From b5383db83faa52251be74880931980658fdb959a Mon Sep 17 00:00:00 2001 From: Marco Barnfield <92431042+mbarnfield63@users.noreply.github.com> Date: Mon, 11 Mar 2024 14:39:23 +0000 Subject: [PATCH] Implement numerical forces for H2O Schwenke potential (#174) * Add h2o_scan OH bond scans for various potentials --------- Co-authored-by: Daniel Hollas --- src/force_h2o.F90 | 68 +- tests/H2O_CVRQD/h2o_scan_cvrqd.f90 | 67 + tests/H2O_SCHWENKE/ERROR.ref | 1 - tests/H2O_SCHWENKE/energies.dat.ref | 2 + tests/H2O_SCHWENKE/forces.xyz.ref | 5 + tests/H2O_SCHWENKE/h2o_scan_qtip4p.f90 | 67 + tests/H2O_SCHWENKE/h2o_scan_schwenke.f90 | 66 + tests/H2O_SCHWENKE/input.in | 3 +- tests/H2O_SCHWENKE/movie.xyz.ref | 5 + tests/H2O_SCHWENKE/temper.dat.ref | 2 + tests/H2O_SCHWENKE_PIMD/est_energy.dat.ref | 2 + tests/H2O_SCHWENKE_PIMD/forces.xyz.ref | 32 + tests/H2O_SCHWENKE_PIMD/input.in | 29 + tests/H2O_SCHWENKE_PIMD/mini.xyz | 5 + tests/H2O_SCHWENKE_PIMD/movie.xyz.ref | 50 + tests/H2O_SCHWENKE_PIMD/restart.xyz.ref | 1470 ++++++++++++++++++++ tests/H2O_SCHWENKE_PIMD/temper.dat.ref | 2 + tests/test.sh | 2 +- 18 files changed, 1870 insertions(+), 8 deletions(-) create mode 100644 tests/H2O_CVRQD/h2o_scan_cvrqd.f90 delete mode 100644 tests/H2O_SCHWENKE/ERROR.ref create mode 100644 tests/H2O_SCHWENKE/energies.dat.ref create mode 100644 tests/H2O_SCHWENKE/forces.xyz.ref create mode 100644 tests/H2O_SCHWENKE/h2o_scan_qtip4p.f90 create mode 100644 tests/H2O_SCHWENKE/h2o_scan_schwenke.f90 create mode 100644 tests/H2O_SCHWENKE/movie.xyz.ref create mode 100644 tests/H2O_SCHWENKE/temper.dat.ref create mode 100644 tests/H2O_SCHWENKE_PIMD/est_energy.dat.ref create mode 100644 tests/H2O_SCHWENKE_PIMD/forces.xyz.ref create mode 100644 tests/H2O_SCHWENKE_PIMD/input.in create mode 100644 tests/H2O_SCHWENKE_PIMD/mini.xyz create mode 100644 tests/H2O_SCHWENKE_PIMD/movie.xyz.ref create mode 100644 tests/H2O_SCHWENKE_PIMD/restart.xyz.ref create mode 100644 tests/H2O_SCHWENKE_PIMD/temper.dat.ref diff --git a/src/force_h2o.F90 b/src/force_h2o.F90 index bf5d945b..e8ddba68 100644 --- a/src/force_h2o.F90 +++ b/src/force_h2o.F90 @@ -90,7 +90,6 @@ subroutine force_h2o_schwenke(x, y, z, fx, fy, fz, Eclas, natom, nbeads) ! For Path Integrals, the final energy of the PI necklace ! is an average over all beads. - ! TODO: Forces need to be appropriately scaled as well! do iw = 1, nbeads Eclas = Eclas + Epot(iw) end do @@ -135,19 +134,78 @@ end subroutine force_h2o_cvrqd ! TODO: Implement numerical forces generally for all potentials ! For now, they can be implemented here and hardcoded for a specific H2O potential - subroutine numerical_forces(x, y, z, Epot, fx, fy, fz, natom, nbeads) + subroutine numerical_forces(x, y, z, fx, fy, fz, Epot, natom, nbeads) real(DP), intent(in) :: x(natom, nbeads) real(DP), intent(in) :: y(natom, nbeads) real(DP), intent(in) :: z(natom, nbeads) real(DP), intent(inout) :: fx(natom, nbeads) real(DP), intent(inout) :: fy(natom, nbeads) real(DP), intent(inout) :: fz(natom, nbeads) + integer, intent(in) :: natom, nbeads + + ! Create new copies of arrays + real(DP) :: x_new_forward(natom, nbeads) + real(DP) :: y_new_forward(natom, nbeads) + real(DP) :: z_new_forward(natom, nbeads) + ! This is the energy for the currrent geometry that has already been calculated real(DP), intent(in) :: Epot(nbeads) - integer, intent(in) :: natom, nbeads - ! Need to implement numerical forces first - call fatal_error(__FILE__, __LINE__, 'Numerical forces not yet implemented!') + ! Internal water coordinates + real(DP) :: new_rOH1, new_rOH2, new_aHOH_rad + real(DP) :: new_rij(1, 3) + + ! Schwenke calculated peterbed geometry energy + real(DP) :: Epot_delta(1) + + real(DP) :: Eclas_orig + real(DP) :: delta = 5.0E-5_DP + integer :: i, j, k + + ! Calculate forces numerically using central differences + do j = 1, nbeads + + ! Save the original energy + Eclas_orig = Epot(j) + + do i = 1, natom + + do k = 1, 3 ! x, y, z + + ! Copy the original atom coordinates + x_new_forward(:, :) = x(:, :) + y_new_forward(:, :) = y(:, :) + z_new_forward(:, :) = z(:, :) + + ! Move the atom forwards + select case (k) + case (1) + x_new_forward(i, j) = x_new_forward(i, j) + delta + case (2) + y_new_forward(i, j) = y_new_forward(i, j) + delta + case (3) + z_new_forward(i, j) = z_new_forward(i, j) + delta + end select + + ! Calculate the energy for the forward perturbed geometry + call get_internal_coords(x_new_forward, y_new_forward, z_new_forward, j, new_rOH1, new_rOH2, new_aHOH_rad) + + new_rij(1, :) = [new_rOH1, new_rOH2, new_aHOH_rad] + + call h2o_pot_schwenke(new_rij, Epot_delta(1), 1) + