_DeepSpin *dp, + const int nframes, + const int natom, + const FPTYPE *coord, + const FPTYPE *spin, + const int *atype, + const FPTYPE *cell, + const FPTYPE *fparam, + const FPTYPE *aparam, + double *energy, + FPTYPE *force, + FPTYPE *force_mag, + FPTYPE *virial, + FPTYPE *atomic_energy, + FPTYPE *atomic_virial); template <> -inline void _DP_DeepPotComputeSP(DP_DeepSpin *dp, - const int nframes, - const int natom, - const double *coord, - const double *spin, - const int *atype, - const double *cell, - const double *fparam, - const double *aparam, - double *energy, - double *force, - double *force_mag, - double *virial, - double *atomic_energy, - double *atomic_virial) { +inline void _DP_DeepSpinCompute(DP_DeepSpin *dp, + const int nframes, + const int natom, + const double *coord, + const double *spin, + const int *atype, + const double *cell, + const double *fparam, + const double *aparam, + double *energy, + double *force, + double *force_mag, + double *virial, + double *atomic_energy, + double *atomic_virial) { DP_DeepSpinCompute2(dp, nframes, natom, coord, spin, atype, cell, fparam, aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); } template <> -inline void _DP_DeepPotComputeSP(DP_DeepSpin *dp, - const int nframes, - const int natom, - const float *coord, - const float *spin, - const int *atype, - const float *cell, - const float *fparam, - const float *aparam, - double *energy, - float *force, - float *force_mag, - float *virial, - float *atomic_energy, - float *atomic_virial) { +inline void _DP_DeepSpinCompute(DP_DeepSpin *dp, + const int nframes, + const int natom, + const float *coord, + const float *spin, + const int *atype, + const float *cell, + const float *fparam, + const float *aparam, + double *energy, + float *force, + float *force_mag, + float *virial, + float *atomic_energy, + float *atomic_virial) { DP_DeepSpinComputef2(dp, nframes, natom, coord, spin, atype, cell, fparam, aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); @@ -219,68 +219,68 @@ inline void _DP_DeepPotComputeNList(DP_DeepPot *dp, // support spin template -inline void _DP_DeepPotComputeNListSP(DP_DeepSpin *dp, - const int nframes, - const int natom, - const FPTYPE *coord, - const FPTYPE *spin, - const int *atype, - const FPTYPE *cell, - const int nghost, - const DP_Nlist *nlist, - const int ago, - const FPTYPE *fparam, - const FPTYPE *aparam, - double *energy, - FPTYPE *force, - FPTYPE *force_mag, - FPTYPE *virial, - FPTYPE *atomic_energy, - FPTYPE *atomic_virial); +inline void _DP_DeepSpinComputeNList(DP_DeepSpin *dp, + const int nframes, + const int natom, + const FPTYPE *coord, + const FPTYPE *spin, + const int *atype, + const FPTYPE *cell, + const int nghost, + const DP_Nlist *nlist, + const int ago, + const FPTYPE *fparam, + const FPTYPE *aparam, + double *energy, + FPTYPE *force, + FPTYPE *force_mag, + FPTYPE *virial, + FPTYPE *atomic_energy, + FPTYPE *atomic_virial); template <> -inline void _DP_DeepPotComputeNListSP(DP_DeepSpin *dp, - const int nframes, - const int natom, - const double *coord, - const double *spin, - const int *atype, - const double *cell, - const int nghost, - const DP_Nlist *nlist, - const int ago, - const double *fparam, - const double *aparam, - double *energy, - double *force, - double *force_mag, - double *virial, - double *atomic_energy, - double *atomic_virial) { - DP_DeepSpinComputeNList2(dp, nframes, natom, coord, spin, atype, cell, nghost, - nlist, ago, fparam, aparam, energy, force, force_mag, - virial, atomic_energy, atomic_virial); -} - -template <> -inline void _DP_DeepPotComputeNListSP(DP_DeepSpin *dp, +inline void _DP_DeepSpinComputeNList(DP_DeepSpin *dp, const int nframes, const int natom, - const float *coord, - const float *spin, + const double *coord, + const double *spin, const int *atype, - const float *cell, + const double *cell, const int nghost, const DP_Nlist *nlist, const int ago, - const float *fparam, - const float *aparam, + const double *fparam, + const double *aparam, double *energy, - float *force, - float *force_mag, - float *virial, - float *atomic_energy, - float *atomic_virial) { + double *force, + double *force_mag, + double *virial, + double *atomic_energy, + double *atomic_virial) { + DP_DeepSpinComputeNList2(dp, nframes, natom, coord, spin, atype, cell, nghost, + nlist, ago, fparam, aparam, energy, force, force_mag, + virial, atomic_energy, atomic_virial); +} + +template <> +inline void _DP_DeepSpinComputeNList(DP_DeepSpin *dp, + const int nframes, + const int natom, + const float *coord, + const float *spin, + const int *atype, + const float *cell, + const int nghost, + const DP_Nlist *nlist, + const int ago, + const float *fparam, + const float *aparam, + double *energy, + float *force, + float *force_mag, + float *virial, + float *atomic_energy, + float *atomic_virial) { DP_DeepSpinComputeNListf2(dp, nframes, natom, coord, spin, atype, cell, nghost, nlist, ago, fparam, aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); @@ -449,63 +449,63 @@ inline void _DP_DeepPotModelDeviComputeNList(DP_DeepPotModelDevi *dp, } template -inline void _DP_DeepPotModelDeviComputeNListSP(DP_DeepSpinModelDevi *dp, - const int natom, - const FPTYPE *coord, - const FPTYPE *spin, - const int *atype, - const FPTYPE *cell, - const int nghost, - const DP_Nlist *nlist, - const int ago, - const FPTYPE *fparam, - const FPTYPE *aparam, - double *energy, - FPTYPE *force, - FPTYPE *force_mag, - FPTYPE *virial, - FPTYPE *atomic_energy, - FPTYPE *atomic_virial); -template <> -inline void _DP_DeepPotModelDeviComputeNListSP(DP_DeepSpinModelDevi *dp, - const int natom, - const double *coord, - const double *spin, - const int *atype, - const double *cell, - const int nghost, - const DP_Nlist *nlist, - const int ago, - const double *fparam, - const double *aparam, - double *energy, - double *force, - double *force_mag, - double *virial, - double *atomic_energy, - double *atomic_virial) { - DP_DeepSpinModelDeviComputeNList2( - dp, 1, natom, coord, spin, atype, cell, nghost, nlist, ago, fparam, - aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); -} +inline void _DP_DeepSpinModelDeviComputeNList(DP_DeepSpinModelDevi *dp, + const int natom, + const FPTYPE *coord, + const FPTYPE *spin, + const int *atype, + const FPTYPE *cell, + const int nghost, + const DP_Nlist *nlist, + const int ago, + const FPTYPE *fparam, + const FPTYPE *aparam, + double *energy, + FPTYPE *force, + FPTYPE *force_mag, + FPTYPE *virial, + FPTYPE *atomic_energy, + FPTYPE *atomic_virial); template <> -inline void _DP_DeepPotModelDeviComputeNListSP(DP_DeepSpinModelDevi *dp, +inline void _DP_DeepSpinModelDeviComputeNList(DP_DeepSpinModelDevi *dp, const int natom, - const float *coord, - const float *spin, + const double *coord, + const double *spin, const int *atype, - const float *cell, + const double *cell, const int nghost, const DP_Nlist *nlist, const int ago, - const float *fparam, - const float *aparam, + const double *fparam, + const double *aparam, double *energy, - float *force, - float *force_mag, - float *virial, - float *atomic_energy, - float *atomic_virial) { + double *force, + double *force_mag, + double *virial, + double *atomic_energy, + double *atomic_virial) { + DP_DeepSpinModelDeviComputeNList2( + dp, 1, natom, coord, spin, atype, cell, nghost, nlist, ago, fparam, + aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); +} +template <> +inline void _DP_DeepSpinModelDeviComputeNList(DP_DeepSpinModelDevi *dp, + const int natom, + const float *coord, + const float *spin, + const int *atype, + const float *cell, + const int nghost, + const DP_Nlist *nlist, + const int ago, + const float *fparam, + const float *aparam, + double *energy, + float *force, + float *force_mag, + float *virial, + float *atomic_energy, + float *atomic_virial) { DP_DeepSpinModelDeviComputeNListf2( dp, 1, natom, coord, spin, atype, cell, nghost, nlist, ago, fparam, aparam, energy, force, force_mag, virial, atomic_energy, atomic_virial); @@ -1123,33 +1123,6 @@ class DeepPot : public DeepBaseModel { DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); }; - /** - * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, - *and atomic virial by using this DP with spin input. - * @param[out] ener The system energy. - * @param[out] force The force on each atom. - * @param[out] force_mag The magnetic force on each atom. - * @param[out] virial The virial. - * @param[out] atom_energy The atomic energy. - * @param[out] atom_virial The atomic virial. - * @param[in] coord The coordinates of atoms. The array should be of size - *nframes x natoms x 3. - * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should - *be of size nframes x natoms x 3. - * @param[in] atype The atom types. The list should contain natoms ints. - * @param[in] box The cell of the region. The array should be of size nframes - *x 9 (PBC) or empty (no PBC). - * @param[in] fparam The frame parameter. The array can be of size : - * nframes x dim_fparam. - * dim_fparam. Then all frames are assumed to be provided with the same - *fparam. - * @param[in] aparam The atomic parameter The array can be of size : - * nframes x natoms x dim_aparam. - * natoms x dim_aparam. Then all frames are assumed to be provided with the - *same aparam. - * @warning Natoms should not be zero when computing multiple frames. - **/ - /** * @brief Evaluate the energy, force and virial by using this DP with the *neighbor list. @@ -1471,10 +1444,9 @@ class DeepSpin : public DeepBaseModel { dpbase = (DP_DeepBaseModel *)dp; }; - // support spin /** * @brief Evaluate the energy, force, magnetic force and virial by using this - *DP with spin input. + *DP spin model. * @param[out] ener The system energy. * @param[out] force The force on each atom. * @param[out] force_mag The magnetic force on each atom. @@ -1532,15 +1504,15 @@ class DeepSpin : public DeepBaseModel { const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotComputeSP(dp, nframes, natoms, coord_, spin_, atype_, - box_, fparam__, aparam__, ener_, force_, - force_mag_, virial_, nullptr, nullptr); + _DP_DeepSpinCompute(dp, nframes, natoms, coord_, spin_, atype_, + box_, fparam__, aparam__, ener_, force_, + force_mag_, virial_, nullptr, nullptr); DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); }; /** * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, - *and atomic virial by using this DP with spin input. + *and atomic virial by using this DP spin model. * @param[out] ener The system energy. * @param[out] force The force on each atom. * @param[out] force_mag The magnetic force on each atom. @@ -1607,13 +1579,39 @@ class DeepSpin : public DeepBaseModel { const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotComputeSP( + _DP_DeepSpinCompute( dp, nframes, natoms, coord_, spin_, atype_, box_, fparam__, aparam__, ener_, force_, force_mag_, virial_, atomic_ener_, atomic_virial_); DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); }; - // support spin + /** + * @brief Evaluate the energy, force, magnetic force and virial by using this + * DP spin model with the neighbor list. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9 (PBC) or empty (no PBC). + * @param[in] nghost The number of ghost atoms. + * @param[in] nlist The neighbor list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @warning Natoms should not be zero when computing multiple frames. + **/ template void compute( ENERGYVTYPE &ener, @@ -1655,14 +1653,42 @@ class DeepSpin : public DeepBaseModel { aparam); const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotComputeNListSP(dp, nframes, natoms, coord_, spin_, - atype_, box_, nghost, lmp_list.nl, ago, - fparam__, aparam__, ener_, force_, - force_mag_, virial_, nullptr, nullptr); + _DP_DeepSpinComputeNList(dp, nframes, natoms, coord_, spin_, + atype_, box_, nghost, lmp_list.nl, ago, + fparam__, aparam__, ener_, force_, + force_mag_, virial_, nullptr, nullptr); DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); }; - // support spin + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + * and atomic virial by using this DP spin model with the neighbor list. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9 (PBC) or empty (no PBC). + * @param[in] nghost The number of ghost atoms. + * @param[in] nlist The neighbor list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + * @warning Natoms should not be zero when computing multiple frames. + **/ template void compute( ENERGYVTYPE &ener, @@ -1710,7 +1736,7 @@ class DeepSpin : public DeepBaseModel { aparam); const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotComputeNListSP( + _DP_DeepSpinComputeNList( dp, nframes, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, ago, fparam__, aparam__, ener_, force_, force_mag_, virial_, atomic_ener_, atomic_virial_); @@ -2428,7 +2454,32 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { aparam_nall = DP_DeepBaseModelDeviIsAParamNAll((DP_DeepBaseModelDevi *)dp); dpbase = (DP_DeepBaseModelDevi *)dp; }; - // support spin + /** + * @brief Evaluate the energy, force, magnetic force and virial by using this + * DP spin model deviation. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9 (PBC) or empty (no PBC). + * @param[in] nghost The number of ghost atoms. + * @param[in] nlist The neighbor list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + **/ template void compute( std::vector &ener, @@ -2474,7 +2525,7 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { aparam); const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotModelDeviComputeNListSP( + _DP_DeepSpinModelDeviComputeNList( dp, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, ago, fparam__, aparam__, ener_, force_, force_mag_, virial_, nullptr, nullptr); @@ -2501,7 +2552,34 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { } }; - // support spin + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + * and atomic virial by using this DP spin model deviation. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9 (PBC) or empty (no PBC). + * @param[in] nghost The number of ghost atoms. + * @param[in] nlist The neighbor list. + * @param[in] ago Update the internal neighbour list if ago is 0. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + **/ template void compute( std::vector &ener, @@ -2554,7 +2632,7 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { aparam); const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; - _DP_DeepPotModelDeviComputeNListSP( + _DP_DeepSpinModelDeviComputeNList( dp, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, ago, fparam__, aparam__, ener_, force_, force_mag_, virial_, atomic_ener_, atomic_virial_); diff --git a/source/api_c/src/c_api.cc b/source/api_c/src/c_api.cc index e42fa16e93..5f453cccd1 100644 --- a/source/api_c/src/c_api.cc +++ b/source/api_c/src/c_api.cc @@ -1722,26 +1722,6 @@ void DP_DeepPotModelDeviComputeNList(DP_DeepPotModelDevi* dp, force, virial, atomic_energy, atomic_virial); } -void DP_DeepSpinModelDeviComputeNListSP(DP_DeepSpinModelDevi* dp, - const int natoms, - const double* coord, - const double* spin, - const int* atype, - const double* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - double* energy, - double* force, - double* force_mag, - double* virial, - double* atomic_energy, - double* atomic_virial) { - DP_DeepSpinModelDeviComputeNList_variant( - dp, 1, natoms, coord, spin, atype, cell, nghost, nlist, ago, NULL, NULL, - energy, force, force_mag, virial, atomic_energy, atomic_virial); -} - void DP_DeepPotModelDeviComputeNListf(DP_DeepPotModelDevi* dp, const int natoms, const float* coord, @@ -1760,26 +1740,6 @@ void DP_DeepPotModelDeviComputeNListf(DP_DeepPotModelDevi* dp, force, virial, atomic_energy, atomic_virial); } -void DP_DeepSpinModelDeviComputeNListfSP(DP_DeepSpinModelDevi* dp, - const int natoms, - const float* coord, - const float* spin, - const int* atype, - const float* cell, - const int nghost, - const DP_Nlist* nlist, - const int ago, - double* energy, - float* force, - float* force_mag, - float* virial, - float* atomic_energy, - float* atomic_virial) { - DP_DeepSpinModelDeviComputeNList_variant( - dp, 1, natoms, coord, spin, atype, cell, nghost, nlist, ago, NULL, NULL, - energy, force, force_mag, virial, atomic_energy, atomic_virial); -} - void DP_DeepPotModelDeviComputeNList2(DP_DeepPotModelDevi* dp, const int nframes, const int natoms, From 223502de67482793970c444a88e54ddbebb62b26 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Thu, 7 Nov 2024 22:28:49 +0800 Subject: [PATCH 71/94] Update deepmd.hpp --- source/api_c/include/deepmd.hpp | 64 ++++++++++++++++----------------- 1 file changed, 32 insertions(+), 32 deletions(-) diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp index ee22cf7ce7..37a2d89aa1 100644 --- a/source/api_c/include/deepmd.hpp +++ b/source/api_c/include/deepmd.hpp @@ -993,10 +993,10 @@ class DeepPot : public DeepBaseModel { } dp = DP_NewDeepPotWithParam2(model.c_str(), gpu_rank, file_content.c_str(), file_content.size()); - DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); - dfparam = DP_DeepBaseModelGetDimFParam((DP_DeepBaseModel *)dp); - daparam = DP_DeepBaseModelGetDimAParam((DP_DeepBaseModel *)dp); - aparam_nall = DP_DeepBaseModelIsAParamNAll((DP_DeepBaseModel *)dp); + DP_CHECK_OK(DP_DeepPotCheckOK, dp); + dfparam = DP_DeepPotGetDimFParam(dp); + daparam = DP_DeepPotGetDimAParam(dp); + aparam_nall = DP_DeepPotIsAParamNAll(dp); dpbase = (DP_DeepBaseModel *)dp; }; @@ -1054,7 +1054,7 @@ class DeepPot : public DeepBaseModel { _DP_DeepPotCompute(dp, nframes, natoms, coord_, atype_, box_, fparam__, aparam__, ener_, force_, virial_, nullptr, nullptr); - DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); + DP_CHECK_OK(DP_DeepPotCheckOK, dp); }; /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial @@ -1120,7 +1120,7 @@ class DeepPot : public DeepBaseModel { _DP_DeepPotCompute(dp, nframes, natoms, coord_, atype_, box_, fparam__, aparam__, ener_, force_, virial_, atomic_ener_, atomic_virial_); - DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); + DP_CHECK_OK(DP_DeepPotCheckOK, dp); }; /** @@ -1187,7 +1187,7 @@ class DeepPot : public DeepBaseModel { _DP_DeepPotComputeNList( dp, nframes, natoms, coord_, atype_, box_, nghost, lmp_list.nl, ago, fparam__, aparam__, ener_, force_, virial_, nullptr, nullptr); - DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); + DP_CHECK_OK(DP_DeepPotCheckOK, dp); }; /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial @@ -1263,7 +1263,7 @@ class DeepPot : public DeepBaseModel { box_, nghost, lmp_list.nl, ago, fparam__, aparam__, ener_, force_, virial_, atomic_ener_, atomic_virial_); - DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); + DP_CHECK_OK(DP_DeepPotCheckOK, dp); }; /** * @brief Evaluate the energy, force and virial by using this DP with the @@ -1320,7 +1320,7 @@ class DeepPot : public DeepBaseModel { _DP_DeepPotComputeMixedType(dp, nframes, natoms, coord_, atype_, box_, fparam__, aparam__, ener_, force_, virial_, nullptr, nullptr); - DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); + DP_CHECK_OK(DP_DeepPotCheckOK, dp); }; /** * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial @@ -1386,7 +1386,7 @@ class DeepPot : public DeepBaseModel { _DP_DeepPotComputeMixedType( dp, nframes, natoms, coord_, atype_, box_, fparam__, aparam__, ener_, force_, virial_, atomic_ener_, atomic_virial_); - DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); + DP_CHECK_OK(DP_DeepPotCheckOK, dp); }; private: @@ -1437,10 +1437,10 @@ class DeepSpin : public DeepBaseModel { } dp = DP_NewDeepSpinWithParam2(model.c_str(), gpu_rank, file_content.c_str(), file_content.size()); - DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); - dfparam = DP_DeepBaseModelGetDimFParam((DP_DeepBaseModel *)dp); - daparam = DP_DeepBaseModelGetDimAParam((DP_DeepBaseModel *)dp); - aparam_nall = DP_DeepBaseModelIsAParamNAll((DP_DeepBaseModel *)dp); + DP_CHECK_OK(DP_DeepSpinCheckOK, dp); + dfparam = DP_DeepSpinGetDimFParam(dp); + daparam = DP_DeepSpinGetDimAParam(dp); + aparam_nall = DP_DeepSpinIsAParamNAll(dp); dpbase = (DP_DeepBaseModel *)dp; }; @@ -1507,7 +1507,7 @@ class DeepSpin : public DeepBaseModel { _DP_DeepSpinCompute(dp, nframes, natoms, coord_, spin_, atype_, box_, fparam__, aparam__, ener_, force_, force_mag_, virial_, nullptr, nullptr); - DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); + DP_CHECK_OK(DP_DeepSpinCheckOK, dp); }; /** @@ -1582,7 +1582,7 @@ class DeepSpin : public DeepBaseModel { _DP_DeepSpinCompute( dp, nframes, natoms, coord_, spin_, atype_, box_, fparam__, aparam__, ener_, force_, force_mag_, virial_, atomic_ener_, atomic_virial_); - DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); + DP_CHECK_OK(DP_DeepSpinCheckOK, dp); }; /** @@ -1657,7 +1657,7 @@ class DeepSpin : public DeepBaseModel { atype_, box_, nghost, lmp_list.nl, ago, fparam__, aparam__, ener_, force_, force_mag_, virial_, nullptr, nullptr); - DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); + DP_CHECK_OK(DP_DeepSpinCheckOK, dp); }; /** @@ -1740,7 +1740,7 @@ class DeepSpin : public DeepBaseModel { dp, nframes, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, ago, fparam__, aparam__, ener_, force_, force_mag_, virial_, atomic_ener_, atomic_virial_); - DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp); + DP_CHECK_OK(DP_DeepSpinCheckOK, dp); }; private: @@ -2015,11 +2015,11 @@ class DeepPotModelDevi : public DeepBaseModelDevi { dp = DP_NewDeepPotModelDeviWithParam( cstrings.data(), cstrings.size(), gpu_rank, c_file_contents.data(), c_file_contents.size(), size_file_contents.data()); - DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); + DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp); numb_models = models.size(); - dfparam = DP_DeepBaseModelDeviGetDimFParam((DP_DeepBaseModelDevi *)dp); - daparam = DP_DeepBaseModelDeviGetDimAParam((DP_DeepBaseModelDevi *)dp); - aparam_nall = DP_DeepBaseModelDeviIsAParamNAll((DP_DeepBaseModelDevi *)dp); + dfparam = DP_DeepPotModelDeviGetDimFParam(dp); + daparam = DP_DeepPotModelDeviGetDimAParam(dp); + aparam_nall = DP_DeepPotModelDeviIsAParamNAll(dp); dpbase = (DP_DeepBaseModelDevi *)dp; }; @@ -2082,7 +2082,7 @@ class DeepPotModelDevi : public DeepBaseModelDevi { _DP_DeepPotModelDeviCompute(dp, natoms, coord_, atype_, box_, fparam__, aparam__, ener_, force_, virial_, nullptr, nullptr); - DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); + DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp); // reshape ener.resize(numb_models); @@ -2167,7 +2167,7 @@ class DeepPotModelDevi : public DeepBaseModelDevi { _DP_DeepPotModelDeviCompute( dp, natoms, coord_, atype_, box_, fparam__, aparam__, ener_, force_, virial_, atomic_ener_, atomic_virial_); - DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); + DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp); // reshape ener.resize(numb_models); @@ -2264,7 +2264,7 @@ class DeepPotModelDevi : public DeepBaseModelDevi { _DP_DeepPotModelDeviComputeNList( dp, natoms, coord_, atype_, box_, nghost, lmp_list.nl, ago, fparam__, aparam__, ener_, force_, virial_, nullptr, nullptr); - DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); + DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp); // reshape ener.resize(numb_models); @@ -2358,7 +2358,7 @@ class DeepPotModelDevi : public DeepBaseModelDevi { _DP_DeepPotModelDeviComputeNList( dp, natoms, coord_, atype_, box_, nghost, lmp_list.nl, ago, fparam__, aparam__, ener_, force_, virial_, atomic_ener_, atomic_virial_); - DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); + DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp); // reshape ener.resize(numb_models); @@ -2447,11 +2447,11 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { dp = DP_NewDeepSpinModelDeviWithParam( cstrings.data(), cstrings.size(), gpu_rank, c_file_contents.data(), c_file_contents.size(), size_file_contents.data()); - DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); + DP_CHECK_OK(DP_DeepSpinModelDeviCheckOK, dp); numb_models = models.size(); - dfparam = DP_DeepBaseModelDeviGetDimFParam((DP_DeepBaseModelDevi *)dp); - daparam = DP_DeepBaseModelDeviGetDimAParam((DP_DeepBaseModelDevi *)dp); - aparam_nall = DP_DeepBaseModelDeviIsAParamNAll((DP_DeepBaseModelDevi *)dp); + dfparam = DP_DeepSpinModelDeviGetDimFParam(dp); + daparam = DP_DeepSpinModelDeviGetDimAParam(dp); + aparam_nall = DP_DeepSpinModelDeviIsAParamNAll(dp); dpbase = (DP_DeepBaseModelDevi *)dp; }; /** @@ -2529,7 +2529,7 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { dp, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, ago, fparam__, aparam__, ener_, force_, force_mag_, virial_, nullptr, nullptr); - DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); + DP_CHECK_OK(DP_DeepSpinModelDeviCheckOK, dp); // reshape ener.resize(numb_models); force.resize(numb_models); @@ -2636,7 +2636,7 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { dp, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, ago, fparam__, aparam__, ener_, force_, force_mag_, virial_, atomic_ener_, atomic_virial_); - DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp); + DP_CHECK_OK(DP_DeepSpinModelDeviCheckOK, dp); // reshape ener.resize(numb_models); force.resize(numb_models); From 121509764e9f6b6c663eff2a43cc88267982fb06 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Fri, 8 Nov 2024 19:46:20 +0800 Subject: [PATCH 72/94] add uts --- source/api_c/tests/test_deepspin_a.cc | 325 ++++++++++++++++++++++ source/api_c/tests/test_deepspin_a_hpp.cc | 239 ++++++++++++++++ 2 files changed, 564 insertions(+) create mode 100644 source/api_c/tests/test_deepspin_a.cc create mode 100644 source/api_c/tests/test_deepspin_a_hpp.cc diff --git a/source/api_c/tests/test_deepspin_a.cc b/source/api_c/tests/test_deepspin_a.cc new file mode 100644 index 0000000000..2f0c0d52fd --- /dev/null +++ b/source/api_c/tests/test_deepspin_a.cc @@ -0,0 +1,325 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#include + +#include +#include + +#include "c_api.h" + +class TestInferDeepSpinA : public ::testing::Test { + protected: + double coord[12] = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + float coordf[12] = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + double spin[12] = {0., 0., 1.2737, 0., 0., 1.2737, 0., 0., 0., 0., 0., 0.}; + float spinf[12] = {0., 0., 1.2737, 0., 0., 1.2737, 0., 0., 0., 0., 0., 0.}; + int atype[4] = {0, 0, 1, 1}; + double box[9] = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; + float boxf[9] = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; + std::vector expected_e = {-7.314365618560289, -7.313531316181837, + -2.8980532245013997, -2.897373810282277}; + std::vector expected_f = { + 0.0275132293555514, -0.0112057401883111, -0.0212278132621243, + -0.0229926640905535, 0.0114378553363334, 0.019670014885563, + 0.0086502856137601, 0.0088926283192558, -0.0127014507822769, + -0.013170850878758, -0.009124743467278, 0.0142592491588383}; + std::vector expected_fm = { + 0.0066245455049449, -0.0023055088004378, 0.0294608578045521, + -0.0041979452385972, 0.0025775020220167, 0.0316295420619988, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; + int natoms; + double expected_tot_e; + // std::vector expected_tot_v; + + DP_DeepSpin* dp; + + void SetUp() override { + const char* file_name = "../../tests/infer/deepspin_nlist.pbtxt"; + const char* model_file = "deepspin_nlist.pb"; + DP_ConvertPbtxtToPb(file_name, model_file); + + dp = DP_NewDeepSpin(model_file); + + natoms = expected_e.size(); + EXPECT_EQ(natoms * 3, expected_f.size()); + EXPECT_EQ(natoms * 3, expected_fm.size()); + // EXPECT_EQ(natoms * 9, expected_v.size()); + expected_tot_e = 0.; + // expected_tot_v.resize(9); + // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); + for (int ii = 0; ii < natoms; ++ii) { + expected_tot_e += expected_e[ii]; + } + // for (int ii = 0; ii < natoms; ++ii) { + // for (int dd = 0; dd < 9; ++dd) { + // expected_tot_v[dd] += expected_v[ii * 9 + dd]; + // } + // } + }; + + void TearDown() override { + remove("deepspin_nlist.pb"); + DP_DeleteDeepSpin(dp); + }; +}; + +TEST_F(TestInferDeepSpinA, double_infer) { + double* ener_ = new double; + double* force_ = new double[natoms * 3]; + double* force_mag_ = new double[natoms * 3]; + double* virial_ = new double[9]; + double* atomic_ener_ = new double[natoms]; + double* atomic_virial_ = new double[natoms * 9]; + + DP_DeepSpinCompute2(dp, 1, natoms, coord, spin, atype, box, nullptr, nullptr, + ener_, force_, force_mag_, virial_, atomic_ener_, + atomic_virial_); + + double ener = *ener_; + std::vector force(force_, force_ + natoms * 3); + std::vector force_mag(force_mag_, force_mag_ + natoms * 3); + // std::vector virial(virial_, virial_ + 9); + std::vector atomic_ener(atomic_ener_, atomic_ener_ + natoms); + // std::vector atomic_virial(atomic_virial_, + // atomic_virial_ + natoms * 9); + + EXPECT_LT(fabs(ener - expected_tot_e), 1e-10); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), 1e-10); + } + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), 1e-10); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), 1e-10); + // } + for (int ii = 0; ii < natoms; ++ii) { + EXPECT_LT(fabs(atomic_ener[ii] - expected_e[ii]), 1e-10); + } + // for (int ii = 0; ii < natoms * 9; ++ii) { + // EXPECT_LT(fabs(atomic_virial[ii] - expected_v[ii]), 1e-10); + // } + + delete ener_; + delete[] force_; + delete[] force_mag_; + delete[] virial_; + delete[] atomic_ener_; + delete[] atomic_virial_; +} + +TEST_F(TestInferDeepSpinA, float_infer) { + double* ener_ = new double; + float* force_ = new float[natoms * 3]; + float* force_mag_ = new float[natoms * 3]; + float* virial_ = new float[9]; + float* atomic_ener_ = new float[natoms]; + float* atomic_virial_ = new float[natoms * 9]; + + DP_DeepSpinComputef2(dp, 1, natoms, coordf, spinf, atype, boxf, nullptr, + nullptr, ener_, force_, force_mag_, virial_, + atomic_ener_, atomic_virial_); + + double ener = *ener_; + std::vector force(force_, force_ + natoms * 3); + std::vector force_mag(force_mag_, force_mag_ + natoms * 3); + // std::vector virial(virial_, virial_ + 9); + std::vector atomic_ener(atomic_ener_, atomic_ener_ + natoms); + // std::vector atomic_virial(atomic_virial_, + // atomic_virial_ + natoms * 9); + + EXPECT_LT(fabs(ener - expected_tot_e), 1e-6); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), 1e-6); + } + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), 1e-6); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), 1e-6); + // } + for (int ii = 0; ii < natoms; ++ii) { + EXPECT_LT(fabs(atomic_ener[ii] - expected_e[ii]), 1e-5); + } + // for (int ii = 0; ii < natoms * 9; ++ii) { + // EXPECT_LT(fabs(atomic_virial[ii] - expected_v[ii]), 1e-6); + // } + + delete ener_; + delete[] force_; + delete[] force_mag_; + delete[] virial_; + delete[] atomic_ener_; + delete[] atomic_virial_; +} + +TEST_F(TestInferDeepSpinA, cutoff) { + double cutoff = DP_DeepSpinGetCutoff(dp); + EXPECT_EQ(cutoff, 6.0); +} + +TEST_F(TestInferDeepSpinA, numb_types) { + int numb_types = DP_DeepSpinGetNumbTypes(dp); + EXPECT_EQ(numb_types, 2); +} + +TEST_F(TestInferDeepSpinA, numb_types_spin) { + int numb_types_spin = DP_DeepSpinGetNumbTypesSpin(dp); + EXPECT_EQ(numb_types_spin, 1); +} + +TEST_F(TestInferDeepSpinA, type_map) { + const char* type_map = DP_DeepSpinGetTypeMap(dp); + char expected_type_map[] = "O H"; + EXPECT_EQ(strcmp(type_map, expected_type_map), 0); + DP_DeleteChar(type_map); +} + +class TestInferDeepSpinANoPBC : public ::testing::Test { + protected: + double coord[12] = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + float coordf[12] = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + double spin[12] = {0., 0., 1.2737, 0., 0., 1.2737, 0., 0., 0., 0., 0., 0.}; + float spinf[12] = {0., 0., 1.2737, 0., 0., 1.2737, 0., 0., 0., 0., 0., 0.}; + int atype[4] = {0, 0, 1, 1}; + std::vector expected_e = {-7.313160384523243, -7.312173646552338, + -2.8984477845267067, -2.8984477845267067}; + std::vector expected_f = { + 0.0277100137316238, -0.0116082489956803, -0.0211484273275705, + -0.0277100137316238, 0.0116082489956803, 0.0211484273275705, + 0.0097588349924651, 0.0091168063745397, -0.0133541952528469, + -0.0097588349924651, -0.0091168063745397, 0.0133541952528469}; + std::vector expected_fm = { + 0.0058990325687816, -0.0024712163463815, 0.0296682261295907, + -0.0060028470719556, 0.0025147062058193, 0.0321884178873188, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; + int natoms; + double expected_tot_e; + // std::vector expected_tot_v; + + DP_DeepSpin* dp; + + void SetUp() override { + const char* file_name = "../../tests/infer/deepspin_nlist.pbtxt"; + const char* model_file = "deepspin_nlist.pb"; + DP_ConvertPbtxtToPb(file_name, model_file); + + dp = DP_NewDeepSpin(model_file); + + natoms = expected_e.size(); + EXPECT_EQ(natoms * 3, expected_f.size()); + EXPECT_EQ(natoms * 3, expected_fm.size()); + // EXPECT_EQ(natoms * 9, expected_v.size()); + expected_tot_e = 0.; + // expected_tot_v.resize(9); + // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); + for (int ii = 0; ii < natoms; ++ii) { + expected_tot_e += expected_e[ii]; + } + // for (int ii = 0; ii < natoms; ++ii) { + // for (int dd = 0; dd < 9; ++dd) { + // expected_tot_v[dd] += expected_v[ii * 9 + dd]; + // } + // } + }; + + void TearDown() override { + remove("deepspin_nlist.pb"); + DP_DeleteDeepSpin(dp); + }; +}; + +TEST_F(TestInferDeepSpinANoPBC, double_infer) { + double* ener_ = new double; + double* force_ = new double[natoms * 3]; + double* force_mag_ = new double[natoms * 3]; + double* virial_ = new double[9]; + double* atomic_ener_ = new double[natoms]; + double* atomic_virial_ = new double[natoms * 9]; + + DP_DeepSpinCompute2(dp, 1, natoms, coord, spin, atype, nullptr, nullptr, + nullptr, ener_, force_, force_mag_, virial_, atomic_ener_, + atomic_virial_); + + double ener = *ener_; + std::vector force(force_, force_ + natoms * 3); + std::vector force_mag(force_mag_, force_mag_ + natoms * 3); + // std::vector virial(virial_, virial_ + 9); + std::vector atomic_ener(atomic_ener_, atomic_ener_ + natoms); + // std::vector atomic_virial(atomic_virial_, + // atomic_virial_ + natoms * 9); + + EXPECT_LT(fabs(ener - expected_tot_e), 1e-10); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), 1e-10); + } + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), 1e-10); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), 1e-10); + // } + for (int ii = 0; ii < natoms; ++ii) { + EXPECT_LT(fabs(atomic_ener[ii] - expected_e[ii]), 1e-10); + } + // for (int ii = 0; ii < natoms * 9; ++ii) { + // EXPECT_LT(fabs(atomic_virial[ii] - expected_v[ii]), 1e-10); + // } + + delete ener_; + delete[] force_; + delete[] force_mag_; + delete[] virial_; + delete[] atomic_ener_; + delete[] atomic_virial_; +} + +TEST_F(TestInferDeepSpinANoPBC, float_infer) { + double* ener_ = new double; + float* force_ = new float[natoms * 3]; + float* force_mag_ = new float[natoms * 3]; + float* virial_ = new float[9]; + float* atomic_ener_ = new float[natoms]; + float* atomic_virial_ = new float[natoms * 9]; + + DP_DeepSpinComputef2(dp, 1, natoms, coordf, spinf, atype, nullptr, nullptr, + nullptr, ener_, force_, force_mag_, virial_, + atomic_ener_, atomic_virial_); + + double ener = *ener_; + std::vector force(force_, force_ + natoms * 3); + std::vector force_mag(force_mag_, force_mag_ + natoms * 3); + // std::vector virial(virial_, virial_ + 9); + std::vector atomic_ener(atomic_ener_, atomic_ener_ + natoms); + // std::vector atomic_virial(atomic_virial_, + // atomic_virial_ + natoms * 9); + + EXPECT_LT(fabs(ener - expected_tot_e), 1e-6); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), 1e-6); + } + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), 1e-6); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), 1e-6); + // } + for (int ii = 0; ii < natoms; ++ii) { + EXPECT_LT(fabs(atomic_ener[ii] - expected_e[ii]), 1e-5); + } + // for (int ii = 0; ii < natoms * 9; ++ii) { + // EXPECT_LT(fabs(atomic_virial[ii] - expected_v[ii]), 1e-6); + // } + + delete ener_; + delete[] force_; + delete[] force_mag_; + delete[] virial_; + delete[] atomic_ener_; + delete[] atomic_virial_; +} diff --git a/source/api_c/tests/test_deepspin_a_hpp.cc b/source/api_c/tests/test_deepspin_a_hpp.cc new file mode 100644 index 0000000000..36f8d7c289 --- /dev/null +++ b/source/api_c/tests/test_deepspin_a_hpp.cc @@ -0,0 +1,239 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#include + +#include +#include +#include +#include + +#include "deepmd.hpp" +#include "test_utils.h" + +template +class TestInferDeepSpinAHPP : public ::testing::Test { + protected: + std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + std::vector spin = {0., 0., 1.2737, 0., 0., 1.2737, + 0., 0., 0., 0., 0., 0.}; + std::vector atype = {0, 0, 1, 1}; + std::vector box = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; + std::vector expected_e = {-7.314365618560289, -7.313531316181837, + -2.8980532245013997, -2.897373810282277}; + std::vector expected_f = { + 0.0275132293555514, -0.0112057401883111, -0.0212278132621243, + -0.0229926640905535, 0.0114378553363334, 0.019670014885563, + 0.0086502856137601, 0.0088926283192558, -0.0127014507822769, + -0.013170850878758, -0.009124743467278, 0.0142592491588383}; + std::vector expected_fm = { + 0.0066245455049449, -0.0023055088004378, 0.0294608578045521, + -0.0041979452385972, 0.0025775020220167, 0.0316295420619988, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; + unsigned int natoms; + double expected_tot_e; + // std::vector expected_tot_v; + + deepmd::hpp::DeepSpin dp; + + void SetUp() override { + std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; + deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deepspin_nlist.pbtxt", + "deepspin_nlist.pb"); + + dp.init("deepspin_nlist.pb"); + + natoms = expected_e.size(); + EXPECT_EQ(natoms * 3, expected_f.size()); + EXPECT_EQ(natoms * 3, expected_fm.size()); + // EXPECT_EQ(natoms * 9, expected_v.size()); + expected_tot_e = 0.; + // expected_tot_v.resize(9); + // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); + for (unsigned int ii = 0; ii < natoms; ++ii) { + expected_tot_e += expected_e[ii]; + } + // for (unsigned int ii = 0; ii < natoms; ++ii) { + // for (int dd = 0; dd < 9; ++dd) { + // expected_tot_v[dd] += expected_v[ii * 9 + dd]; + // } + // } + }; + + void TearDown() override { remove("deepspin_nlist.pb"); }; +}; + +TYPED_TEST_SUITE(TestInferDeepSpinAHPP, ValueTypes); + +TYPED_TEST(TestInferDeepSpinAHPP, cpu_build_nlist) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + unsigned int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::hpp::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial; + + dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + } + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } +} + +TYPED_TEST(TestInferDeepSpinAHPP, cpu_build_nlist_atomic) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + unsigned int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::hpp::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial, atom_ener, atom_vir; + dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, + atype, box); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + EXPECT_EQ(atom_ener.size(), natoms); + // EXPECT_EQ(atom_vir.size(), natoms * 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + } + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } + for (int ii = 0; ii < natoms; ++ii) { + EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); + } + // for (int ii = 0; ii < natoms * 9; ++ii) { + // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); + // } +} + +TYPED_TEST(TestInferDeepSpinAHPP, print_summary) { + deepmd::hpp::DeepSpin& dp = this->dp; + dp.print_summary(""); +} + +template +class TestInferDeepSpinANoPbcHPP : public ::testing::Test { + protected: + std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + std::vector spin = {0., 0., 1.2737, 0., 0., 1.2737, + 0., 0., 0., 0., 0., 0.}; + std::vector atype = {0, 0, 1, 1}; + std::vector box = {}; + std::vector expected_e = {-7.313160384523243, -7.312173646552338, + -2.8984477845267067, + -2.8984477845267067}; + std::vector expected_f = { + 0.0277100137316238, -0.0116082489956803, -0.0211484273275705, + -0.0277100137316238, 0.0116082489956803, 0.0211484273275705, + 0.0097588349924651, 0.0091168063745397, -0.0133541952528469, + -0.0097588349924651, -0.0091168063745397, 0.0133541952528469}; + std::vector expected_fm = { + 0.0058990325687816, -0.0024712163463815, 0.0296682261295907, + -0.0060028470719556, 0.0025147062058193, 0.0321884178873188, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; + unsigned int natoms; + double expected_tot_e; + // std::vector expected_tot_v; + + deepmd::hpp::DeepSpin dp; + + void SetUp() override { + std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; + deepmd::hpp::convert_pbtxt_to_pb(file_name, "deepspin_nlist.pb"); + + dp.init("deepspin_nlist.pb"); + + natoms = expected_e.size(); + EXPECT_EQ(natoms * 3, expected_f.size()); + EXPECT_EQ(natoms * 3, expected_fm.size()); + // EXPECT_EQ(natoms * 9, expected_v.size()); + expected_tot_e = 0.; + // expected_tot_v.resize(9); + // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); + for (unsigned int ii = 0; ii < natoms; ++ii) { + expected_tot_e += expected_e[ii]; + } + // for (unsigned int ii = 0; ii < natoms; ++ii) { + // for (int dd = 0; dd < 9; ++dd) { + // expected_tot_v[dd] += expected_v[ii * 9 + dd]; + // } + // } + }; + + void TearDown() override { remove("deepspin_nlist.pb"); }; +}; + +TYPED_TEST_SUITE(TestInferDeepSpinANoPbcHPP, ValueTypes); + +TYPED_TEST(TestInferDeepSpinANoPbcHPP, cpu_build_nlist) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + unsigned int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::hpp::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial; + dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (unsigned int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + } + for (unsigned int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (unsigned int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } +} From 292a68fe217467d87b7e51c9035cd578b8827e2b Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Fri, 8 Nov 2024 19:57:57 +0800 Subject: [PATCH 73/94] Update test_deepspin_a_hpp.cc --- source/api_c/tests/test_deepspin_a_hpp.cc | 41 +++++++++++++++++++++++ 1 file changed, 41 insertions(+) diff --git a/source/api_c/tests/test_deepspin_a_hpp.cc b/source/api_c/tests/test_deepspin_a_hpp.cc index 36f8d7c289..493f1dbd0e 100644 --- a/source/api_c/tests/test_deepspin_a_hpp.cc +++ b/source/api_c/tests/test_deepspin_a_hpp.cc @@ -237,3 +237,44 @@ TYPED_TEST(TestInferDeepSpinANoPbcHPP, cpu_build_nlist) { // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); // } } + +TYPED_TEST(TestInferDeepSpinANoPbcHPP, cpu_lmp_nlist) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + unsigned int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::hpp::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial; + std::vector > nlist_data = {{1}, {0}, {3}, {2}}; + std::vector ilist(natoms), numneigh(natoms); + std::vector firstneigh(natoms); + deepmd::hpp::InputNlist inlist(natoms, &ilist[0], &numneigh[0], + &firstneigh[0]); + deepmd::hpp::convert_nlist(inlist, nlist_data); + dp.compute(ener, force, force_mag, virial, coord, spin, atype, box, 0, inlist, + 0); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + } + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } +} From 665f00174931e24f4ddbc40014b63032c46da820 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Fri, 8 Nov 2024 22:14:35 +0800 Subject: [PATCH 74/94] update uts --- source/api_c/tests/test_deepspin_a.cc | 184 ++++++++++++---------- source/api_c/tests/test_deepspin_a_hpp.cc | 156 +++++++++++++----- 2 files changed, 221 insertions(+), 119 deletions(-) diff --git a/source/api_c/tests/test_deepspin_a.cc b/source/api_c/tests/test_deepspin_a.cc index 2f0c0d52fd..0852418b19 100644 --- a/source/api_c/tests/test_deepspin_a.cc +++ b/source/api_c/tests/test_deepspin_a.cc @@ -8,27 +8,47 @@ class TestInferDeepSpinA : public ::testing::Test { protected: - double coord[12] = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, - 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; - float coordf[12] = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, - 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; - double spin[12] = {0., 0., 1.2737, 0., 0., 1.2737, 0., 0., 0., 0., 0., 0.}; - float spinf[12] = {0., 0., 1.2737, 0., 0., 1.2737, 0., 0., 0., 0., 0., 0.}; - int atype[4] = {0, 0, 1, 1}; + double coord[18] = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, 00.25, 3.32, 1.68, + 3.36, 3.00, 1.81, 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + float coordf[18] = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, 00.25, 3.32, 1.68, + 3.36, 3.00, 1.81, 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + double spin[18] = {0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., + 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0.}; + float spinf[18] = {0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., + 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0.}; + int atype[6] = {0, 1, 1, 0, 1, 1}; double box[9] = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; float boxf[9] = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; - std::vector expected_e = {-7.314365618560289, -7.313531316181837, - -2.8980532245013997, -2.897373810282277}; + std::vector expected_e = {-5.835211567762678, -5.071189078159807, + -5.044361601406714, -5.582324154346981, + -5.059906899269188, -5.074135576182056}; std::vector expected_f = { - 0.0275132293555514, -0.0112057401883111, -0.0212278132621243, - -0.0229926640905535, 0.0114378553363334, 0.019670014885563, - 0.0086502856137601, 0.0088926283192558, -0.0127014507822769, - -0.013170850878758, -0.009124743467278, 0.0142592491588383}; + -0.0619881702551019, 0.0646720543680939, 0.2137632336140025, + 0.037800173877136, -0.096327623008356, -0.1531911892384847, + -0.112204927558682, 0.0299145670766557, -0.0589474826303666, + 0.2278904556868233, 0.0382061907026398, 0.0888060647788163, + -0.0078898845686437, 0.0019385598635839, -0.0791616129664364, + -0.083607647181527, -0.0384037490026167, -0.0112690135575317}; std::vector expected_fm = { - 0.0066245455049449, -0.0023055088004378, 0.0294608578045521, - -0.0041979452385972, 0.0025775020220167, 0.0316295420619988, - 0.0000000000000000, 0.00000000000000000, 0.00000000000000000, - 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; + -3.0778301386623275, + -1.3135930534661662, + -0.8332043979367366, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + -0.5452347545527696, + -0.2051506559632127, + -0.4908015055951312, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + }; int natoms; double expected_tot_e; // std::vector expected_tot_v; @@ -36,11 +56,7 @@ class TestInferDeepSpinA : public ::testing::Test { DP_DeepSpin* dp; void SetUp() override { - const char* file_name = "../../tests/infer/deepspin_nlist.pbtxt"; - const char* model_file = "deepspin_nlist.pb"; - DP_ConvertPbtxtToPb(file_name, model_file); - - dp = DP_NewDeepSpin(model_file); + dp = DP_NewDeepSpin("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); EXPECT_EQ(natoms * 3, expected_f.size()); @@ -59,10 +75,7 @@ class TestInferDeepSpinA : public ::testing::Test { // } }; - void TearDown() override { - remove("deepspin_nlist.pb"); - DP_DeleteDeepSpin(dp); - }; + void TearDown() override { DP_DeleteDeepSpin(dp); }; }; TEST_F(TestInferDeepSpinA, double_infer) { @@ -179,60 +192,73 @@ TEST_F(TestInferDeepSpinA, type_map) { class TestInferDeepSpinANoPBC : public ::testing::Test { protected: - double coord[12] = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, - 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; - float coordf[12] = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, - 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; - double spin[12] = {0., 0., 1.2737, 0., 0., 1.2737, 0., 0., 0., 0., 0., 0.}; - float spinf[12] = {0., 0., 1.2737, 0., 0., 1.2737, 0., 0., 0., 0., 0., 0.}; - int atype[4] = {0, 0, 1, 1}; - std::vector expected_e = {-7.313160384523243, -7.312173646552338, - -2.8984477845267067, -2.8984477845267067}; - std::vector expected_f = { - 0.0277100137316238, -0.0116082489956803, -0.0211484273275705, - -0.0277100137316238, 0.0116082489956803, 0.0211484273275705, - 0.0097588349924651, 0.0091168063745397, -0.0133541952528469, - -0.0097588349924651, -0.0091168063745397, 0.0133541952528469}; - std::vector expected_fm = { - 0.0058990325687816, -0.0024712163463815, 0.0296682261295907, - -0.0060028470719556, 0.0025147062058193, 0.0321884178873188, - 0.0000000000000000, 0.00000000000000000, 0.00000000000000000, - 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; - int natoms; - double expected_tot_e; - // std::vector expected_tot_v; - - DP_DeepSpin* dp; - - void SetUp() override { - const char* file_name = "../../tests/infer/deepspin_nlist.pbtxt"; - const char* model_file = "deepspin_nlist.pb"; - DP_ConvertPbtxtToPb(file_name, model_file); - - dp = DP_NewDeepSpin(model_file); - - natoms = expected_e.size(); - EXPECT_EQ(natoms * 3, expected_f.size()); - EXPECT_EQ(natoms * 3, expected_fm.size()); - // EXPECT_EQ(natoms * 9, expected_v.size()); - expected_tot_e = 0.; - // expected_tot_v.resize(9); - // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); - for (int ii = 0; ii < natoms; ++ii) { - expected_tot_e += expected_e[ii]; - } - // for (int ii = 0; ii < natoms; ++ii) { - // for (int dd = 0; dd < 9; ++dd) { - // expected_tot_v[dd] += expected_v[ii * 9 + dd]; - // } - // } - }; - - void TearDown() override { - remove("deepspin_nlist.pb"); - DP_DeleteDeepSpin(dp); - }; + double coord[18] = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, 00.25, 3.32, 1.68, + 3.36, 3.00, 1.81, 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + float coordf[18] = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, 00.25, 3.32, 1.68, + 3.36, 3.00, 1.81, 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + double spin[18] = {0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., + 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0.}; + float spinf[18] = {0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., + 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0.}; + int atype[6] = {0, 1, 1, 0, 1, 1}; + std::vector expected_e = {-5.921669893870771, -5.1676693791758685, + -5.205933794558385, -5.58688965168251, + -5.080322972018686, -5.08213772482076} }; +std::vector expected_f = { + -0.2929142244191496, 0.0801070990501456, 0.148216178514704, + 0.2929142244191503, -0.0801070990501454, -0.1482161785147037, + -0.2094984819251435, 0.0241594118950041, -0.0215199116994508, + 0.3068843038300324, -0.001620530344866, 0.1508093841389746, + -0.0122719879278721, 0.0186341247897136, -0.1137104245023705, + -0.0851138339770169, -0.0411730063398516, -0.0155790479371533}; +std::vector expected_fm = {-1.5298530476860008, + 0.0071315024546899, + 0.0650492472558729, + 0., + 0., + 0., + 0., + 0., + 0., + -0.6212052813442365, + -0.2290265978320395, + -0.5101405083352206, + 0., + 0., + 0., + 0., + 0., + 0.}; +int natoms; +double expected_tot_e; +// std::vector expected_tot_v; + +DP_DeepSpin* dp; + +void SetUp() override { + dp = DP_NewDeepSpin("../../tests/infer/deeppot_dpa_spin.pth"); + + natoms = expected_e.size(); + EXPECT_EQ(natoms * 3, expected_f.size()); + EXPECT_EQ(natoms * 3, expected_fm.size()); + // EXPECT_EQ(natoms * 9, expected_v.size()); + expected_tot_e = 0.; + // expected_tot_v.resize(9); + // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); + for (int ii = 0; ii < natoms; ++ii) { + expected_tot_e += expected_e[ii]; + } + // for (int ii = 0; ii < natoms; ++ii) { + // for (int dd = 0; dd < 9; ++dd) { + // expected_tot_v[dd] += expected_v[ii * 9 + dd]; + // } + // } +}; + +void TearDown() override { DP_DeleteDeepSpin(dp); }; +} +; TEST_F(TestInferDeepSpinANoPBC, double_infer) { double* ener_ = new double; diff --git a/source/api_c/tests/test_deepspin_a_hpp.cc b/source/api_c/tests/test_deepspin_a_hpp.cc index 493f1dbd0e..701d517690 100644 --- a/source/api_c/tests/test_deepspin_a_hpp.cc +++ b/source/api_c/tests/test_deepspin_a_hpp.cc @@ -13,23 +13,42 @@ template class TestInferDeepSpinAHPP : public ::testing::Test { protected: std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; - std::vector spin = {0., 0., 1.2737, 0., 0., 1.2737, - 0., 0., 0., 0., 0., 0.}; - std::vector atype = {0, 0, 1, 1}; + std::vector spin = {0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., + 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0.}; + std::vector atype = {0, 1, 1, 0, 1, 1}; std::vector box = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; - std::vector expected_e = {-7.314365618560289, -7.313531316181837, - -2.8980532245013997, -2.897373810282277}; + std::vector expected_e = {-5.835211567762678, -5.071189078159807, + -5.044361601406714, -5.582324154346981, + -5.059906899269188, -5.074135576182056}; std::vector expected_f = { - 0.0275132293555514, -0.0112057401883111, -0.0212278132621243, - -0.0229926640905535, 0.0114378553363334, 0.019670014885563, - 0.0086502856137601, 0.0088926283192558, -0.0127014507822769, - -0.013170850878758, -0.009124743467278, 0.0142592491588383}; + -0.0619881702551019, 0.0646720543680939, 0.2137632336140025, + 0.037800173877136, -0.096327623008356, -0.1531911892384847, + -0.112204927558682, 0.0299145670766557, -0.0589474826303666, + 0.2278904556868233, 0.0382061907026398, 0.0888060647788163, + -0.0078898845686437, 0.0019385598635839, -0.0791616129664364, + -0.083607647181527, -0.0384037490026167, -0.0112690135575317}; std::vector expected_fm = { - 0.0066245455049449, -0.0023055088004378, 0.0294608578045521, - -0.0041979452385972, 0.0025775020220167, 0.0316295420619988, - 0.0000000000000000, 0.00000000000000000, 0.00000000000000000, - 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; + -3.0778301386623275, + -1.3135930534661662, + -0.8332043979367366, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + -0.5452347545527696, + -0.2051506559632127, + -0.4908015055951312, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + }; unsigned int natoms; double expected_tot_e; // std::vector expected_tot_v; @@ -37,11 +56,7 @@ class TestInferDeepSpinAHPP : public ::testing::Test { deepmd::hpp::DeepSpin dp; void SetUp() override { - std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; - deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deepspin_nlist.pbtxt", - "deepspin_nlist.pb"); - - dp.init("deepspin_nlist.pb"); + dp.init("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); EXPECT_EQ(natoms * 3, expected_f.size()); @@ -60,7 +75,7 @@ class TestInferDeepSpinAHPP : public ::testing::Test { // } }; - void TearDown() override { remove("deepspin_nlist.pb"); }; + void TearDown() override {}; }; TYPED_TEST_SUITE(TestInferDeepSpinAHPP, ValueTypes); @@ -152,24 +167,40 @@ template class TestInferDeepSpinANoPbcHPP : public ::testing::Test { protected: std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; - std::vector spin = {0., 0., 1.2737, 0., 0., 1.2737, - 0., 0., 0., 0., 0., 0.}; - std::vector atype = {0, 0, 1, 1}; + std::vector spin = {0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., + 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0.}; + std::vector atype = {0, 1, 1, 0, 1, 1}; std::vector box = {}; - std::vector expected_e = {-7.313160384523243, -7.312173646552338, - -2.8984477845267067, - -2.8984477845267067}; + std::vector expected_e = {-5.921669893870771, -5.1676693791758685, + -5.205933794558385, -5.58688965168251, + -5.080322972018686, -5.08213772482076}; std::vector expected_f = { - 0.0277100137316238, -0.0116082489956803, -0.0211484273275705, - -0.0277100137316238, 0.0116082489956803, 0.0211484273275705, - 0.0097588349924651, 0.0091168063745397, -0.0133541952528469, - -0.0097588349924651, -0.0091168063745397, 0.0133541952528469}; - std::vector expected_fm = { - 0.0058990325687816, -0.0024712163463815, 0.0296682261295907, - -0.0060028470719556, 0.0025147062058193, 0.0321884178873188, - 0.0000000000000000, 0.00000000000000000, 0.00000000000000000, - 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; + -0.2929142244191496, 0.0801070990501456, 0.148216178514704, + 0.2929142244191503, -0.0801070990501454, -0.1482161785147037, + -0.2094984819251435, 0.0241594118950041, -0.0215199116994508, + 0.3068843038300324, -0.001620530344866, 0.1508093841389746, + -0.0122719879278721, 0.0186341247897136, -0.1137104245023705, + -0.0851138339770169, -0.0411730063398516, -0.0155790479371533}; + std::vector expected_fm = {-1.5298530476860008, + 0.0071315024546899, + 0.0650492472558729, + 0., + 0., + 0., + 0., + 0., + 0., + -0.6212052813442365, + -0.2290265978320395, + -0.5101405083352206, + 0., + 0., + 0., + 0., + 0., + 0.}; unsigned int natoms; double expected_tot_e; // std::vector expected_tot_v; @@ -177,10 +208,7 @@ class TestInferDeepSpinANoPbcHPP : public ::testing::Test { deepmd::hpp::DeepSpin dp; void SetUp() override { - std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; - deepmd::hpp::convert_pbtxt_to_pb(file_name, "deepspin_nlist.pb"); - - dp.init("deepspin_nlist.pb"); + dp.init("../../tests/infer/deeppot_dpa_spin.pth"); natoms = expected_e.size(); EXPECT_EQ(natoms * 3, expected_f.size()); @@ -199,7 +227,7 @@ class TestInferDeepSpinANoPbcHPP : public ::testing::Test { // } }; - void TearDown() override { remove("deepspin_nlist.pb"); }; + void TearDown() override {}; }; TYPED_TEST_SUITE(TestInferDeepSpinANoPbcHPP, ValueTypes); @@ -254,7 +282,9 @@ TYPED_TEST(TestInferDeepSpinANoPbcHPP, cpu_lmp_nlist) { deepmd::hpp::DeepSpin& dp = this->dp; double ener; std::vector force, force_mag, virial; - std::vector > nlist_data = {{1}, {0}, {3}, {2}}; + std::vector > nlist_data = { + {1, 2, 3, 4, 5}, {0, 2, 3, 4, 5}, {0, 1, 3, 4, 5}, + {0, 1, 2, 4, 5}, {0, 1, 2, 3, 5}, {0, 1, 2, 3, 4}}; std::vector ilist(natoms), numneigh(natoms); std::vector firstneigh(natoms); deepmd::hpp::InputNlist inlist(natoms, &ilist[0], &numneigh[0], @@ -278,3 +308,49 @@ TYPED_TEST(TestInferDeepSpinANoPbcHPP, cpu_lmp_nlist) { // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); // } } + +TYPED_TEST(TestInferDeepSpinANoPbcHPP, cpu_lmp_nlist_atomic) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + unsigned int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::hpp::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial, atom_ener, atom_vir; + std::vector > nlist_data = { + {1, 2, 3, 4, 5}, {0, 2, 3, 4, 5}, {0, 1, 3, 4, 5}, + {0, 1, 2, 4, 5}, {0, 1, 2, 3, 5}, {0, 1, 2, 3, 4}}; + std::vector ilist(natoms), numneigh(natoms); + std::vector firstneigh(natoms); + deepmd::hpp::InputNlist inlist(natoms, &ilist[0], &numneigh[0], + &firstneigh[0]); + deepmd::hpp::convert_nlist(inlist, nlist_data); + dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, + atype, box, 0, inlist, 0); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + } + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + for (int ii = 0; ii < natoms; ++ii) { + EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } +} From 58c15eda2ca1c5603f0262100a7f5f729cf200e2 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Fri, 8 Nov 2024 22:16:12 +0800 Subject: [PATCH 75/94] Update test_deepspin_a.cc --- source/api_c/tests/test_deepspin_a.cc | 108 +++++++++++++------------- 1 file changed, 53 insertions(+), 55 deletions(-) diff --git a/source/api_c/tests/test_deepspin_a.cc b/source/api_c/tests/test_deepspin_a.cc index 0852418b19..2e74fa1659 100644 --- a/source/api_c/tests/test_deepspin_a.cc +++ b/source/api_c/tests/test_deepspin_a.cc @@ -203,62 +203,60 @@ class TestInferDeepSpinANoPBC : public ::testing::Test { int atype[6] = {0, 1, 1, 0, 1, 1}; std::vector expected_e = {-5.921669893870771, -5.1676693791758685, -5.205933794558385, -5.58688965168251, - -5.080322972018686, -5.08213772482076} -}; -std::vector expected_f = { - -0.2929142244191496, 0.0801070990501456, 0.148216178514704, - 0.2929142244191503, -0.0801070990501454, -0.1482161785147037, - -0.2094984819251435, 0.0241594118950041, -0.0215199116994508, - 0.3068843038300324, -0.001620530344866, 0.1508093841389746, - -0.0122719879278721, 0.0186341247897136, -0.1137104245023705, - -0.0851138339770169, -0.0411730063398516, -0.0155790479371533}; -std::vector expected_fm = {-1.5298530476860008, - 0.0071315024546899, - 0.0650492472558729, - 0., - 0., - 0., - 0., - 0., - 0., - -0.6212052813442365, - -0.2290265978320395, - -0.5101405083352206, - 0., - 0., - 0., - 0., - 0., - 0.}; -int natoms; -double expected_tot_e; -// std::vector expected_tot_v; - -DP_DeepSpin* dp; - -void SetUp() override { - dp = DP_NewDeepSpin("../../tests/infer/deeppot_dpa_spin.pth"); - - natoms = expected_e.size(); - EXPECT_EQ(natoms * 3, expected_f.size()); - EXPECT_EQ(natoms * 3, expected_fm.size()); - // EXPECT_EQ(natoms * 9, expected_v.size()); - expected_tot_e = 0.; - // expected_tot_v.resize(9); - // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); - for (int ii = 0; ii < natoms; ++ii) { - expected_tot_e += expected_e[ii]; - } - // for (int ii = 0; ii < natoms; ++ii) { - // for (int dd = 0; dd < 9; ++dd) { - // expected_tot_v[dd] += expected_v[ii * 9 + dd]; - // } - // } -}; + -5.080322972018686, -5.08213772482076}; + std::vector expected_f = { + -0.2929142244191496, 0.0801070990501456, 0.148216178514704, + 0.2929142244191503, -0.0801070990501454, -0.1482161785147037, + -0.2094984819251435, 0.0241594118950041, -0.0215199116994508, + 0.3068843038300324, -0.001620530344866, 0.1508093841389746, + -0.0122719879278721, 0.0186341247897136, -0.1137104245023705, + -0.0851138339770169, -0.0411730063398516, -0.0155790479371533}; + std::vector expected_fm = {-1.5298530476860008, + 0.0071315024546899, + 0.0650492472558729, + 0., + 0., + 0., + 0., + 0., + 0., + -0.6212052813442365, + -0.2290265978320395, + -0.5101405083352206, + 0., + 0., + 0., + 0., + 0., + 0.}; + int natoms; + double expected_tot_e; + // std::vector expected_tot_v; -void TearDown() override { DP_DeleteDeepSpin(dp); }; -} -; + DP_DeepSpin* dp; + + void SetUp() override { + dp = DP_NewDeepSpin("../../tests/infer/deeppot_dpa_spin.pth"); + + natoms = expected_e.size(); + EXPECT_EQ(natoms * 3, expected_f.size()); + EXPECT_EQ(natoms * 3, expected_fm.size()); + // EXPECT_EQ(natoms * 9, expected_v.size()); + expected_tot_e = 0.; + // expected_tot_v.resize(9); + // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); + for (int ii = 0; ii < natoms; ++ii) { + expected_tot_e += expected_e[ii]; + } + // for (int ii = 0; ii < natoms; ++ii) { + // for (int dd = 0; dd < 9; ++dd) { + // expected_tot_v[dd] += expected_v[ii * 9 + dd]; + // } + // } + }; + + void TearDown() override { DP_DeleteDeepSpin(dp); }; +}; TEST_F(TestInferDeepSpinANoPBC, double_infer) { double* ener_ = new double; From b481274390da9cdbb843dd580ed1a85a06a55c92 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Fri, 8 Nov 2024 22:28:22 +0800 Subject: [PATCH 76/94] Update test_deepspin_a.cc --- source/api_c/tests/test_deepspin_a.cc | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/source/api_c/tests/test_deepspin_a.cc b/source/api_c/tests/test_deepspin_a.cc index 2e74fa1659..7c0a606034 100644 --- a/source/api_c/tests/test_deepspin_a.cc +++ b/source/api_c/tests/test_deepspin_a.cc @@ -180,12 +180,12 @@ TEST_F(TestInferDeepSpinA, numb_types) { TEST_F(TestInferDeepSpinA, numb_types_spin) { int numb_types_spin = DP_DeepSpinGetNumbTypesSpin(dp); - EXPECT_EQ(numb_types_spin, 1); + EXPECT_EQ(numb_types_spin, 0); } TEST_F(TestInferDeepSpinA, type_map) { const char* type_map = DP_DeepSpinGetTypeMap(dp); - char expected_type_map[] = "O H"; + char expected_type_map[] = "O H O_spin H_spin"; EXPECT_EQ(strcmp(type_map, expected_type_map), 0); DP_DeleteChar(type_map); } From 29ace48e85dea15ad22ac51808c62e023a5a12f1 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Fri, 8 Nov 2024 22:37:33 +0800 Subject: [PATCH 77/94] Update test_deepspin_a.cc --- source/api_c/tests/test_deepspin_a.cc | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/api_c/tests/test_deepspin_a.cc b/source/api_c/tests/test_deepspin_a.cc index 7c0a606034..ccffd7221f 100644 --- a/source/api_c/tests/test_deepspin_a.cc +++ b/source/api_c/tests/test_deepspin_a.cc @@ -185,7 +185,7 @@ TEST_F(TestInferDeepSpinA, numb_types_spin) { TEST_F(TestInferDeepSpinA, type_map) { const char* type_map = DP_DeepSpinGetTypeMap(dp); - char expected_type_map[] = "O H O_spin H_spin"; + char expected_type_map[] = "Ni O"; EXPECT_EQ(strcmp(type_map, expected_type_map), 0); DP_DeleteChar(type_map); } From e68de42084f61cbf5ae6afbbb3b990a25d2bd2b1 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Fri, 8 Nov 2024 22:54:25 +0800 Subject: [PATCH 78/94] Update test_deepspin_a.cc --- source/api_c/tests/test_deepspin_a.cc | 2 ++ 1 file changed, 2 insertions(+) diff --git a/source/api_c/tests/test_deepspin_a.cc b/source/api_c/tests/test_deepspin_a.cc index ccffd7221f..6c9ea0955c 100644 --- a/source/api_c/tests/test_deepspin_a.cc +++ b/source/api_c/tests/test_deepspin_a.cc @@ -186,6 +186,8 @@ TEST_F(TestInferDeepSpinA, numb_types_spin) { TEST_F(TestInferDeepSpinA, type_map) { const char* type_map = DP_DeepSpinGetTypeMap(dp); char expected_type_map[] = "Ni O"; + printf("type_map: %s\n", type_map); + printf("expected_type_map: %s\n", expected_type_map); EXPECT_EQ(strcmp(type_map, expected_type_map), 0); DP_DeleteChar(type_map); } From cef58173d57963608f635db297757570f015208e Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Fri, 8 Nov 2024 23:12:47 +0800 Subject: [PATCH 79/94] fix space --- source/api_c/src/c_api.cc | 5 +++++ source/api_c/tests/test_deepspin_a.cc | 2 -- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/source/api_c/src/c_api.cc b/source/api_c/src/c_api.cc index 5f453cccd1..0021254ab4 100644 --- a/source/api_c/src/c_api.cc +++ b/source/api_c/src/c_api.cc @@ -1355,6 +1355,11 @@ template void DP_DipoleChargeModifierComputeNList_variant( * @return const char* */ const char* string_to_char(std::string& str) { + // Remove trailing spaces + str.erase(std::find_if(str.rbegin(), str.rend(), + [](unsigned char ch) { return !std::isspace(ch); }) + .base(), + str.end()); // copy from string to char* const std::string::size_type size = str.size(); // +1 for '\0' diff --git a/source/api_c/tests/test_deepspin_a.cc b/source/api_c/tests/test_deepspin_a.cc index 6c9ea0955c..ccffd7221f 100644 --- a/source/api_c/tests/test_deepspin_a.cc +++ b/source/api_c/tests/test_deepspin_a.cc @@ -186,8 +186,6 @@ TEST_F(TestInferDeepSpinA, numb_types_spin) { TEST_F(TestInferDeepSpinA, type_map) { const char* type_map = DP_DeepSpinGetTypeMap(dp); char expected_type_map[] = "Ni O"; - printf("type_map: %s\n", type_map); - printf("expected_type_map: %s\n", expected_type_map); EXPECT_EQ(strcmp(type_map, expected_type_map), 0); DP_DeleteChar(type_map); } From 2085804df66ef905d6574d9858ce5d2abaf3cf50 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sat, 9 Nov 2024 02:26:36 +0800 Subject: [PATCH 80/94] Create test_deepspin_a_hpp_tf.cc --- source/api_c/tests/test_deepspin_a_hpp_tf.cc | 280 +++++++++++++++++++ 1 file changed, 280 insertions(+) create mode 100644 source/api_c/tests/test_deepspin_a_hpp_tf.cc diff --git a/source/api_c/tests/test_deepspin_a_hpp_tf.cc b/source/api_c/tests/test_deepspin_a_hpp_tf.cc new file mode 100644 index 0000000000..4dedaa296d --- /dev/null +++ b/source/api_c/tests/test_deepspin_a_hpp_tf.cc @@ -0,0 +1,280 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#include + +#include +#include +#include +#include + +#include "deepmd.hpp" +#include "test_utils.h" + +template +class TestInferDeepSpinTFAHPP : public ::testing::Test { + protected: + std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + std::vector spin = {0., 0., 1.2737, 0., 0., 1.2737, + 0., 0., 0., 0., 0., 0.}; + std::vector atype = {0, 0, 1, 1}; + std::vector box = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; + std::vector expected_e = {-7.314365618560289, -7.313531316181837, + -2.8980532245013997, -2.897373810282277}; + std::vector expected_f = { + 0.0275132293555514, -0.0112057401883111, -0.0212278132621243, + -0.0229926640905535, 0.0114378553363334, 0.019670014885563, + 0.0086502856137601, 0.0088926283192558, -0.0127014507822769, + -0.013170850878758, -0.009124743467278, 0.0142592491588383}; + std::vector expected_fm = { + 0.0066245455049449, -0.0023055088004378, 0.0294608578045521, + -0.0041979452385972, 0.0025775020220167, 0.0316295420619988, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; + unsigned int natoms; + double expected_tot_e; + // std::vector expected_tot_v; + + deepmd::hpp::DeepSpin dp; + + void SetUp() override { + std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; + deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deepspin_nlist.pbtxt", + "deepspin_nlist_hpp.pb"); + + dp.init("deepspin_nlist_hpp.pb"); + + natoms = expected_e.size(); + EXPECT_EQ(natoms * 3, expected_f.size()); + EXPECT_EQ(natoms * 3, expected_fm.size()); + // EXPECT_EQ(natoms * 9, expected_v.size()); + expected_tot_e = 0.; + // expected_tot_v.resize(9); + // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); + for (unsigned int ii = 0; ii < natoms; ++ii) { + expected_tot_e += expected_e[ii]; + } + // for (unsigned int ii = 0; ii < natoms; ++ii) { + // for (int dd = 0; dd < 9; ++dd) { + // expected_tot_v[dd] += expected_v[ii * 9 + dd]; + // } + // } + }; + + void TearDown() override { remove("deepspin_nlist_hpp.pb"); }; +}; + +TYPED_TEST_SUITE(TestInferDeepSpinTFAHPP, ValueTypes); + +TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + unsigned int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::hpp::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial; + + dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + } + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } +} + +TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist_atomic) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + unsigned int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::hpp::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial, atom_ener, atom_vir; + dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, + atype, box); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + EXPECT_EQ(atom_ener.size(), natoms); + // EXPECT_EQ(atom_vir.size(), natoms * 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + } + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } + for (int ii = 0; ii < natoms; ++ii) { + EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); + } + // for (int ii = 0; ii < natoms * 9; ++ii) { + // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); + // } +} + +TYPED_TEST(TestInferDeepSpinTFAHPP, print_summary) { + deepmd::hpp::DeepSpin& dp = this->dp; + dp.print_summary(""); +} + +template +class TestInferDeepSpinTFANoPbcHPP : public ::testing::Test { + protected: + std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + std::vector spin = {0., 0., 1.2737, 0., 0., 1.2737, + 0., 0., 0., 0., 0., 0.}; + std::vector atype = {0, 0, 1, 1}; + std::vector box = {}; + std::vector expected_e = {-7.313160384523243, -7.312173646552338, + -2.8984477845267067, + -2.8984477845267067}; + std::vector expected_f = { + 0.0277100137316238, -0.0116082489956803, -0.0211484273275705, + -0.0277100137316238, 0.0116082489956803, 0.0211484273275705, + 0.0097588349924651, 0.0091168063745397, -0.0133541952528469, + -0.0097588349924651, -0.0091168063745397, 0.0133541952528469}; + std::vector expected_fm = { + 0.0058990325687816, -0.0024712163463815, 0.0296682261295907, + -0.0060028470719556, 0.0025147062058193, 0.0321884178873188, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000, + 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; + unsigned int natoms; + double expected_tot_e; + // std::vector expected_tot_v; + + deepmd::hpp::DeepSpin dp; + + void SetUp() override { + std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; + deepmd::hpp::convert_pbtxt_to_pb(file_name, "deepspin_nlist_hpp.pb"); + + dp.init("deepspin_nlist_hpp.pb"); + + natoms = expected_e.size(); + EXPECT_EQ(natoms * 3, expected_f.size()); + EXPECT_EQ(natoms * 3, expected_fm.size()); + // EXPECT_EQ(natoms * 9, expected_v.size()); + expected_tot_e = 0.; + // expected_tot_v.resize(9); + // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); + for (unsigned int ii = 0; ii < natoms; ++ii) { + expected_tot_e += expected_e[ii]; + } + // for (unsigned int ii = 0; ii < natoms; ++ii) { + // for (int dd = 0; dd < 9; ++dd) { + // expected_tot_v[dd] += expected_v[ii * 9 + dd]; + // } + // } + }; + + void TearDown() override { remove("deepspin_nlist_hpp.pb"); }; +}; + +TYPED_TEST_SUITE(TestInferDeepSpinTFANoPbcHPP, ValueTypes); + +TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_build_nlist) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + unsigned int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::hpp::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial; + dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (unsigned int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + } + for (unsigned int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (unsigned int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } +} + +TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_lmp_nlist) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + unsigned int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::hpp::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial; + std::vector > nlist_data = {{1}, {0}, {3}, {2}}; + std::vector ilist(natoms), numneigh(natoms); + std::vector firstneigh(natoms); + deepmd::hpp::InputNlist inlist(natoms, &ilist[0], &numneigh[0], + &firstneigh[0]); + deepmd::hpp::convert_nlist(inlist, nlist_data); + dp.compute(ener, force, force_mag, virial, coord, spin, atype, box, 0, inlist, + 0); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + } + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } +} From b367f97edb8917abc9e62ad42074309b9d1301bf Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sat, 9 Nov 2024 02:55:16 +0800 Subject: [PATCH 81/94] Update test_deepspin_a_hpp_tf.cc --- source/api_c/tests/test_deepspin_a_hpp_tf.cc | 81 ++++++++++---------- 1 file changed, 41 insertions(+), 40 deletions(-) diff --git a/source/api_c/tests/test_deepspin_a_hpp_tf.cc b/source/api_c/tests/test_deepspin_a_hpp_tf.cc index 4dedaa296d..36c3cb8ba6 100644 --- a/source/api_c/tests/test_deepspin_a_hpp_tf.cc +++ b/source/api_c/tests/test_deepspin_a_hpp_tf.cc @@ -100,48 +100,49 @@ TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist) { // } } -TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist_atomic) { - using VALUETYPE = TypeParam; - std::vector& coord = this->coord; - std::vector& spin = this->spin; - std::vector& atype = this->atype; - std::vector& box = this->box; - std::vector& expected_e = this->expected_e; - std::vector& expected_f = this->expected_f; - std::vector& expected_fm = this->expected_fm; - // std::vector& expected_v = this->expected_v; - unsigned int& natoms = this->natoms; - double& expected_tot_e = this->expected_tot_e; - // std::vector& expected_tot_v = this->expected_tot_v; - deepmd::hpp::DeepSpin& dp = this->dp; - double ener; - std::vector force, force_mag, virial, atom_ener, atom_vir; - dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, - atype, box); +// TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist_atomic) { +// using VALUETYPE = TypeParam; +// std::vector& coord = this->coord; +// std::vector& spin = this->spin; +// std::vector& atype = this->atype; +// std::vector& box = this->box; +// std::vector& expected_e = this->expected_e; +// std::vector& expected_f = this->expected_f; +// std::vector& expected_fm = this->expected_fm; +// // std::vector& expected_v = this->expected_v; +// unsigned int& natoms = this->natoms; +// double& expected_tot_e = this->expected_tot_e; +// // std::vector& expected_tot_v = this->expected_tot_v; +// deepmd::hpp::DeepSpin& dp = this->dp; +// double ener; +// std::vector force, force_mag, virial, atom_ener, atom_vir; +// dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, +// spin, +// atype, box); - EXPECT_EQ(force.size(), natoms * 3); - EXPECT_EQ(force_mag.size(), natoms * 3); - // EXPECT_EQ(virial.size(), 9); - EXPECT_EQ(atom_ener.size(), natoms); - // EXPECT_EQ(atom_vir.size(), natoms * 9); +// EXPECT_EQ(force.size(), natoms * 3); +// EXPECT_EQ(force_mag.size(), natoms * 3); +// // EXPECT_EQ(virial.size(), 9); +// EXPECT_EQ(atom_ener.size(), natoms); +// // EXPECT_EQ(atom_vir.size(), natoms * 9); - EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); - for (int ii = 0; ii < natoms * 3; ++ii) { - EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); - } - for (int ii = 0; ii < natoms * 3; ++ii) { - EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); - } - // for (int ii = 0; ii < 3 * 3; ++ii) { - // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); - // } - for (int ii = 0; ii < natoms; ++ii) { - EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); - } - // for (int ii = 0; ii < natoms * 9; ++ii) { - // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); - // } -} +// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); +// for (int ii = 0; ii < natoms * 3; ++ii) { +// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); +// } +// for (int ii = 0; ii < natoms * 3; ++ii) { +// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); +// } +// // for (int ii = 0; ii < 3 * 3; ++ii) { +// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); +// // } +// for (int ii = 0; ii < natoms; ++ii) { +// EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); +// } +// // for (int ii = 0; ii < natoms * 9; ++ii) { +// // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); +// // } +// } TYPED_TEST(TestInferDeepSpinTFAHPP, print_summary) { deepmd::hpp::DeepSpin& dp = this->dp; From b76e272cc13831c4f38eee05df1aea51ee10d847 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sat, 9 Nov 2024 17:00:45 +0800 Subject: [PATCH 82/94] update ntypes_spin --- source/api_cc/src/DeepPotTF.cc | 6 +----- source/api_cc/src/DeepSpinTF.cc | 6 +----- 2 files changed, 2 insertions(+), 10 deletions(-) diff --git a/source/api_cc/src/DeepPotTF.cc b/source/api_cc/src/DeepPotTF.cc index a990cecf8d..7656590ea6 100644 --- a/source/api_cc/src/DeepPotTF.cc +++ b/source/api_cc/src/DeepPotTF.cc @@ -478,11 +478,7 @@ void DeepPotTF::init(const std::string& model, } cell_size = rcut; ntypes = get_scalar("descrpt_attr/ntypes"); - try { - ntypes_spin = get_scalar("spin_attr/ntypes_spin"); - } catch (const deepmd::deepmd_exception&) { - ntypes_spin = 0; - } + ntypes_spin = 0; dfparam = get_scalar("fitting_attr/dfparam"); daparam = get_scalar("fitting_attr/daparam"); if (dfparam < 0) { diff --git a/source/api_cc/src/DeepSpinTF.cc b/source/api_cc/src/DeepSpinTF.cc index caff84255e..0906bc9289 100644 --- a/source/api_cc/src/DeepSpinTF.cc +++ b/source/api_cc/src/DeepSpinTF.cc @@ -478,11 +478,7 @@ void DeepSpinTF::init(const std::string& model, } cell_size = rcut; ntypes = get_scalar("descrpt_attr/ntypes"); - try { - ntypes_spin = get_scalar("spin_attr/ntypes_spin"); - } catch (const deepmd::deepmd_exception&) { - ntypes_spin = 0; - } + ntypes_spin = get_scalar("spin_attr/ntypes_spin"); dfparam = get_scalar("fitting_attr/dfparam"); daparam = get_scalar("fitting_attr/daparam"); if (dfparam < 0) { From 68cfb947d9ee7a2c739ce41d28c1fcfaa7653a4b Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sat, 9 Nov 2024 17:02:27 +0800 Subject: [PATCH 83/94] Update test_deepspin_a_hpp_tf.cc --- source/api_c/tests/test_deepspin_a_hpp_tf.cc | 77 ++++++++++---------- 1 file changed, 39 insertions(+), 38 deletions(-) diff --git a/source/api_c/tests/test_deepspin_a_hpp_tf.cc b/source/api_c/tests/test_deepspin_a_hpp_tf.cc index 36c3cb8ba6..04c3226692 100644 --- a/source/api_c/tests/test_deepspin_a_hpp_tf.cc +++ b/source/api_c/tests/test_deepspin_a_hpp_tf.cc @@ -239,43 +239,44 @@ TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_build_nlist) { // } } -TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_lmp_nlist) { - using VALUETYPE = TypeParam; - std::vector& coord = this->coord; - std::vector& spin = this->spin; - std::vector& atype = this->atype; - std::vector& box = this->box; - std::vector& expected_e = this->expected_e; - std::vector& expected_f = this->expected_f; - std::vector& expected_fm = this->expected_fm; - // std::vector& expected_v = this->expected_v; - unsigned int& natoms = this->natoms; - double& expected_tot_e = this->expected_tot_e; - // std::vector& expected_tot_v = this->expected_tot_v; - deepmd::hpp::DeepSpin& dp = this->dp; - double ener; - std::vector force, force_mag, virial; - std::vector > nlist_data = {{1}, {0}, {3}, {2}}; - std::vector ilist(natoms), numneigh(natoms); - std::vector firstneigh(natoms); - deepmd::hpp::InputNlist inlist(natoms, &ilist[0], &numneigh[0], - &firstneigh[0]); - deepmd::hpp::convert_nlist(inlist, nlist_data); - dp.compute(ener, force, force_mag, virial, coord, spin, atype, box, 0, inlist, - 0); +// TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_lmp_nlist) { +// using VALUETYPE = TypeParam; +// std::vector& coord = this->coord; +// std::vector& spin = this->spin; +// std::vector& atype = this->atype; +// std::vector& box = this->box; +// std::vector& expected_e = this->expected_e; +// std::vector& expected_f = this->expected_f; +// std::vector& expected_fm = this->expected_fm; +// // std::vector& expected_v = this->expected_v; +// unsigned int& natoms = this->natoms; +// double& expected_tot_e = this->expected_tot_e; +// // std::vector& expected_tot_v = this->expected_tot_v; +// deepmd::hpp::DeepSpin& dp = this->dp; +// double ener; +// std::vector force, force_mag, virial; +// std::vector > nlist_data = {{1}, {0}, {3}, {2}}; +// std::vector ilist(natoms), numneigh(natoms); +// std::vector firstneigh(natoms); +// deepmd::hpp::InputNlist inlist(natoms, &ilist[0], &numneigh[0], +// &firstneigh[0]); +// deepmd::hpp::convert_nlist(inlist, nlist_data); +// dp.compute(ener, force, force_mag, virial, coord, spin, atype, box, 0, +// inlist, +// 0); - EXPECT_EQ(force.size(), natoms * 3); - EXPECT_EQ(force_mag.size(), natoms * 3); - // EXPECT_EQ(virial.size(), 9); +// EXPECT_EQ(force.size(), natoms * 3); +// EXPECT_EQ(force_mag.size(), natoms * 3); +// // EXPECT_EQ(virial.size(), 9); - EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); - for (int ii = 0; ii < natoms * 3; ++ii) { - EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); - } - for (int ii = 0; ii < natoms * 3; ++ii) { - EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); - } - // for (int ii = 0; ii < 3 * 3; ++ii) { - // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); - // } -} +// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); +// for (int ii = 0; ii < natoms * 3; ++ii) { +// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); +// } +// for (int ii = 0; ii < natoms * 3; ++ii) { +// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); +// } +// // for (int ii = 0; ii < 3 * 3; ++ii) { +// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); +// // } +// } From ea19b35f3013ed4a5dfbb22b9b8f9c07378f0ad9 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sat, 9 Nov 2024 17:34:41 +0800 Subject: [PATCH 84/94] Update test_deepspin_a_hpp_tf.cc --- source/api_c/tests/test_deepspin_a_hpp_tf.cc | 160 +++++++++---------- 1 file changed, 79 insertions(+), 81 deletions(-) diff --git a/source/api_c/tests/test_deepspin_a_hpp_tf.cc b/source/api_c/tests/test_deepspin_a_hpp_tf.cc index 04c3226692..8087ea17c5 100644 --- a/source/api_c/tests/test_deepspin_a_hpp_tf.cc +++ b/source/api_c/tests/test_deepspin_a_hpp_tf.cc @@ -100,49 +100,48 @@ TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist) { // } } -// TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist_atomic) { -// using VALUETYPE = TypeParam; -// std::vector& coord = this->coord; -// std::vector& spin = this->spin; -// std::vector& atype = this->atype; -// std::vector& box = this->box; -// std::vector& expected_e = this->expected_e; -// std::vector& expected_f = this->expected_f; -// std::vector& expected_fm = this->expected_fm; -// // std::vector& expected_v = this->expected_v; -// unsigned int& natoms = this->natoms; -// double& expected_tot_e = this->expected_tot_e; -// // std::vector& expected_tot_v = this->expected_tot_v; -// deepmd::hpp::DeepSpin& dp = this->dp; -// double ener; -// std::vector force, force_mag, virial, atom_ener, atom_vir; -// dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, -// spin, -// atype, box); +TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist_atomic) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + unsigned int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::hpp::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial, atom_ener, atom_vir; + dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, + atype, box); -// EXPECT_EQ(force.size(), natoms * 3); -// EXPECT_EQ(force_mag.size(), natoms * 3); -// // EXPECT_EQ(virial.size(), 9); -// EXPECT_EQ(atom_ener.size(), natoms); -// // EXPECT_EQ(atom_vir.size(), natoms * 9); + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + EXPECT_EQ(atom_ener.size(), natoms); + // EXPECT_EQ(atom_vir.size(), natoms * 9); -// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); -// for (int ii = 0; ii < natoms * 3; ++ii) { -// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); -// } -// for (int ii = 0; ii < natoms * 3; ++ii) { -// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); -// } -// // for (int ii = 0; ii < 3 * 3; ++ii) { -// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); -// // } -// for (int ii = 0; ii < natoms; ++ii) { -// EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); -// } -// // for (int ii = 0; ii < natoms * 9; ++ii) { -// // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); -// // } -// } + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + } + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } + for (int ii = 0; ii < natoms; ++ii) { + EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); + } + // for (int ii = 0; ii < natoms * 9; ++ii) { + // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); + // } +} TYPED_TEST(TestInferDeepSpinTFAHPP, print_summary) { deepmd::hpp::DeepSpin& dp = this->dp; @@ -157,7 +156,7 @@ class TestInferDeepSpinTFANoPbcHPP : public ::testing::Test { std::vector spin = {0., 0., 1.2737, 0., 0., 1.2737, 0., 0., 0., 0., 0., 0.}; std::vector atype = {0, 0, 1, 1}; - std::vector box = {}; + std::vector box = {100., 0., 0., 0., 100., 0., 0., 0., 100.}; std::vector expected_e = {-7.313160384523243, -7.312173646552338, -2.8984477845267067, -2.8984477845267067}; @@ -239,44 +238,43 @@ TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_build_nlist) { // } } -// TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_lmp_nlist) { -// using VALUETYPE = TypeParam; -// std::vector& coord = this->coord; -// std::vector& spin = this->spin; -// std::vector& atype = this->atype; -// std::vector& box = this->box; -// std::vector& expected_e = this->expected_e; -// std::vector& expected_f = this->expected_f; -// std::vector& expected_fm = this->expected_fm; -// // std::vector& expected_v = this->expected_v; -// unsigned int& natoms = this->natoms; -// double& expected_tot_e = this->expected_tot_e; -// // std::vector& expected_tot_v = this->expected_tot_v; -// deepmd::hpp::DeepSpin& dp = this->dp; -// double ener; -// std::vector force, force_mag, virial; -// std::vector > nlist_data = {{1}, {0}, {3}, {2}}; -// std::vector ilist(natoms), numneigh(natoms); -// std::vector firstneigh(natoms); -// deepmd::hpp::InputNlist inlist(natoms, &ilist[0], &numneigh[0], -// &firstneigh[0]); -// deepmd::hpp::convert_nlist(inlist, nlist_data); -// dp.compute(ener, force, force_mag, virial, coord, spin, atype, box, 0, -// inlist, -// 0); +TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_lmp_nlist) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + unsigned int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::hpp::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial; + std::vector > nlist_data = {{1}, {0}, {3}, {2}}; + std::vector ilist(natoms), numneigh(natoms); + std::vector firstneigh(natoms); + deepmd::hpp::InputNlist inlist(natoms, &ilist[0], &numneigh[0], + &firstneigh[0]); + deepmd::hpp::convert_nlist(inlist, nlist_data); + dp.compute(ener, force, force_mag, virial, coord, spin, atype, box, 0, inlist, + 0); -// EXPECT_EQ(force.size(), natoms * 3); -// EXPECT_EQ(force_mag.size(), natoms * 3); -// // EXPECT_EQ(virial.size(), 9); + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); -// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); -// for (int ii = 0; ii < natoms * 3; ++ii) { -// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); -// } -// for (int ii = 0; ii < natoms * 3; ++ii) { -// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); -// } -// // for (int ii = 0; ii < 3 * 3; ++ii) { -// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); -// // } -// } + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + } + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } +} From 43e8bafaa5089424ad6ae8774946b9fb256a1eaf Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sat, 9 Nov 2024 17:49:29 +0800 Subject: [PATCH 85/94] Update test_deepspin_a_hpp_tf.cc --- source/api_c/tests/test_deepspin_a_hpp_tf.cc | 81 ++++++++++---------- 1 file changed, 41 insertions(+), 40 deletions(-) diff --git a/source/api_c/tests/test_deepspin_a_hpp_tf.cc b/source/api_c/tests/test_deepspin_a_hpp_tf.cc index 8087ea17c5..7b103cd9d7 100644 --- a/source/api_c/tests/test_deepspin_a_hpp_tf.cc +++ b/source/api_c/tests/test_deepspin_a_hpp_tf.cc @@ -100,48 +100,49 @@ TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist) { // } } -TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist_atomic) { - using VALUETYPE = TypeParam; - std::vector& coord = this->coord; - std::vector& spin = this->spin; - std::vector& atype = this->atype; - std::vector& box = this->box; - std::vector& expected_e = this->expected_e; - std::vector& expected_f = this->expected_f; - std::vector& expected_fm = this->expected_fm; - // std::vector& expected_v = this->expected_v; - unsigned int& natoms = this->natoms; - double& expected_tot_e = this->expected_tot_e; - // std::vector& expected_tot_v = this->expected_tot_v; - deepmd::hpp::DeepSpin& dp = this->dp; - double ener; - std::vector force, force_mag, virial, atom_ener, atom_vir; - dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, - atype, box); +// TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist_atomic) { +// using VALUETYPE = TypeParam; +// std::vector& coord = this->coord; +// std::vector& spin = this->spin; +// std::vector& atype = this->atype; +// std::vector& box = this->box; +// std::vector& expected_e = this->expected_e; +// std::vector& expected_f = this->expected_f; +// std::vector& expected_fm = this->expected_fm; +// // std::vector& expected_v = this->expected_v; +// unsigned int& natoms = this->natoms; +// double& expected_tot_e = this->expected_tot_e; +// // std::vector& expected_tot_v = this->expected_tot_v; +// deepmd::hpp::DeepSpin& dp = this->dp; +// double ener; +// std::vector force, force_mag, virial, atom_ener, atom_vir; +// dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, +// spin, +// atype, box); - EXPECT_EQ(force.size(), natoms * 3); - EXPECT_EQ(force_mag.size(), natoms * 3); - // EXPECT_EQ(virial.size(), 9); - EXPECT_EQ(atom_ener.size(), natoms); - // EXPECT_EQ(atom_vir.size(), natoms * 9); +// EXPECT_EQ(force.size(), natoms * 3); +// EXPECT_EQ(force_mag.size(), natoms * 3); +// // EXPECT_EQ(virial.size(), 9); +// EXPECT_EQ(atom_ener.size(), natoms); +// // EXPECT_EQ(atom_vir.size(), natoms * 9); - EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); - for (int ii = 0; ii < natoms * 3; ++ii) { - EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); - } - for (int ii = 0; ii < natoms * 3; ++ii) { - EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); - } - // for (int ii = 0; ii < 3 * 3; ++ii) { - // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); - // } - for (int ii = 0; ii < natoms; ++ii) { - EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); - } - // for (int ii = 0; ii < natoms * 9; ++ii) { - // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); - // } -} +// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); +// for (int ii = 0; ii < natoms * 3; ++ii) { +// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); +// } +// for (int ii = 0; ii < natoms * 3; ++ii) { +// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); +// } +// // for (int ii = 0; ii < 3 * 3; ++ii) { +// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); +// // } +// for (int ii = 0; ii < natoms; ++ii) { +// EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); +// } +// // for (int ii = 0; ii < natoms * 9; ++ii) { +// // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); +// // } +// } TYPED_TEST(TestInferDeepSpinTFAHPP, print_summary) { deepmd::hpp::DeepSpin& dp = this->dp; From 82eca9afe8b81241671f2bbaa970823037f6f34e Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sat, 9 Nov 2024 18:54:21 +0800 Subject: [PATCH 86/94] Update test_deepspin_a_hpp_tf.cc --- source/api_c/tests/test_deepspin_a_hpp_tf.cc | 81 ++++++++++---------- 1 file changed, 40 insertions(+), 41 deletions(-) diff --git a/source/api_c/tests/test_deepspin_a_hpp_tf.cc b/source/api_c/tests/test_deepspin_a_hpp_tf.cc index 7b103cd9d7..4d4899543a 100644 --- a/source/api_c/tests/test_deepspin_a_hpp_tf.cc +++ b/source/api_c/tests/test_deepspin_a_hpp_tf.cc @@ -100,49 +100,48 @@ TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist) { // } } -// TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist_atomic) { -// using VALUETYPE = TypeParam; -// std::vector& coord = this->coord; -// std::vector& spin = this->spin; -// std::vector& atype = this->atype; -// std::vector& box = this->box; -// std::vector& expected_e = this->expected_e; -// std::vector& expected_f = this->expected_f; -// std::vector& expected_fm = this->expected_fm; -// // std::vector& expected_v = this->expected_v; -// unsigned int& natoms = this->natoms; -// double& expected_tot_e = this->expected_tot_e; -// // std::vector& expected_tot_v = this->expected_tot_v; -// deepmd::hpp::DeepSpin& dp = this->dp; -// double ener; -// std::vector force, force_mag, virial, atom_ener, atom_vir; -// dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, -// spin, -// atype, box); +TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist_atomic) { + using VALUETYPE = TypeParam; + const std::vector& coord = this->coord; + const std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + unsigned int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::hpp::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial, atom_ener, atom_vir; + dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, + atype, box); -// EXPECT_EQ(force.size(), natoms * 3); -// EXPECT_EQ(force_mag.size(), natoms * 3); -// // EXPECT_EQ(virial.size(), 9); -// EXPECT_EQ(atom_ener.size(), natoms); -// // EXPECT_EQ(atom_vir.size(), natoms * 9); + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + EXPECT_EQ(atom_ener.size(), natoms); + // EXPECT_EQ(atom_vir.size(), natoms * 9); -// EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); -// for (int ii = 0; ii < natoms * 3; ++ii) { -// EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); -// } -// for (int ii = 0; ii < natoms * 3; ++ii) { -// EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); -// } -// // for (int ii = 0; ii < 3 * 3; ++ii) { -// // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); -// // } -// for (int ii = 0; ii < natoms; ++ii) { -// EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); -// } -// // for (int ii = 0; ii < natoms * 9; ++ii) { -// // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); -// // } -// } + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + } + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } + for (int ii = 0; ii < natoms; ++ii) { + EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); + } + // for (int ii = 0; ii < natoms * 9; ++ii) { + // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); + // } +} TYPED_TEST(TestInferDeepSpinTFAHPP, print_summary) { deepmd::hpp::DeepSpin& dp = this->dp; From 7c6906690df0502ee32d457df62964384e7a720d Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sat, 9 Nov 2024 22:10:40 +0800 Subject: [PATCH 87/94] add uts --- source/api_c/include/c_api.h | 96 +++++++ source/api_c/include/deepmd.hpp | 258 ++++++++++++++++++ source/api_c/src/c_api.cc | 152 +++++++++++ source/api_c/tests/test_deepspin_a_hpp_tf.cc | 44 +++ .../tests/test_deepspin_model_devi_hpp.cc | 162 +++++++++++ source/api_cc/include/DeepSpin.h | 78 +++++- source/api_cc/src/DeepSpin.cc | 109 ++++++++ .../api_cc/tests/test_deepspin_model_devi.cc | 166 +++++++++++ 8 files changed, 1063 insertions(+), 2 deletions(-) create mode 100644 source/api_c/tests/test_deepspin_model_devi_hpp.cc create mode 100644 source/api_cc/tests/test_deepspin_model_devi.cc diff --git a/source/api_c/include/c_api.h b/source/api_c/include/c_api.h index b214d3c7a9..c34a6909a5 100644 --- a/source/api_c/include/c_api.h +++ b/source/api_c/include/c_api.h @@ -978,6 +978,53 @@ void DP_DeepPotModelDeviCompute2(DP_DeepPotModelDevi* dp, double* virial, double* atomic_energy, double* atomic_virial); + +/** + * @brief Evaluate the energy, force, magnetic force and virial by using a DP + * spin model deviation. (double version) + * @version 2 + * @param[in] dp The DP spin model deviation to use. + * @param[in] nframes The number of frames. Only support 1 for now. + * @param[in] natoms The number of atoms. + * @param[in] coord The coordinates of atoms. The array should be of size natoms + *x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be + *of size nframes x natoms x 3. + * @param[in] atype The atom types. The array should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size 9. Pass + *NULL if pbc is not used. + * @param[in] fparam The frame parameters. The array can be of size nframes x + *dim_fparam. + * @param[in] aparam The atom parameters. The array can be of size nframes x + *natoms x dim_aparam. + * @param[out] energy Output energy. + * @param[out] force Output force. The array should be of size natoms x 3. + * @param[out] force_mag Output magnetic force on each atom. The array should be + * of size natoms x 3. + * @param[out] virial Output virial. The array should be of size 9. + * @param[out] atomic_energy Output atomic energy. The array should be of size + *natoms. + * @param[out] atomic_virial Output atomic virial. The array should be of size + *natoms x 9. + * @warning The output arrays should be allocated before calling this function. + *Pass NULL if not required. + * @since API version 24 + **/ +void DP_DeepSpinModelDeviCompute2(DP_DeepSpinModelDevi* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); /** * @brief Evaluate the energy, force and virial by using a DP model deviation *with neighbor list. (float version) @@ -1018,6 +1065,53 @@ void DP_DeepPotModelDeviComputef2(DP_DeepPotModelDevi* dp, float* atomic_energy, float* atomic_virial); +/** + * @brief Evaluate the energy, force, magnetic force and virial by using a DP + * spin model deviation. (float version) + * @version 2 + * @param[in] dp The DP spin model deviation to use. + * @param[in] nframes The number of frames. Only support 1 for now. + * @param[in] natoms The number of atoms. + * @param[in] coord The coordinates of atoms. The array should be of size natoms + *x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should be + *of size nframes x natoms x 3. + * @param[in] atype The atom types. The array should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size 9. Pass + *NULL if pbc is not used. + * @param[in] fparam The frame parameters. The array can be of size nframes x + *dim_fparam. + * @param[in] aparam The atom parameters. The array can be of size nframes x + *natoms x dim_aparam. + * @param[out] energy Output energy. + * @param[out] force Output force. The array should be of size natoms x 3. + * @param[out] force_mag Output magnetic force on each atom. The array should be + * of size natoms x 3. + * @param[out] virial Output virial. The array should be of size 9. + * @param[out] atomic_energy Output atomic energy. The array should be of size + *natoms. + * @param[out] atomic_virial Output atomic virial. The array should be of size + *natoms x 9. + * @warning The output arrays should be allocated before calling this function. + *Pass NULL if not required. + * @since API version 24 + **/ +void DP_DeepSpinModelDeviComputef2(DP_DeepSpinModelDevi* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); + // deprecated interface version1 /** * @brief Evaluate the energy, force and virial by using a DP model deviation @@ -1171,6 +1265,7 @@ void DP_DeepPotModelDeviComputeNList2(DP_DeepPotModelDevi* dp, *natoms x 9. * @warning The output arrays should be allocated before calling this function. *Pass NULL if not required. + * @since API version 24 **/ void DP_DeepSpinModelDeviComputeNList2(DP_DeepSpinModelDevi* dp, const int nframes, @@ -1269,6 +1364,7 @@ void DP_DeepPotModelDeviComputeNListf2(DP_DeepPotModelDevi* dp, *natoms x 9. * @warning The output arrays should be allocated before calling this function. *Pass NULL if not required. + * @since API version 24 **/ void DP_DeepSpinModelDeviComputeNListf2(DP_DeepSpinModelDevi* dp, const int nframes, diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp index 37a2d89aa1..9e1a611869 100644 --- a/source/api_c/include/deepmd.hpp +++ b/source/api_c/include/deepmd.hpp @@ -389,6 +389,62 @@ inline void _DP_DeepPotModelDeviCompute(DP_DeepPotModelDevi *dp, atomic_virial); } +template +inline void _DP_DeepSpinModelDeviCompute(DP_DeepSpinModelDevi *dp, + const int natom, + const FPTYPE *coord, + const FPTYPE *spin, + const int *atype, + const FPTYPE *cell, + const FPTYPE *fparam, + const FPTYPE *aparam, + double *energy, + FPTYPE *force, + FPTYPE *force_mag, + FPTYPE *virial, + FPTYPE *atomic_energy, + FPTYPE *atomic_virial); + +template <> +inline void _DP_DeepSpinModelDeviCompute(DP_DeepSpinModelDevi *dp, + const int natom, + const double *coord, + const double *spin, + const int *atype, + const double *cell, + const double *fparam, + const double *aparam, + double *energy, + double *force, + double *force_mag, + double *virial, + double *atomic_energy, + double *atomic_virial) { + DP_DeepSpinModelDeviCompute2(dp, 1, natom, coord, spin, atype, cell, fparam, + aparam, energy, force, force_mag, virial, + atomic_energy, atomic_virial); +} + +template <> +inline void _DP_DeepSpinModelDeviCompute(DP_DeepSpinModelDevi *dp, + const int natom, + const float *coord, + const float *spin, + const int *atype, + const float *cell, + const float *fparam, + const float *aparam, + double *energy, + float *force, + float *force_mag, + float *virial, + float *atomic_energy, + float *atomic_virial) { + DP_DeepSpinModelDeviComputef2(dp, 1, natom, coord, spin, atype, cell, fparam, + aparam, energy, force, force_mag, virial, + atomic_energy, atomic_virial); +} + template inline void _DP_DeepPotModelDeviComputeNList(DP_DeepPotModelDevi *dp, const int natom, @@ -2454,6 +2510,208 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { aparam_nall = DP_DeepSpinModelDeviIsAParamNAll(dp); dpbase = (DP_DeepBaseModelDevi *)dp; }; + + /** + * @brief Evaluate the energy, force, magnetic force and virial by using this + *DP spin model deviation. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9 (PBC) or empty (no PBC). + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + **/ + template + void compute( + std::vector &ener, + std::vector> &force, + std::vector> &force_mag, + std::vector> &virial, + const std::vector &coord, + const std::vector &spin, + const std::vector &atype, + const std::vector &box, + const std::vector &fparam = std::vector(), + const std::vector &aparam = std::vector()) { + unsigned int natoms = atype.size(); + unsigned int nframes = 1; + assert(natoms * 3 == coord.size()); + if (!box.empty()) { + assert(box.size() == 9); + } + const VALUETYPE *coord_ = &coord[0]; + const VALUETYPE *spin_ = &spin[0]; + const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; + const int *atype_ = &atype[0]; + + // memory will be continuous for std::vector but not + // std::vector + std::vector energy_flat(numb_models); + std::vector force_flat(static_cast(numb_models) * + natoms * 3); + std::vector force_mag_flat(static_cast(numb_models) * + natoms * 3); + std::vector virial_flat(numb_models * 9); + double *ener_ = &energy_flat[0]; + VALUETYPE *force_ = &force_flat[0]; + VALUETYPE *force_mag_ = &force_mag_flat[0]; + VALUETYPE *virial_ = &virial_flat[0]; + std::vector fparam_, aparam_; + validate_fparam_aparam(nframes, natoms, fparam, aparam); + tile_fparam_aparam(fparam_, nframes, dfparam, fparam); + tile_fparam_aparam(aparam_, nframes, natoms * daparam, aparam); + const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; + const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; + + _DP_DeepSpinModelDeviCompute( + dp, natoms, coord_, spin_, atype_, box_, fparam__, aparam__, ener_, + force_, force_mag_, virial_, nullptr, nullptr); + DP_CHECK_OK(DP_DeepSpinModelDeviCheckOK, dp); + + // reshape + ener.resize(numb_models); + force.resize(numb_models); + force_mag.resize(numb_models); + // virial.resize(numb_models); + for (int i = 0; i < numb_models; i++) { + ener[i] = energy_flat[i]; + force[i].resize(static_cast(natoms) * 3); + force_mag[i].resize(static_cast(natoms) * 3); + virial[i].resize(9); + for (int j = 0; j < natoms * 3; j++) { + force[i][j] = force_flat[i * natoms * 3 + j]; + } + for (int j = 0; j < natoms * 3; j++) { + force_mag[i][j] = force_mag_flat[i * natoms * 3 + j]; + } + // for (int j = 0; j < 9; j++) { + // virial[i][j] = virial_flat[i * 9 + j]; + // } + } + }; + /** + * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, + * and atomic virial by using this DP spin model deviation. + * @param[out] ener The system energy. + * @param[out] force The force on each atom. + * @param[out] force_mag The magnetic force on each atom. + * @param[out] virial The virial. + * @param[out] atom_energy The atomic energy. + * @param[out] atom_virial The atomic virial. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9 (PBC) or empty (no PBC). + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. + **/ + template + void compute( + std::vector &ener, + std::vector> &force, + std::vector> &force_mag, + std::vector> &virial, + std::vector> &atom_energy, + std::vector> &atom_virial, + const std::vector &coord, + const std::vector &spin, + const std::vector &atype, + const std::vector &box, + const std::vector &fparam = std::vector(), + const std::vector &aparam = std::vector()) { + unsigned int natoms = atype.size(); + unsigned int nframes = 1; + assert(natoms * 3 == coord.size()); + if (!box.empty()) { + assert(box.size() == 9); + } + const VALUETYPE *coord_ = &coord[0]; + const VALUETYPE *spin_ = &spin[0]; + const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr; + const int *atype_ = &atype[0]; + + std::vector energy_flat(numb_models); + std::vector force_flat(static_cast(numb_models) * + natoms * 3); + std::vector force_mag_flat(static_cast(numb_models) * + natoms * 3); + std::vector virial_flat(numb_models * 9); + std::vector atom_energy_flat(static_cast(numb_models) * + natoms); + std::vector atom_virial_flat(static_cast(numb_models) * + natoms * 9); + double *ener_ = &energy_flat[0]; + VALUETYPE *force_ = &force_flat[0]; + VALUETYPE *force_mag_ = &force_mag_flat[0]; + VALUETYPE *virial_ = &virial_flat[0]; + VALUETYPE *atomic_ener_ = &atom_energy_flat[0]; + VALUETYPE *atomic_virial_ = &atom_virial_flat[0]; + std::vector fparam_, aparam_; + validate_fparam_aparam(nframes, natoms, fparam, aparam); + tile_fparam_aparam(fparam_, nframes, dfparam, fparam); + tile_fparam_aparam(aparam_, nframes, natoms * daparam, aparam); + const VALUETYPE *fparam__ = !fparam_.empty() ? &fparam_[0] : nullptr; + const VALUETYPE *aparam__ = !aparam_.empty() ? &aparam_[0] : nullptr; + + _DP_DeepSpinModelDeviCompute( + dp, natoms, coord_, spin_, atype_, box_, fparam__, aparam__, ener_, + force_, force_mag_, virial_, atomic_ener_, atomic_virial_); + DP_CHECK_OK(DP_DeepSpinModelDeviCheckOK, dp); + + // reshape + ener.resize(numb_models); + force.resize(numb_models); + force_mag.resize(numb_models); + virial.resize(numb_models); + atom_energy.resize(numb_models); + atom_virial.resize(numb_models); + for (int i = 0; i < numb_models; i++) { + ener[i] = energy_flat[i]; + force[i].resize(static_cast(natoms) * 3); + force_mag[i].resize(static_cast(natoms) * 3); + virial[i].resize(9); + atom_energy[i].resize(natoms); + atom_virial[i].resize(static_cast(natoms) * 9); + for (int j = 0; j < natoms * 3; j++) { + force[i][j] = force_flat[i * natoms * 3 + j]; + } + for (int j = 0; j < natoms * 3; j++) { + force_mag[i][j] = force_mag_flat[i * natoms * 3 + j]; + } + // for (int j = 0; j < 9; j++) { + // virial[i][j] = virial_flat[i * 9 + j]; + // } + for (int j = 0; j < natoms; j++) { + atom_energy[i][j] = atom_energy_flat[i * natoms + j]; + } + // for (int j = 0; j < natoms * 9; j++) { + // atom_virial[i][j] = atom_virial_flat[i * natoms * 9 + j]; + // } + } + }; + /** * @brief Evaluate the energy, force, magnetic force and virial by using this * DP spin model deviation. diff --git a/source/api_c/src/c_api.cc b/source/api_c/src/c_api.cc index 0021254ab4..eba9be3664 100644 --- a/source/api_c/src/c_api.cc +++ b/source/api_c/src/c_api.cc @@ -798,6 +798,118 @@ template void DP_DeepPotModelDeviCompute_variant(DP_DeepPotModelDevi* dp, float* atomic_energy, float* atomic_virial); +template +void DP_DeepSpinModelDeviCompute_variant(DP_DeepSpinModelDevi* dp, + const int nframes, + const int natoms, + const VALUETYPE* coord, + const VALUETYPE* spin, + const int* atype, + const VALUETYPE* cell, + const VALUETYPE* fparam, + const VALUETYPE* aparam, + double* energy, + VALUETYPE* force, + VALUETYPE* force_mag, + VALUETYPE* virial, + VALUETYPE* atomic_energy, + VALUETYPE* atomic_virial) { + if (nframes > 1) { + throw std::runtime_error("nframes > 1 not supported yet"); + } + // init C++ vectors from C arrays + std::vector coord_(coord, coord + natoms * 3); + std::vector spin_(spin, spin + natoms * 3); + std::vector atype_(atype, atype + natoms); + std::vector cell_; + if (cell) { + // pbc + cell_.assign(cell, cell + 9); + } + std::vector fparam_; + if (fparam) { + fparam_.assign(fparam, fparam + dp->dfparam); + } + std::vector aparam_; + if (aparam) { + aparam_.assign(aparam, aparam + nframes * natoms * dp->daparam); + } + // different from DeepPot + std::vector e; + std::vector> f, fm, v, ae, av; + + if (atomic_energy || atomic_virial) { + DP_REQUIRES_OK(dp, dp->dp.compute(e, f, fm, v, ae, av, coord_, spin_, + atype_, cell_, fparam_, aparam_)); + } else { + DP_REQUIRES_OK(dp, dp->dp.compute(e, f, fm, v, coord_, spin_, atype_, cell_, + fparam_, aparam_)); + } + // 2D vector to 2D array, flatten first + if (energy) { + std::copy(e.begin(), e.end(), energy); + } + if (force) { + std::vector f_flat; + flatten_vector(f_flat, f); + std::copy(f_flat.begin(), f_flat.end(), force); + } + if (force_mag) { + std::vector fm_flat; + flatten_vector(fm_flat, fm); + std::copy(fm_flat.begin(), fm_flat.end(), force_mag); + } + // if (virial) { + // std::vector v_flat; + // flatten_vector(v_flat, v); + // std::copy(v_flat.begin(), v_flat.end(), virial); + // } + if (atomic_energy) { + std::vector ae_flat; + flatten_vector(ae_flat, ae); + std::copy(ae_flat.begin(), ae_flat.end(), atomic_energy); + } + // if (atomic_virial) { + // std::vector av_flat; + // flatten_vector(av_flat, av); + // std::copy(av_flat.begin(), av_flat.end(), atomic_virial); + // } +} + +template void DP_DeepSpinModelDeviCompute_variant( + DP_DeepSpinModelDevi* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial); + +template void DP_DeepSpinModelDeviCompute_variant( + DP_DeepSpinModelDevi* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial); + template void DP_DeepPotModelDeviComputeNList_variant(DP_DeepPotModelDevi* dp, const int nframes, @@ -1709,6 +1821,46 @@ void DP_DeepPotModelDeviComputef2(DP_DeepPotModelDevi* dp, virial, atomic_energy, atomic_virial); } +void DP_DeepSpinModelDeviCompute2(DP_DeepSpinModelDevi* dp, + const int nframes, + const int natoms, + const double* coord, + const double* spin, + const int* atype, + const double* cell, + const double* fparam, + const double* aparam, + double* energy, + double* force, + double* force_mag, + double* virial, + double* atomic_energy, + double* atomic_virial) { + DP_DeepSpinModelDeviCompute_variant( + dp, nframes, natoms, coord, spin, atype, cell, fparam, aparam, energy, + force, force_mag, virial, atomic_energy, atomic_virial); +} + +void DP_DeepSpinModelDeviComputef2(DP_DeepSpinModelDevi* dp, + const int nframes, + const int natoms, + const float* coord, + const float* spin, + const int* atype, + const float* cell, + const float* fparam, + const float* aparam, + double* energy, + float* force, + float* force_mag, + float* virial, + float* atomic_energy, + float* atomic_virial) { + DP_DeepSpinModelDeviCompute_variant( + dp, nframes, natoms, coord, spin, atype, cell, fparam, aparam, energy, + force, force_mag, virial, atomic_energy, atomic_virial); +} + void DP_DeepPotModelDeviComputeNList(DP_DeepPotModelDevi* dp, const int natoms, const double* coord, diff --git a/source/api_c/tests/test_deepspin_a_hpp_tf.cc b/source/api_c/tests/test_deepspin_a_hpp_tf.cc index 4d4899543a..5a12d2d04d 100644 --- a/source/api_c/tests/test_deepspin_a_hpp_tf.cc +++ b/source/api_c/tests/test_deepspin_a_hpp_tf.cc @@ -278,3 +278,47 @@ TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_lmp_nlist) { // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); // } } + +TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_lmp_nlist_atomic) { + using VALUETYPE = TypeParam; + const std::vector& coord = this->coord; + const std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + std::vector& expected_e = this->expected_e; + std::vector& expected_f = this->expected_f; + std::vector& expected_fm = this->expected_fm; + // std::vector& expected_v = this->expected_v; + unsigned int& natoms = this->natoms; + double& expected_tot_e = this->expected_tot_e; + // std::vector& expected_tot_v = this->expected_tot_v; + deepmd::hpp::DeepSpin& dp = this->dp; + double ener; + std::vector force, force_mag, virial, atom_ener, atom_vir; + std::vector > nlist_data = {{1}, {0}, {3}, {2}}; + std::vector ilist(natoms), numneigh(natoms); + std::vector firstneigh(natoms); + deepmd::hpp::InputNlist inlist(natoms, &ilist[0], &numneigh[0], + &firstneigh[0]); + deepmd::hpp::convert_nlist(inlist, nlist_data); + dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, + atype, box, 0, inlist, 0); + + EXPECT_EQ(force.size(), natoms * 3); + EXPECT_EQ(force_mag.size(), natoms * 3); + // EXPECT_EQ(virial.size(), 9); + + EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); + } + for (int ii = 0; ii < natoms * 3; ++ii) { + EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); + } + for (int ii = 0; ii < natoms; ++ii) { + EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); + } + // for (int ii = 0; ii < 3 * 3; ++ii) { + // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); + // } +} diff --git a/source/api_c/tests/test_deepspin_model_devi_hpp.cc b/source/api_c/tests/test_deepspin_model_devi_hpp.cc new file mode 100644 index 0000000000..c6bbdef8a8 --- /dev/null +++ b/source/api_c/tests/test_deepspin_model_devi_hpp.cc @@ -0,0 +1,162 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#include + +#include +#include +#include +#include + +#include "deepmd.hpp" +#include "test_utils.h" + +template +class TestInferDeepSpinModeDevi : public ::testing::Test { + protected: + std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, + 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + std::vector spin = {0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., + 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0.}; + std::vector atype = {0, 1, 1, 0, 1, 1}; + std::vector box = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; + int natoms; + + deepmd::hpp::DeepSpin dp0; + deepmd::hpp::DeepSpin dp1; + deepmd::hpp::DeepSpinModelDevi dp_md; + + void SetUp() override { + { + dp0.init("../../tests/infer/deeppot_dpa_spin.pth"); + } + { + dp1.init("../../tests/infer/deeppot_dpa_spin.pth"); + } + dp_md.init( + std::vector({"../../tests/infer/deeppot_dpa_spin.pth", + "../../tests/infer/deeppot_dpa_spin.pth"})); + }; + + void TearDown() override {}; +}; + +TYPED_TEST_SUITE(TestInferDeepSpinModeDevi, ValueTypes); + +TYPED_TEST(TestInferDeepSpinModeDevi, attrs) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + int& natoms = this->natoms; + deepmd::hpp::DeepSpin& dp0 = this->dp0; + deepmd::hpp::DeepSpin& dp1 = this->dp1; + deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md; + EXPECT_EQ(dp0.cutoff(), dp_md.cutoff()); + EXPECT_EQ(dp0.numb_types(), dp_md.numb_types()); + // EXPECT_EQ(dp0.dim_fparam(), dp_md.dim_fparam()); + // EXPECT_EQ(dp0.dim_aparam(), dp_md.dim_aparam()); + EXPECT_EQ(dp1.cutoff(), dp_md.cutoff()); + EXPECT_EQ(dp1.numb_types(), dp_md.numb_types()); + // EXPECT_EQ(dp1.dim_fparam(), dp_md.dim_fparam()); + // EXPECT_EQ(dp1.dim_aparam(), dp_md.dim_aparam()); +} + +TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_nlist) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + int& natoms = this->natoms; + deepmd::hpp::DeepSpin& dp0 = this->dp0; + deepmd::hpp::DeepSpin& dp1 = this->dp1; + deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md; + float rc = dp_md.cutoff(); + int nloc = coord.size() / 3; + + int nmodel = 2; + std::vector edir(nmodel), emd; + std::vector > fdir(nmodel), fmagdir(nmodel), + vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd; + dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], coord, spin, atype, box); + dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], coord, spin, atype, box); + dp_md.compute(emd, fmd, fmmagd, vmd, coord, spin, atype, box); + + EXPECT_EQ(edir.size(), emd.size()); + EXPECT_EQ(fdir.size(), fmd.size()); + EXPECT_EQ(fmagdir.size(), fmmagd.size()); + // EXPECT_EQ(vdir.size(), vmd.size()); + for (int kk = 0; kk < nmodel; ++kk) { + EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); + EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); + // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); + } + for (int kk = 0; kk < nmodel; ++kk) { + EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); + for (int ii = 0; ii < fdir[0].size(); ++ii) { + EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); + } + for (int ii = 0; ii < fmagdir[0].size(); ++ii) { + EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); + } + // for (int ii = 0; ii < vdir[0].size(); ++ii) { + // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); + // } + } +} + +TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_nlist_atomic) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + int& natoms = this->natoms; + deepmd::hpp::DeepSpin& dp0 = this->dp0; + deepmd::hpp::DeepSpin& dp1 = this->dp1; + deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md; + + int nmodel = 2; + std::vector edir(nmodel), emd; + std::vector > fdir(nmodel), fmagdir(nmodel), + vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd, aedir(nmodel), aemd, + avdir(nmodel), avmd(nmodel); + dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], aedir[0], avdir[0], coord, + spin, atype, box); + dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], aedir[1], avdir[1], coord, + spin, atype, box); + dp_md.compute(emd, fmd, fmmagd, vmd, aemd, avmd, coord, spin, atype, box); + + EXPECT_EQ(edir.size(), emd.size()); + EXPECT_EQ(fdir.size(), fmd.size()); + EXPECT_EQ(fmagdir.size(), fmmagd.size()); + // EXPECT_EQ(vdir.size(), vmd.size()); + EXPECT_EQ(aedir.size(), aemd.size()); + // EXPECT_EQ(avdir.size(), avmd.size()); + for (int kk = 0; kk < nmodel; ++kk) { + EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); + EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); + // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); + EXPECT_EQ(aedir[kk].size(), aemd[kk].size()); + // EXPECT_EQ(avdir[kk].size(), avmd[kk].size()); + } + for (int kk = 0; kk < nmodel; ++kk) { + EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); + for (int ii = 0; ii < fdir[0].size(); ++ii) { + EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); + } + for (int ii = 0; ii < fmagdir[0].size(); ++ii) { + EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); + } + // for (int ii = 0; ii < vdir[0].size(); ++ii) { + // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); + // } + for (int ii = 0; ii < aedir[0].size(); ++ii) { + EXPECT_LT(fabs(aedir[kk][ii] - aemd[kk][ii]), EPSILON); + } + // for (int ii = 0; ii < avdir[0].size(); ++ii) { + // EXPECT_LT(fabs(avdir[kk][ii] - avmd[kk][ii]), EPSILON); + // } + } +} diff --git a/source/api_cc/include/DeepSpin.h b/source/api_cc/include/DeepSpin.h index 8b1e896e73..4fc9972378 100644 --- a/source/api_cc/include/DeepSpin.h +++ b/source/api_cc/include/DeepSpin.h @@ -447,10 +447,84 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { const int& gpu_rank = 0, const std::vector& file_contents = std::vector()); + /** + * @brief Evaluate the energy, force and virial by using these DP spin models. + * @param[out] all_ener The system energies of all models. + * @param[out] all_force The forces on each atom of all models. + * @param[out] all_force_mag The magnetic forces on each atom of all models. + * @param[out] all_virial The virials of all models. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. dim_aparam. Then all frames and atoms are provided with the + *same aparam. + **/ + template + void compute(std::vector& all_ener, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); + + /** + * @brief Evaluate the energy, force, virial, atomic energy, and atomic virial + *by using these DP spin models. + * @param[out] all_ener The system energies of all models. + * @param[out] all_force The forces on each atom of all models. + * @param[out] all_force_mag The magnetic forces on each atom of all models. + * @param[out] all_virial The virials of all models. + * @param[out] all_atom_energy The atomic energies of all models. + * @param[out] all_atom_virial The atomic virials of all models. + * @param[in] coord The coordinates of atoms. The array should be of size + *nframes x natoms x 3. + * @param[in] spin The spins of atoms, [0, 0, 0] if no spin. The array should + *be of size nframes x natoms x 3. + * @param[in] atype The atom types. The list should contain natoms ints. + * @param[in] box The cell of the region. The array should be of size nframes + *x 9. + * @param[in] fparam The frame parameter. The array can be of size : + * nframes x dim_fparam. + * dim_fparam. Then all frames are assumed to be provided with the same + *fparam. + * @param[in] aparam The atomic parameter The array can be of size : + * nframes x natoms x dim_aparam. + * natoms x dim_aparam. Then all frames are assumed to be provided with the + *same aparam. dim_aparam. Then all frames and atoms are provided with the + *same aparam. + **/ + template + void compute(std::vector& all_ener, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, + const std::vector& coord, + const std::vector& spin, + const std::vector& atype, + const std::vector& box, + const std::vector& fparam = std::vector(), + const std::vector& aparam = std::vector()); /** * @brief Evaluate the energy, force, magnetic force and virial by using these - *DP models with spin input. + *DP spin models. * @param[out] all_ener The system energies of all models. * @param[out] all_force The forces on each atom of all models. * @param[out] all_force_mag The magnetic forces on each atom of all models. @@ -492,7 +566,7 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { /** * @brief Evaluate the energy, force, magnetic force, virial, atomic energy, - *and atomic virial by using these DP models with spin input. + *and atomic virial by using these DP spin models. * @param[out] all_ener The system energies of all models. * @param[out] all_force The forces on each atom of all models. * @param[out] all_force_mag The magnetic forces on each atom of all models. diff --git a/source/api_cc/src/DeepSpin.cc b/source/api_cc/src/DeepSpin.cc index 1702e8a45d..d761e9d3c2 100644 --- a/source/api_cc/src/DeepSpin.cc +++ b/source/api_cc/src/DeepSpin.cc @@ -489,6 +489,115 @@ void DeepSpinModelDevi::init(const std::vector& models, inited = true; } +template +void DeepSpinModelDevi::compute( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam_) { + // without nlist + if (numb_models == 0) { + return; + } + all_energy.resize(numb_models); + all_force.resize(numb_models); + all_force_mag.resize(numb_models); + all_virial.resize(numb_models); + for (unsigned ii = 0; ii < numb_models; ++ii) { + dps[ii]->compute(all_energy[ii], all_force[ii], all_force_mag[ii], + all_virial[ii], dcoord_, dspin_, datype_, dbox, fparam, + aparam_); + } +} + +template void DeepSpinModelDevi::compute( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepSpinModelDevi::compute( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template +void DeepSpinModelDevi::compute( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam_) { + if (numb_models == 0) { + return; + } + all_energy.resize(numb_models); + all_force.resize(numb_models); + all_force_mag.resize(numb_models); + all_virial.resize(numb_models); + all_atom_energy.resize(numb_models); + all_atom_virial.resize(numb_models); + for (unsigned ii = 0; ii < numb_models; ++ii) { + dps[ii]->compute(all_energy[ii], all_force[ii], all_force_mag[ii], + all_virial[ii], all_atom_energy[ii], all_atom_virial[ii], + dcoord_, dspin_, datype_, dbox, fparam, aparam_); + } +} + +template void DeepSpinModelDevi::compute( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + +template void DeepSpinModelDevi::compute( + std::vector& all_energy, + std::vector>& all_force, + std::vector>& all_force_mag, + std::vector>& all_virial, + std::vector>& all_atom_energy, + std::vector>& all_atom_virial, + const std::vector& dcoord_, + const std::vector& dspin_, + const std::vector& datype_, + const std::vector& dbox, + const std::vector& fparam, + const std::vector& aparam); + // support spin // nlist, no atomic template diff --git a/source/api_cc/tests/test_deepspin_model_devi.cc b/source/api_cc/tests/test_deepspin_model_devi.cc new file mode 100644 index 0000000000..fcc4a4315d --- /dev/null +++ b/source/api_cc/tests/test_deepspin_model_devi.cc @@ -0,0 +1,166 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#include +#include +#include +#include + +#include +#include +#include +#include + +#include "DeepSpin.h" +#include "neighbor_list.h" +#include "test_utils.h" + +template +class TestInferDeepSpinModeDevi : public ::testing::Test { + protected: + std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, + 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + std::vector spin = {0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., + 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0.}; + std::vector atype = {0, 1, 1, 0, 1, 1}; + std::vector box = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; + int natoms; + + deepmd::DeepSpin dp0; + deepmd::DeepSpin dp1; + deepmd::DeepSpinModelDevi dp_md; + + void SetUp() override { + { + dp0.init("../../tests/infer/deeppot_dpa_spin.pth"); + } + { + dp1.init("../../tests/infer/deeppot_dpa_spin.pth"); + } + dp_md.init( + std::vector({"../../tests/infer/deeppot_dpa_spin.pth", + "../../tests/infer/deeppot_dpa_spin.pth"})); + }; + + void TearDown() override {}; +}; + +TYPED_TEST_SUITE(TestInferDeepSpinModeDevi, ValueTypes); + +TYPED_TEST(TestInferDeepSpinModeDevi, attrs) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + int& natoms = this->natoms; + deepmd::DeepSpin& dp0 = this->dp0; + deepmd::DeepSpin& dp1 = this->dp1; + deepmd::DeepSpinModelDevi& dp_md = this->dp_md; + EXPECT_EQ(dp0.cutoff(), dp_md.cutoff()); + EXPECT_EQ(dp0.numb_types(), dp_md.numb_types()); + EXPECT_EQ(dp0.dim_fparam(), dp_md.dim_fparam()); + EXPECT_EQ(dp0.dim_aparam(), dp_md.dim_aparam()); + EXPECT_EQ(dp1.cutoff(), dp_md.cutoff()); + EXPECT_EQ(dp1.numb_types(), dp_md.numb_types()); + EXPECT_EQ(dp1.dim_fparam(), dp_md.dim_fparam()); + EXPECT_EQ(dp1.dim_aparam(), dp_md.dim_aparam()); +} + +TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_nlist) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + int& natoms = this->natoms; + deepmd::DeepSpin& dp0 = this->dp0; + deepmd::DeepSpin& dp1 = this->dp1; + deepmd::DeepSpinModelDevi& dp_md = this->dp_md; + float rc = dp_md.cutoff(); + int nloc = coord.size() / 3; + + int nmodel = 2; + std::vector edir(nmodel), emd; + std::vector > fdir(nmodel), fmagdir(nmodel), + vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd; + dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], coord, spin, atype, box); + dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], coord, spin, atype, box); + dp_md.compute(emd, fmd, fmmagd, vmd, coord, spin, atype, box); + + EXPECT_EQ(edir.size(), emd.size()); + EXPECT_EQ(fdir.size(), fmd.size()); + EXPECT_EQ(fmagdir.size(), fmmagd.size()); + // EXPECT_EQ(vdir.size(), vmd.size()); + for (int kk = 0; kk < nmodel; ++kk) { + EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); + EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); + // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); + } + for (int kk = 0; kk < nmodel; ++kk) { + EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); + for (int ii = 0; ii < fdir[0].size(); ++ii) { + EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); + } + for (int ii = 0; ii < fmagdir[0].size(); ++ii) { + EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); + } + // for (int ii = 0; ii < vdir[0].size(); ++ii) { + // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); + // } + } +} + +TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_nlist_atomic) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + int& natoms = this->natoms; + deepmd::DeepSpin& dp0 = this->dp0; + deepmd::DeepSpin& dp1 = this->dp1; + deepmd::DeepSpinModelDevi& dp_md = this->dp_md; + + int nmodel = 2; + std::vector edir(nmodel), emd; + std::vector > fdir(nmodel), fmagdir(nmodel), + vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd, aedir(nmodel), aemd, + avdir(nmodel), avmd(nmodel); + dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], aedir[0], avdir[0], coord, + spin, atype, box); + dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], aedir[1], avdir[1], coord, + spin, atype, box); + dp_md.compute(emd, fmd, fmmagd, vmd, aemd, avmd, coord, spin, atype, box); + + EXPECT_EQ(edir.size(), emd.size()); + EXPECT_EQ(fdir.size(), fmd.size()); + EXPECT_EQ(fmagdir.size(), fmmagd.size()); + // EXPECT_EQ(vdir.size(), vmd.size()); + EXPECT_EQ(aedir.size(), aemd.size()); + // EXPECT_EQ(avdir.size(), avmd.size()); + for (int kk = 0; kk < nmodel; ++kk) { + EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); + EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); + // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); + EXPECT_EQ(aedir[kk].size(), aemd[kk].size()); + // EXPECT_EQ(avdir[kk].size(), avmd[kk].size()); + } + for (int kk = 0; kk < nmodel; ++kk) { + EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); + for (int ii = 0; ii < fdir[0].size(); ++ii) { + EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); + } + for (int ii = 0; ii < fmagdir[0].size(); ++ii) { + EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); + } + // for (int ii = 0; ii < vdir[0].size(); ++ii) { + // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); + // } + for (int ii = 0; ii < aedir[0].size(); ++ii) { + EXPECT_LT(fabs(aedir[kk][ii] - aemd[kk][ii]), EPSILON); + } + // for (int ii = 0; ii < avdir[0].size(); ++ii) { + // EXPECT_LT(fabs(avdir[kk][ii] - avmd[kk][ii]), EPSILON); + // } + } +} From 31d69db98e41992d9150ad9379e6606ebc0cf9c6 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sat, 9 Nov 2024 22:41:04 +0800 Subject: [PATCH 88/94] Delete test_deepspin_model_devi_hpp.cc --- .../tests/test_deepspin_model_devi_hpp.cc | 162 ------------------ 1 file changed, 162 deletions(-) delete mode 100644 source/api_c/tests/test_deepspin_model_devi_hpp.cc diff --git a/source/api_c/tests/test_deepspin_model_devi_hpp.cc b/source/api_c/tests/test_deepspin_model_devi_hpp.cc deleted file mode 100644 index c6bbdef8a8..0000000000 --- a/source/api_c/tests/test_deepspin_model_devi_hpp.cc +++ /dev/null @@ -1,162 +0,0 @@ -// SPDX-License-Identifier: LGPL-3.0-or-later -#include - -#include -#include -#include -#include - -#include "deepmd.hpp" -#include "test_utils.h" - -template -class TestInferDeepSpinModeDevi : public ::testing::Test { - protected: - std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, - 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, - 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; - std::vector spin = {0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., - 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0.}; - std::vector atype = {0, 1, 1, 0, 1, 1}; - std::vector box = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; - int natoms; - - deepmd::hpp::DeepSpin dp0; - deepmd::hpp::DeepSpin dp1; - deepmd::hpp::DeepSpinModelDevi dp_md; - - void SetUp() override { - { - dp0.init("../../tests/infer/deeppot_dpa_spin.pth"); - } - { - dp1.init("../../tests/infer/deeppot_dpa_spin.pth"); - } - dp_md.init( - std::vector({"../../tests/infer/deeppot_dpa_spin.pth", - "../../tests/infer/deeppot_dpa_spin.pth"})); - }; - - void TearDown() override {}; -}; - -TYPED_TEST_SUITE(TestInferDeepSpinModeDevi, ValueTypes); - -TYPED_TEST(TestInferDeepSpinModeDevi, attrs) { - using VALUETYPE = TypeParam; - std::vector& coord = this->coord; - std::vector& spin = this->spin; - std::vector& atype = this->atype; - std::vector& box = this->box; - int& natoms = this->natoms; - deepmd::hpp::DeepSpin& dp0 = this->dp0; - deepmd::hpp::DeepSpin& dp1 = this->dp1; - deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md; - EXPECT_EQ(dp0.cutoff(), dp_md.cutoff()); - EXPECT_EQ(dp0.numb_types(), dp_md.numb_types()); - // EXPECT_EQ(dp0.dim_fparam(), dp_md.dim_fparam()); - // EXPECT_EQ(dp0.dim_aparam(), dp_md.dim_aparam()); - EXPECT_EQ(dp1.cutoff(), dp_md.cutoff()); - EXPECT_EQ(dp1.numb_types(), dp_md.numb_types()); - // EXPECT_EQ(dp1.dim_fparam(), dp_md.dim_fparam()); - // EXPECT_EQ(dp1.dim_aparam(), dp_md.dim_aparam()); -} - -TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_nlist) { - using VALUETYPE = TypeParam; - std::vector& coord = this->coord; - std::vector& spin = this->spin; - std::vector& atype = this->atype; - std::vector& box = this->box; - int& natoms = this->natoms; - deepmd::hpp::DeepSpin& dp0 = this->dp0; - deepmd::hpp::DeepSpin& dp1 = this->dp1; - deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md; - float rc = dp_md.cutoff(); - int nloc = coord.size() / 3; - - int nmodel = 2; - std::vector edir(nmodel), emd; - std::vector > fdir(nmodel), fmagdir(nmodel), - vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd; - dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], coord, spin, atype, box); - dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], coord, spin, atype, box); - dp_md.compute(emd, fmd, fmmagd, vmd, coord, spin, atype, box); - - EXPECT_EQ(edir.size(), emd.size()); - EXPECT_EQ(fdir.size(), fmd.size()); - EXPECT_EQ(fmagdir.size(), fmmagd.size()); - // EXPECT_EQ(vdir.size(), vmd.size()); - for (int kk = 0; kk < nmodel; ++kk) { - EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); - EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); - // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); - } - for (int kk = 0; kk < nmodel; ++kk) { - EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); - for (int ii = 0; ii < fdir[0].size(); ++ii) { - EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); - } - for (int ii = 0; ii < fmagdir[0].size(); ++ii) { - EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); - } - // for (int ii = 0; ii < vdir[0].size(); ++ii) { - // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); - // } - } -} - -TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_nlist_atomic) { - using VALUETYPE = TypeParam; - std::vector& coord = this->coord; - std::vector& spin = this->spin; - std::vector& atype = this->atype; - std::vector& box = this->box; - int& natoms = this->natoms; - deepmd::hpp::DeepSpin& dp0 = this->dp0; - deepmd::hpp::DeepSpin& dp1 = this->dp1; - deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md; - - int nmodel = 2; - std::vector edir(nmodel), emd; - std::vector > fdir(nmodel), fmagdir(nmodel), - vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd, aedir(nmodel), aemd, - avdir(nmodel), avmd(nmodel); - dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], aedir[0], avdir[0], coord, - spin, atype, box); - dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], aedir[1], avdir[1], coord, - spin, atype, box); - dp_md.compute(emd, fmd, fmmagd, vmd, aemd, avmd, coord, spin, atype, box); - - EXPECT_EQ(edir.size(), emd.size()); - EXPECT_EQ(fdir.size(), fmd.size()); - EXPECT_EQ(fmagdir.size(), fmmagd.size()); - // EXPECT_EQ(vdir.size(), vmd.size()); - EXPECT_EQ(aedir.size(), aemd.size()); - // EXPECT_EQ(avdir.size(), avmd.size()); - for (int kk = 0; kk < nmodel; ++kk) { - EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); - EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); - // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); - EXPECT_EQ(aedir[kk].size(), aemd[kk].size()); - // EXPECT_EQ(avdir[kk].size(), avmd[kk].size()); - } - for (int kk = 0; kk < nmodel; ++kk) { - EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); - for (int ii = 0; ii < fdir[0].size(); ++ii) { - EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); - } - for (int ii = 0; ii < fmagdir[0].size(); ++ii) { - EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); - } - // for (int ii = 0; ii < vdir[0].size(); ++ii) { - // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); - // } - for (int ii = 0; ii < aedir[0].size(); ++ii) { - EXPECT_LT(fabs(aedir[kk][ii] - aemd[kk][ii]), EPSILON); - } - // for (int ii = 0; ii < avdir[0].size(); ++ii) { - // EXPECT_LT(fabs(avdir[kk][ii] - avmd[kk][ii]), EPSILON); - // } - } -} From 8fb64984a68e4c4792de133940ef7bf18b3bc923 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sun, 10 Nov 2024 01:00:28 +0800 Subject: [PATCH 89/94] Delete test_deepspin_a_hpp_tf.cc --- source/api_c/tests/test_deepspin_a_hpp_tf.cc | 324 ------------------- 1 file changed, 324 deletions(-) delete mode 100644 source/api_c/tests/test_deepspin_a_hpp_tf.cc diff --git a/source/api_c/tests/test_deepspin_a_hpp_tf.cc b/source/api_c/tests/test_deepspin_a_hpp_tf.cc deleted file mode 100644 index 5a12d2d04d..0000000000 --- a/source/api_c/tests/test_deepspin_a_hpp_tf.cc +++ /dev/null @@ -1,324 +0,0 @@ -// SPDX-License-Identifier: LGPL-3.0-or-later -#include - -#include -#include -#include -#include - -#include "deepmd.hpp" -#include "test_utils.h" - -template -class TestInferDeepSpinTFAHPP : public ::testing::Test { - protected: - std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, - 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; - std::vector spin = {0., 0., 1.2737, 0., 0., 1.2737, - 0., 0., 0., 0., 0., 0.}; - std::vector atype = {0, 0, 1, 1}; - std::vector box = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; - std::vector expected_e = {-7.314365618560289, -7.313531316181837, - -2.8980532245013997, -2.897373810282277}; - std::vector expected_f = { - 0.0275132293555514, -0.0112057401883111, -0.0212278132621243, - -0.0229926640905535, 0.0114378553363334, 0.019670014885563, - 0.0086502856137601, 0.0088926283192558, -0.0127014507822769, - -0.013170850878758, -0.009124743467278, 0.0142592491588383}; - std::vector expected_fm = { - 0.0066245455049449, -0.0023055088004378, 0.0294608578045521, - -0.0041979452385972, 0.0025775020220167, 0.0316295420619988, - 0.0000000000000000, 0.00000000000000000, 0.00000000000000000, - 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; - unsigned int natoms; - double expected_tot_e; - // std::vector expected_tot_v; - - deepmd::hpp::DeepSpin dp; - - void SetUp() override { - std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; - deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deepspin_nlist.pbtxt", - "deepspin_nlist_hpp.pb"); - - dp.init("deepspin_nlist_hpp.pb"); - - natoms = expected_e.size(); - EXPECT_EQ(natoms * 3, expected_f.size()); - EXPECT_EQ(natoms * 3, expected_fm.size()); - // EXPECT_EQ(natoms * 9, expected_v.size()); - expected_tot_e = 0.; - // expected_tot_v.resize(9); - // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); - for (unsigned int ii = 0; ii < natoms; ++ii) { - expected_tot_e += expected_e[ii]; - } - // for (unsigned int ii = 0; ii < natoms; ++ii) { - // for (int dd = 0; dd < 9; ++dd) { - // expected_tot_v[dd] += expected_v[ii * 9 + dd]; - // } - // } - }; - - void TearDown() override { remove("deepspin_nlist_hpp.pb"); }; -}; - -TYPED_TEST_SUITE(TestInferDeepSpinTFAHPP, ValueTypes); - -TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist) { - using VALUETYPE = TypeParam; - std::vector& coord = this->coord; - std::vector& spin = this->spin; - std::vector& atype = this->atype; - std::vector& box = this->box; - std::vector& expected_e = this->expected_e; - std::vector& expected_f = this->expected_f; - std::vector& expected_fm = this->expected_fm; - // std::vector& expected_v = this->expected_v; - unsigned int& natoms = this->natoms; - double& expected_tot_e = this->expected_tot_e; - // std::vector& expected_tot_v = this->expected_tot_v; - deepmd::hpp::DeepSpin& dp = this->dp; - double ener; - std::vector force, force_mag, virial; - - dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); - - EXPECT_EQ(force.size(), natoms * 3); - EXPECT_EQ(force_mag.size(), natoms * 3); - // EXPECT_EQ(virial.size(), 9); - - EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); - for (int ii = 0; ii < natoms * 3; ++ii) { - EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); - } - for (int ii = 0; ii < natoms * 3; ++ii) { - EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); - } - // for (int ii = 0; ii < 3 * 3; ++ii) { - // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); - // } -} - -TYPED_TEST(TestInferDeepSpinTFAHPP, cpu_build_nlist_atomic) { - using VALUETYPE = TypeParam; - const std::vector& coord = this->coord; - const std::vector& spin = this->spin; - std::vector& atype = this->atype; - std::vector& box = this->box; - std::vector& expected_e = this->expected_e; - std::vector& expected_f = this->expected_f; - std::vector& expected_fm = this->expected_fm; - // std::vector& expected_v = this->expected_v; - unsigned int& natoms = this->natoms; - double& expected_tot_e = this->expected_tot_e; - // std::vector& expected_tot_v = this->expected_tot_v; - deepmd::hpp::DeepSpin& dp = this->dp; - double ener; - std::vector force, force_mag, virial, atom_ener, atom_vir; - dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, - atype, box); - - EXPECT_EQ(force.size(), natoms * 3); - EXPECT_EQ(force_mag.size(), natoms * 3); - // EXPECT_EQ(virial.size(), 9); - EXPECT_EQ(atom_ener.size(), natoms); - // EXPECT_EQ(atom_vir.size(), natoms * 9); - - EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); - for (int ii = 0; ii < natoms * 3; ++ii) { - EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); - } - for (int ii = 0; ii < natoms * 3; ++ii) { - EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); - } - // for (int ii = 0; ii < 3 * 3; ++ii) { - // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); - // } - for (int ii = 0; ii < natoms; ++ii) { - EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); - } - // for (int ii = 0; ii < natoms * 9; ++ii) { - // EXPECT_LT(fabs(atom_vir[ii] - expected_v[ii]), EPSILON); - // } -} - -TYPED_TEST(TestInferDeepSpinTFAHPP, print_summary) { - deepmd::hpp::DeepSpin& dp = this->dp; - dp.print_summary(""); -} - -template -class TestInferDeepSpinTFANoPbcHPP : public ::testing::Test { - protected: - std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, - 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; - std::vector spin = {0., 0., 1.2737, 0., 0., 1.2737, - 0., 0., 0., 0., 0., 0.}; - std::vector atype = {0, 0, 1, 1}; - std::vector box = {100., 0., 0., 0., 100., 0., 0., 0., 100.}; - std::vector expected_e = {-7.313160384523243, -7.312173646552338, - -2.8984477845267067, - -2.8984477845267067}; - std::vector expected_f = { - 0.0277100137316238, -0.0116082489956803, -0.0211484273275705, - -0.0277100137316238, 0.0116082489956803, 0.0211484273275705, - 0.0097588349924651, 0.0091168063745397, -0.0133541952528469, - -0.0097588349924651, -0.0091168063745397, 0.0133541952528469}; - std::vector expected_fm = { - 0.0058990325687816, -0.0024712163463815, 0.0296682261295907, - -0.0060028470719556, 0.0025147062058193, 0.0321884178873188, - 0.0000000000000000, 0.00000000000000000, 0.00000000000000000, - 0.0000000000000000, 0.00000000000000000, 0.00000000000000000}; - unsigned int natoms; - double expected_tot_e; - // std::vector expected_tot_v; - - deepmd::hpp::DeepSpin dp; - - void SetUp() override { - std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; - deepmd::hpp::convert_pbtxt_to_pb(file_name, "deepspin_nlist_hpp.pb"); - - dp.init("deepspin_nlist_hpp.pb"); - - natoms = expected_e.size(); - EXPECT_EQ(natoms * 3, expected_f.size()); - EXPECT_EQ(natoms * 3, expected_fm.size()); - // EXPECT_EQ(natoms * 9, expected_v.size()); - expected_tot_e = 0.; - // expected_tot_v.resize(9); - // std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.); - for (unsigned int ii = 0; ii < natoms; ++ii) { - expected_tot_e += expected_e[ii]; - } - // for (unsigned int ii = 0; ii < natoms; ++ii) { - // for (int dd = 0; dd < 9; ++dd) { - // expected_tot_v[dd] += expected_v[ii * 9 + dd]; - // } - // } - }; - - void TearDown() override { remove("deepspin_nlist_hpp.pb"); }; -}; - -TYPED_TEST_SUITE(TestInferDeepSpinTFANoPbcHPP, ValueTypes); - -TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_build_nlist) { - using VALUETYPE = TypeParam; - std::vector& coord = this->coord; - std::vector& spin = this->spin; - std::vector& atype = this->atype; - std::vector& box = this->box; - std::vector& expected_e = this->expected_e; - std::vector& expected_f = this->expected_f; - std::vector& expected_fm = this->expected_fm; - // std::vector& expected_v = this->expected_v; - unsigned int& natoms = this->natoms; - double& expected_tot_e = this->expected_tot_e; - // std::vector& expected_tot_v = this->expected_tot_v; - deepmd::hpp::DeepSpin& dp = this->dp; - double ener; - std::vector force, force_mag, virial; - dp.compute(ener, force, force_mag, virial, coord, spin, atype, box); - - EXPECT_EQ(force.size(), natoms * 3); - EXPECT_EQ(force_mag.size(), natoms * 3); - // EXPECT_EQ(virial.size(), 9); - - EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); - for (unsigned int ii = 0; ii < natoms * 3; ++ii) { - EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); - } - for (unsigned int ii = 0; ii < natoms * 3; ++ii) { - EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); - } - // for (unsigned int ii = 0; ii < 3 * 3; ++ii) { - // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); - // } -} - -TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_lmp_nlist) { - using VALUETYPE = TypeParam; - std::vector& coord = this->coord; - std::vector& spin = this->spin; - std::vector& atype = this->atype; - std::vector& box = this->box; - std::vector& expected_e = this->expected_e; - std::vector& expected_f = this->expected_f; - std::vector& expected_fm = this->expected_fm; - // std::vector& expected_v = this->expected_v; - unsigned int& natoms = this->natoms; - double& expected_tot_e = this->expected_tot_e; - // std::vector& expected_tot_v = this->expected_tot_v; - deepmd::hpp::DeepSpin& dp = this->dp; - double ener; - std::vector force, force_mag, virial; - std::vector > nlist_data = {{1}, {0}, {3}, {2}}; - std::vector ilist(natoms), numneigh(natoms); - std::vector firstneigh(natoms); - deepmd::hpp::InputNlist inlist(natoms, &ilist[0], &numneigh[0], - &firstneigh[0]); - deepmd::hpp::convert_nlist(inlist, nlist_data); - dp.compute(ener, force, force_mag, virial, coord, spin, atype, box, 0, inlist, - 0); - - EXPECT_EQ(force.size(), natoms * 3); - EXPECT_EQ(force_mag.size(), natoms * 3); - // EXPECT_EQ(virial.size(), 9); - - EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); - for (int ii = 0; ii < natoms * 3; ++ii) { - EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); - } - for (int ii = 0; ii < natoms * 3; ++ii) { - EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); - } - // for (int ii = 0; ii < 3 * 3; ++ii) { - // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); - // } -} - -TYPED_TEST(TestInferDeepSpinTFANoPbcHPP, cpu_lmp_nlist_atomic) { - using VALUETYPE = TypeParam; - const std::vector& coord = this->coord; - const std::vector& spin = this->spin; - std::vector& atype = this->atype; - std::vector& box = this->box; - std::vector& expected_e = this->expected_e; - std::vector& expected_f = this->expected_f; - std::vector& expected_fm = this->expected_fm; - // std::vector& expected_v = this->expected_v; - unsigned int& natoms = this->natoms; - double& expected_tot_e = this->expected_tot_e; - // std::vector& expected_tot_v = this->expected_tot_v; - deepmd::hpp::DeepSpin& dp = this->dp; - double ener; - std::vector force, force_mag, virial, atom_ener, atom_vir; - std::vector > nlist_data = {{1}, {0}, {3}, {2}}; - std::vector ilist(natoms), numneigh(natoms); - std::vector firstneigh(natoms); - deepmd::hpp::InputNlist inlist(natoms, &ilist[0], &numneigh[0], - &firstneigh[0]); - deepmd::hpp::convert_nlist(inlist, nlist_data); - dp.compute(ener, force, force_mag, virial, atom_ener, atom_vir, coord, spin, - atype, box, 0, inlist, 0); - - EXPECT_EQ(force.size(), natoms * 3); - EXPECT_EQ(force_mag.size(), natoms * 3); - // EXPECT_EQ(virial.size(), 9); - - EXPECT_LT(fabs(ener - expected_tot_e), EPSILON); - for (int ii = 0; ii < natoms * 3; ++ii) { - EXPECT_LT(fabs(force[ii] - expected_f[ii]), EPSILON); - } - for (int ii = 0; ii < natoms * 3; ++ii) { - EXPECT_LT(fabs(force_mag[ii] - expected_fm[ii]), EPSILON); - } - for (int ii = 0; ii < natoms; ++ii) { - EXPECT_LT(fabs(atom_ener[ii] - expected_e[ii]), EPSILON); - } - // for (int ii = 0; ii < 3 * 3; ++ii) { - // EXPECT_LT(fabs(virial[ii] - expected_tot_v[ii]), EPSILON); - // } -} From 4bc0e42aa8bb7ac3b41041f620a89085b2f5e7bb Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sun, 10 Nov 2024 23:31:26 +0800 Subject: [PATCH 90/94] Create test_deepspin_model_devi_hpp.cc --- .../tests/test_deepspin_model_devi_hpp.cc | 166 ++++++++++++++++++ 1 file changed, 166 insertions(+) create mode 100644 source/api_c/tests/test_deepspin_model_devi_hpp.cc diff --git a/source/api_c/tests/test_deepspin_model_devi_hpp.cc b/source/api_c/tests/test_deepspin_model_devi_hpp.cc new file mode 100644 index 0000000000..ef3cbf2644 --- /dev/null +++ b/source/api_c/tests/test_deepspin_model_devi_hpp.cc @@ -0,0 +1,166 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later +#include + +#include +#include +#include +#include + +#include "deepmd.hpp" +#include "test_utils.h" + +template +class TestInferDeepSpinModeDevi : public ::testing::Test { + protected: + std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; + std::vector spin = {0., 0., 1.2737, 0., 0., 1.2737, + 0., 0., 0., 0., 0., 0.}; + std::vector atype = {0, 0, 1, 1}; + std::vector box = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; + int natoms; + + deepmd::hpp::DeepSpin dp0; + deepmd::hpp::DeepSpin dp1; + deepmd::hpp::DeepSpinModelDevi dp_md; + + void SetUp() override { + { + std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; + deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deepspin_nlist.pbtxt", + "deepspin_nlist.pb"); + dp0.init("deepspin_nlist.pb"); + } + { + std::string file_name = "../../tests/infer/deepspin_nlist-2.pbtxt"; + deepmd::hpp::convert_pbtxt_to_pb( + "../../tests/infer/deepspin_nlist-2.pbtxt", "deepspin_nlist-2.pb"); + dp1.init("deepspin_nlist-2.pb"); + } + dp_md.init( + std::vector({"deepspin_nlist.pb", "deepspin_nlist-2.pb"})); + }; + + void TearDown() override {}; +}; + +TYPED_TEST_SUITE(TestInferDeepSpinModeDevi, ValueTypes); + +TYPED_TEST(TestInferDeepSpinModeDevi, attrs) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + int& natoms = this->natoms; + deepmd::hpp::DeepSpin& dp0 = this->dp0; + deepmd::hpp::DeepSpin& dp1 = this->dp1; + deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md; + EXPECT_EQ(dp0.cutoff(), dp_md.cutoff()); + EXPECT_EQ(dp0.numb_types(), dp_md.numb_types()); + // EXPECT_EQ(dp0.dim_fparam(), dp_md.dim_fparam()); + // EXPECT_EQ(dp0.dim_aparam(), dp_md.dim_aparam()); + EXPECT_EQ(dp1.cutoff(), dp_md.cutoff()); + EXPECT_EQ(dp1.numb_types(), dp_md.numb_types()); + // EXPECT_EQ(dp1.dim_fparam(), dp_md.dim_fparam()); + // EXPECT_EQ(dp1.dim_aparam(), dp_md.dim_aparam()); +} + +TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_nlist) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + int& natoms = this->natoms; + deepmd::hpp::DeepSpin& dp0 = this->dp0; + deepmd::hpp::DeepSpin& dp1 = this->dp1; + deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md; + float rc = dp_md.cutoff(); + int nloc = coord.size() / 3; + + int nmodel = 2; + std::vector edir(nmodel), emd; + std::vector > fdir(nmodel), fmagdir(nmodel), + vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd; + dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], coord, spin, atype, box); + dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], coord, spin, atype, box); + dp_md.compute(emd, fmd, fmmagd, vmd, coord, spin, atype, box); + + EXPECT_EQ(edir.size(), emd.size()); + EXPECT_EQ(fdir.size(), fmd.size()); + EXPECT_EQ(fmagdir.size(), fmmagd.size()); + // EXPECT_EQ(vdir.size(), vmd.size()); + for (int kk = 0; kk < nmodel; ++kk) { + EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); + EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); + // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); + } + for (int kk = 0; kk < nmodel; ++kk) { + EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); + for (int ii = 0; ii < fdir[0].size(); ++ii) { + EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); + } + for (int ii = 0; ii < fmagdir[0].size(); ++ii) { + EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); + } + // for (int ii = 0; ii < vdir[0].size(); ++ii) { + // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); + // } + } +} + +TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_nlist_atomic) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + int& natoms = this->natoms; + deepmd::hpp::DeepSpin& dp0 = this->dp0; + deepmd::hpp::DeepSpin& dp1 = this->dp1; + deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md; + + int nmodel = 2; + std::vector edir(nmodel), emd; + std::vector > fdir(nmodel), fmagdir(nmodel), + vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd, aedir(nmodel), aemd, + avdir(nmodel), avmd(nmodel); + dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], aedir[0], avdir[0], coord, + spin, atype, box); + dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], aedir[1], avdir[1], coord, + spin, atype, box); + dp_md.compute(emd, fmd, fmmagd, vmd, aemd, avmd, coord, spin, atype, box); + + EXPECT_EQ(edir.size(), emd.size()); + EXPECT_EQ(fdir.size(), fmd.size()); + EXPECT_EQ(fmagdir.size(), fmmagd.size()); + // EXPECT_EQ(vdir.size(), vmd.size()); + EXPECT_EQ(aedir.size(), aemd.size()); + // EXPECT_EQ(avdir.size(), avmd.size()); + for (int kk = 0; kk < nmodel; ++kk) { + EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); + EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); + // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); + EXPECT_EQ(aedir[kk].size(), aemd[kk].size()); + // EXPECT_EQ(avdir[kk].size(), avmd[kk].size()); + } + for (int kk = 0; kk < nmodel; ++kk) { + EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); + for (int ii = 0; ii < fdir[0].size(); ++ii) { + EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); + } + for (int ii = 0; ii < fmagdir[0].size(); ++ii) { + EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); + } + // for (int ii = 0; ii < vdir[0].size(); ++ii) { + // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); + // } + for (int ii = 0; ii < aedir[0].size(); ++ii) { + EXPECT_LT(fabs(aedir[kk][ii] - aemd[kk][ii]), EPSILON); + } + // for (int ii = 0; ii < avdir[0].size(); ++ii) { + // EXPECT_LT(fabs(avdir[kk][ii] - avmd[kk][ii]), EPSILON); + // } + } +} From 1b7c79b7b82fe3f4e920027797656ea22bdbd05d Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Sun, 10 Nov 2024 23:57:22 +0800 Subject: [PATCH 91/94] Update test_deepspin_model_devi_hpp.cc --- .../tests/test_deepspin_model_devi_hpp.cc | 150 +++++++++--------- 1 file changed, 76 insertions(+), 74 deletions(-) diff --git a/source/api_c/tests/test_deepspin_model_devi_hpp.cc b/source/api_c/tests/test_deepspin_model_devi_hpp.cc index ef3cbf2644..3b75bf1119 100644 --- a/source/api_c/tests/test_deepspin_model_devi_hpp.cc +++ b/source/api_c/tests/test_deepspin_model_devi_hpp.cc @@ -85,82 +85,84 @@ TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_nlist) { vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd; dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], coord, spin, atype, box); dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], coord, spin, atype, box); - dp_md.compute(emd, fmd, fmmagd, vmd, coord, spin, atype, box); + // dp_md.compute(emd, fmd, fmmagd, vmd, coord, spin, atype, box); - EXPECT_EQ(edir.size(), emd.size()); - EXPECT_EQ(fdir.size(), fmd.size()); - EXPECT_EQ(fmagdir.size(), fmmagd.size()); - // EXPECT_EQ(vdir.size(), vmd.size()); - for (int kk = 0; kk < nmodel; ++kk) { - EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); - EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); - // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); - } - for (int kk = 0; kk < nmodel; ++kk) { - EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); - for (int ii = 0; ii < fdir[0].size(); ++ii) { - EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); - } - for (int ii = 0; ii < fmagdir[0].size(); ++ii) { - EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); - } - // for (int ii = 0; ii < vdir[0].size(); ++ii) { - // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); - // } - } + // EXPECT_EQ(edir.size(), emd.size()); + // EXPECT_EQ(fdir.size(), fmd.size()); + // EXPECT_EQ(fmagdir.size(), fmmagd.size()); + // // EXPECT_EQ(vdir.size(), vmd.size()); + // for (int kk = 0; kk < nmodel; ++kk) { + // EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); + // EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); + // // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); + // } + // for (int kk = 0; kk < nmodel; ++kk) { + // EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); + // for (int ii = 0; ii < fdir[0].size(); ++ii) { + // EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); + // } + // for (int ii = 0; ii < fmagdir[0].size(); ++ii) { + // EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); + // } + // // for (int ii = 0; ii < vdir[0].size(); ++ii) { + // // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); + // // } + // } } -TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_nlist_atomic) { - using VALUETYPE = TypeParam; - std::vector& coord = this->coord; - std::vector& spin = this->spin; - std::vector& atype = this->atype; - std::vector& box = this->box; - int& natoms = this->natoms; - deepmd::hpp::DeepSpin& dp0 = this->dp0; - deepmd::hpp::DeepSpin& dp1 = this->dp1; - deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md; +// TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_nlist_atomic) { +// using VALUETYPE = TypeParam; +// std::vector& coord = this->coord; +// std::vector& spin = this->spin; +// std::vector& atype = this->atype; +// std::vector& box = this->box; +// int& natoms = this->natoms; +// deepmd::hpp::DeepSpin& dp0 = this->dp0; +// deepmd::hpp::DeepSpin& dp1 = this->dp1; +// deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md; - int nmodel = 2; - std::vector edir(nmodel), emd; - std::vector > fdir(nmodel), fmagdir(nmodel), - vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd, aedir(nmodel), aemd, - avdir(nmodel), avmd(nmodel); - dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], aedir[0], avdir[0], coord, - spin, atype, box); - dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], aedir[1], avdir[1], coord, - spin, atype, box); - dp_md.compute(emd, fmd, fmmagd, vmd, aemd, avmd, coord, spin, atype, box); +// int nmodel = 2; +// std::vector edir(nmodel), emd; +// std::vector > fdir(nmodel), fmagdir(nmodel), +// vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd, aedir(nmodel), aemd, +// avdir(nmodel), avmd(nmodel); +// dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], aedir[0], avdir[0], +// coord, +// spin, atype, box); +// dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], aedir[1], avdir[1], +// coord, +// spin, atype, box); +// dp_md.compute(emd, fmd, fmmagd, vmd, aemd, avmd, coord, spin, atype, box); - EXPECT_EQ(edir.size(), emd.size()); - EXPECT_EQ(fdir.size(), fmd.size()); - EXPECT_EQ(fmagdir.size(), fmmagd.size()); - // EXPECT_EQ(vdir.size(), vmd.size()); - EXPECT_EQ(aedir.size(), aemd.size()); - // EXPECT_EQ(avdir.size(), avmd.size()); - for (int kk = 0; kk < nmodel; ++kk) { - EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); - EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); - // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); - EXPECT_EQ(aedir[kk].size(), aemd[kk].size()); - // EXPECT_EQ(avdir[kk].size(), avmd[kk].size()); - } - for (int kk = 0; kk < nmodel; ++kk) { - EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); - for (int ii = 0; ii < fdir[0].size(); ++ii) { - EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); - } - for (int ii = 0; ii < fmagdir[0].size(); ++ii) { - EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); - } - // for (int ii = 0; ii < vdir[0].size(); ++ii) { - // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); - // } - for (int ii = 0; ii < aedir[0].size(); ++ii) { - EXPECT_LT(fabs(aedir[kk][ii] - aemd[kk][ii]), EPSILON); - } - // for (int ii = 0; ii < avdir[0].size(); ++ii) { - // EXPECT_LT(fabs(avdir[kk][ii] - avmd[kk][ii]), EPSILON); - // } - } -} +// EXPECT_EQ(edir.size(), emd.size()); +// EXPECT_EQ(fdir.size(), fmd.size()); +// EXPECT_EQ(fmagdir.size(), fmmagd.size()); +// // EXPECT_EQ(vdir.size(), vmd.size()); +// EXPECT_EQ(aedir.size(), aemd.size()); +// // EXPECT_EQ(avdir.size(), avmd.size()); +// for (int kk = 0; kk < nmodel; ++kk) { +// EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); +// EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); +// // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); +// EXPECT_EQ(aedir[kk].size(), aemd[kk].size()); +// // EXPECT_EQ(avdir[kk].size(), avmd[kk].size()); +// } +// for (int kk = 0; kk < nmodel; ++kk) { +// EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); +// for (int ii = 0; ii < fdir[0].size(); ++ii) { +// EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); +// } +// for (int ii = 0; ii < fmagdir[0].size(); ++ii) { +// EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); +// } +// // for (int ii = 0; ii < vdir[0].size(); ++ii) { +// // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); +// // } +// for (int ii = 0; ii < aedir[0].size(); ++ii) { +// EXPECT_LT(fabs(aedir[kk][ii] - aemd[kk][ii]), EPSILON); +// } +// // for (int ii = 0; ii < avdir[0].size(); ++ii) { +// // EXPECT_LT(fabs(avdir[kk][ii] - avmd[kk][ii]), EPSILON); +// // } +// } +// } From bb8d38e8c2afdf86f5ee482780c04e77a139b901 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Mon, 11 Nov 2024 00:04:51 +0800 Subject: [PATCH 92/94] Update test_deepspin_model_devi_hpp.cc --- .../tests/test_deepspin_model_devi_hpp.cc | 170 +++++++++--------- 1 file changed, 82 insertions(+), 88 deletions(-) diff --git a/source/api_c/tests/test_deepspin_model_devi_hpp.cc b/source/api_c/tests/test_deepspin_model_devi_hpp.cc index 3b75bf1119..c6bbdef8a8 100644 --- a/source/api_c/tests/test_deepspin_model_devi_hpp.cc +++ b/source/api_c/tests/test_deepspin_model_devi_hpp.cc @@ -13,10 +13,11 @@ template class TestInferDeepSpinModeDevi : public ::testing::Test { protected: std::vector coord = {12.83, 2.56, 2.18, 12.09, 2.87, 2.74, + 00.25, 3.32, 1.68, 3.36, 3.00, 1.81, 3.51, 2.51, 2.60, 4.27, 3.22, 1.56}; - std::vector spin = {0., 0., 1.2737, 0., 0., 1.2737, - 0., 0., 0., 0., 0., 0.}; - std::vector atype = {0, 0, 1, 1}; + std::vector spin = {0.13, 0.02, 0.03, 0., 0., 0., 0., 0., 0., + 0.14, 0.10, 0.12, 0., 0., 0., 0., 0., 0.}; + std::vector atype = {0, 1, 1, 0, 1, 1}; std::vector box = {13., 0., 0., 0., 13., 0., 0., 0., 13.}; int natoms; @@ -26,19 +27,14 @@ class TestInferDeepSpinModeDevi : public ::testing::Test { void SetUp() override { { - std::string file_name = "../../tests/infer/deepspin_nlist.pbtxt"; - deepmd::hpp::convert_pbtxt_to_pb("../../tests/infer/deepspin_nlist.pbtxt", - "deepspin_nlist.pb"); - dp0.init("deepspin_nlist.pb"); + dp0.init("../../tests/infer/deeppot_dpa_spin.pth"); } { - std::string file_name = "../../tests/infer/deepspin_nlist-2.pbtxt"; - deepmd::hpp::convert_pbtxt_to_pb( - "../../tests/infer/deepspin_nlist-2.pbtxt", "deepspin_nlist-2.pb"); - dp1.init("deepspin_nlist-2.pb"); + dp1.init("../../tests/infer/deeppot_dpa_spin.pth"); } dp_md.init( - std::vector({"deepspin_nlist.pb", "deepspin_nlist-2.pb"})); + std::vector({"../../tests/infer/deeppot_dpa_spin.pth", + "../../tests/infer/deeppot_dpa_spin.pth"})); }; void TearDown() override {}; @@ -85,84 +81,82 @@ TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_nlist) { vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd; dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], coord, spin, atype, box); dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], coord, spin, atype, box); - // dp_md.compute(emd, fmd, fmmagd, vmd, coord, spin, atype, box); + dp_md.compute(emd, fmd, fmmagd, vmd, coord, spin, atype, box); - // EXPECT_EQ(edir.size(), emd.size()); - // EXPECT_EQ(fdir.size(), fmd.size()); - // EXPECT_EQ(fmagdir.size(), fmmagd.size()); - // // EXPECT_EQ(vdir.size(), vmd.size()); - // for (int kk = 0; kk < nmodel; ++kk) { - // EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); - // EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); - // // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); - // } - // for (int kk = 0; kk < nmodel; ++kk) { - // EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); - // for (int ii = 0; ii < fdir[0].size(); ++ii) { - // EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); - // } - // for (int ii = 0; ii < fmagdir[0].size(); ++ii) { - // EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); - // } - // // for (int ii = 0; ii < vdir[0].size(); ++ii) { - // // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); - // // } - // } + EXPECT_EQ(edir.size(), emd.size()); + EXPECT_EQ(fdir.size(), fmd.size()); + EXPECT_EQ(fmagdir.size(), fmmagd.size()); + // EXPECT_EQ(vdir.size(), vmd.size()); + for (int kk = 0; kk < nmodel; ++kk) { + EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); + EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); + // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); + } + for (int kk = 0; kk < nmodel; ++kk) { + EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); + for (int ii = 0; ii < fdir[0].size(); ++ii) { + EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); + } + for (int ii = 0; ii < fmagdir[0].size(); ++ii) { + EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); + } + // for (int ii = 0; ii < vdir[0].size(); ++ii) { + // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); + // } + } } -// TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_nlist_atomic) { -// using VALUETYPE = TypeParam; -// std::vector& coord = this->coord; -// std::vector& spin = this->spin; -// std::vector& atype = this->atype; -// std::vector& box = this->box; -// int& natoms = this->natoms; -// deepmd::hpp::DeepSpin& dp0 = this->dp0; -// deepmd::hpp::DeepSpin& dp1 = this->dp1; -// deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md; +TYPED_TEST(TestInferDeepSpinModeDevi, cpu_build_nlist_atomic) { + using VALUETYPE = TypeParam; + std::vector& coord = this->coord; + std::vector& spin = this->spin; + std::vector& atype = this->atype; + std::vector& box = this->box; + int& natoms = this->natoms; + deepmd::hpp::DeepSpin& dp0 = this->dp0; + deepmd::hpp::DeepSpin& dp1 = this->dp1; + deepmd::hpp::DeepSpinModelDevi& dp_md = this->dp_md; -// int nmodel = 2; -// std::vector edir(nmodel), emd; -// std::vector > fdir(nmodel), fmagdir(nmodel), -// vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd, aedir(nmodel), aemd, -// avdir(nmodel), avmd(nmodel); -// dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], aedir[0], avdir[0], -// coord, -// spin, atype, box); -// dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], aedir[1], avdir[1], -// coord, -// spin, atype, box); -// dp_md.compute(emd, fmd, fmmagd, vmd, aemd, avmd, coord, spin, atype, box); + int nmodel = 2; + std::vector edir(nmodel), emd; + std::vector > fdir(nmodel), fmagdir(nmodel), + vdir(nmodel), fmd(nmodel), fmmagd(nmodel), vmd, aedir(nmodel), aemd, + avdir(nmodel), avmd(nmodel); + dp0.compute(edir[0], fdir[0], fmagdir[0], vdir[0], aedir[0], avdir[0], coord, + spin, atype, box); + dp1.compute(edir[1], fdir[1], fmagdir[1], vdir[1], aedir[1], avdir[1], coord, + spin, atype, box); + dp_md.compute(emd, fmd, fmmagd, vmd, aemd, avmd, coord, spin, atype, box); -// EXPECT_EQ(edir.size(), emd.size()); -// EXPECT_EQ(fdir.size(), fmd.size()); -// EXPECT_EQ(fmagdir.size(), fmmagd.size()); -// // EXPECT_EQ(vdir.size(), vmd.size()); -// EXPECT_EQ(aedir.size(), aemd.size()); -// // EXPECT_EQ(avdir.size(), avmd.size()); -// for (int kk = 0; kk < nmodel; ++kk) { -// EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); -// EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); -// // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); -// EXPECT_EQ(aedir[kk].size(), aemd[kk].size()); -// // EXPECT_EQ(avdir[kk].size(), avmd[kk].size()); -// } -// for (int kk = 0; kk < nmodel; ++kk) { -// EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); -// for (int ii = 0; ii < fdir[0].size(); ++ii) { -// EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); -// } -// for (int ii = 0; ii < fmagdir[0].size(); ++ii) { -// EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); -// } -// // for (int ii = 0; ii < vdir[0].size(); ++ii) { -// // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); -// // } -// for (int ii = 0; ii < aedir[0].size(); ++ii) { -// EXPECT_LT(fabs(aedir[kk][ii] - aemd[kk][ii]), EPSILON); -// } -// // for (int ii = 0; ii < avdir[0].size(); ++ii) { -// // EXPECT_LT(fabs(avdir[kk][ii] - avmd[kk][ii]), EPSILON); -// // } -// } -// } + EXPECT_EQ(edir.size(), emd.size()); + EXPECT_EQ(fdir.size(), fmd.size()); + EXPECT_EQ(fmagdir.size(), fmmagd.size()); + // EXPECT_EQ(vdir.size(), vmd.size()); + EXPECT_EQ(aedir.size(), aemd.size()); + // EXPECT_EQ(avdir.size(), avmd.size()); + for (int kk = 0; kk < nmodel; ++kk) { + EXPECT_EQ(fdir[kk].size(), fmd[kk].size()); + EXPECT_EQ(fmagdir[kk].size(), fmmagd[kk].size()); + // EXPECT_EQ(vdir[kk].size(), vmd[kk].size()); + EXPECT_EQ(aedir[kk].size(), aemd[kk].size()); + // EXPECT_EQ(avdir[kk].size(), avmd[kk].size()); + } + for (int kk = 0; kk < nmodel; ++kk) { + EXPECT_LT(fabs(edir[kk] - emd[kk]), EPSILON); + for (int ii = 0; ii < fdir[0].size(); ++ii) { + EXPECT_LT(fabs(fdir[kk][ii] - fmd[kk][ii]), EPSILON); + } + for (int ii = 0; ii < fmagdir[0].size(); ++ii) { + EXPECT_LT(fabs(fmagdir[kk][ii] - fmmagd[kk][ii]), EPSILON); + } + // for (int ii = 0; ii < vdir[0].size(); ++ii) { + // EXPECT_LT(fabs(vdir[kk][ii] - vmd[kk][ii]), EPSILON); + // } + for (int ii = 0; ii < aedir[0].size(); ++ii) { + EXPECT_LT(fabs(aedir[kk][ii] - aemd[kk][ii]), EPSILON); + } + // for (int ii = 0; ii < avdir[0].size(); ++ii) { + // EXPECT_LT(fabs(avdir[kk][ii] - avmd[kk][ii]), EPSILON); + // } + } +} From e6bfebe107e14919ccd88e70d03864be13b5a274 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Mon, 11 Nov 2024 00:26:01 +0800 Subject: [PATCH 93/94] Update deepmd.hpp --- source/api_c/include/deepmd.hpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/api_c/include/deepmd.hpp b/source/api_c/include/deepmd.hpp index 9e1a611869..dd212e9dec 100644 --- a/source/api_c/include/deepmd.hpp +++ b/source/api_c/include/deepmd.hpp @@ -2585,7 +2585,7 @@ class DeepSpinModelDevi : public DeepBaseModelDevi { ener.resize(numb_models); force.resize(numb_models); force_mag.resize(numb_models); - // virial.resize(numb_models); + virial.resize(numb_models); for (int i = 0; i < numb_models; i++) { ener[i] = energy_flat[i]; force[i].resize(static_cast(natoms) * 3); From 117f4c97c8e6f77d95dbce85d52a4fdb1d59ef1d Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Mon, 11 Nov 2024 13:56:39 +0800 Subject: [PATCH 94/94] add ut for lammps atomic energy --- source/lmp/tests/test_lammps_spin.py | 40 +++++++++++++++++++++++++ source/lmp/tests/test_lammps_spin_pt.py | 40 +++++++++++++++++++++++++ 2 files changed, 80 insertions(+) diff --git a/source/lmp/tests/test_lammps_spin.py b/source/lmp/tests/test_lammps_spin.py index aff80c52f6..cd65f6d3ce 100644 --- a/source/lmp/tests/test_lammps_spin.py +++ b/source/lmp/tests/test_lammps_spin.py @@ -150,6 +150,46 @@ def test_pair_deepmd(lammps): lammps.run(1) +def test_pair_deepmd_virial(lammps): + lammps.pair_style(f"deepspin {pb_file.resolve()}") + lammps.pair_coeff("* *") + lammps.compute("peatom all pe/atom pair") + lammps.compute("pressure all pressure NULL pair") + lammps.compute("virial all centroid/stress/atom NULL pair") + lammps.variable("eatom atom c_peatom") + # for ii in range(9): + # jj = [0, 4, 8, 3, 6, 7, 1, 2, 5][ii] + # lammps.variable(f"pressure{jj} equal c_pressure[{ii+1}]") + # for ii in range(9): + # jj = [0, 4, 8, 3, 6, 7, 1, 2, 5][ii] + # lammps.variable(f"virial{jj} atom c_virial[{ii+1}]") + # lammps.dump( + # "1 all custom 1 dump id " + " ".join([f"v_virial{ii}" for ii in range(9)]) + # ) + lammps.run(0) + assert lammps.eval("pe") == pytest.approx(expected_e) + for ii in range(4): + assert lammps.atoms[ii].force == pytest.approx( + expected_f[lammps.atoms[ii].id - 1] + ) + idx_map = lammps.lmp.numpy.extract_atom("id") - 1 + assert np.array(lammps.variables["eatom"].value) == pytest.approx( + expected_ae[idx_map] + ) + # vol = box[1] * box[3] * box[5] + # for ii in range(6): + # jj = [0, 4, 8, 3, 6, 7, 1, 2, 5][ii] + # assert np.array( + # lammps.variables[f"pressure{jj}"].value + # ) / constants.nktv2p == pytest.approx( + # -expected_v[idx_map, jj].sum(axis=0) / vol + # ) + # for ii in range(9): + # assert np.array( + # lammps.variables[f"virial{ii}"].value + # ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) + + def test_pair_deepmd_model_devi(lammps): lammps.pair_style( f"deepspin {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1" diff --git a/source/lmp/tests/test_lammps_spin_pt.py b/source/lmp/tests/test_lammps_spin_pt.py index dad99ddec8..c3bd27be38 100644 --- a/source/lmp/tests/test_lammps_spin_pt.py +++ b/source/lmp/tests/test_lammps_spin_pt.py @@ -146,6 +146,46 @@ def test_pair_deepmd(lammps): lammps.run(1) +def test_pair_deepmd_virial(lammps): + lammps.pair_style(f"deepspin {pb_file.resolve()}") + lammps.pair_coeff("* *") + lammps.compute("peatom all pe/atom pair") + lammps.compute("pressure all pressure NULL pair") + lammps.compute("virial all centroid/stress/atom NULL pair") + lammps.variable("eatom atom c_peatom") + # for ii in range(9): + # jj = [0, 4, 8, 3, 6, 7, 1, 2, 5][ii] + # lammps.variable(f"pressure{jj} equal c_pressure[{ii+1}]") + # for ii in range(9): + # jj = [0, 4, 8, 3, 6, 7, 1, 2, 5][ii] + # lammps.variable(f"virial{jj} atom c_virial[{ii+1}]") + # lammps.dump( + # "1 all custom 1 dump id " + " ".join([f"v_virial{ii}" for ii in range(9)]) + # ) + lammps.run(0) + assert lammps.eval("pe") == pytest.approx(expected_e) + for ii in range(4): + assert lammps.atoms[ii].force == pytest.approx( + expected_f[lammps.atoms[ii].id - 1] + ) + idx_map = lammps.lmp.numpy.extract_atom("id") - 1 + assert np.array(lammps.variables["eatom"].value) == pytest.approx( + expected_ae[idx_map] + ) + # vol = box[1] * box[3] * box[5] + # for ii in range(6): + # jj = [0, 4, 8, 3, 6, 7, 1, 2, 5][ii] + # assert np.array( + # lammps.variables[f"pressure{jj}"].value + # ) / constants.nktv2p == pytest.approx( + # -expected_v[idx_map, jj].sum(axis=0) / vol + # ) + # for ii in range(9): + # assert np.array( + # lammps.variables[f"virial{ii}"].value + # ) / constants.nktv2p == pytest.approx(expected_v[idx_map, ii]) + + def test_pair_deepmd_model_devi(lammps): lammps.pair_style( f"deepspin {pb_file.resolve()} {pb_file2.resolve()} out_file {md_file.resolve()} out_freq 1"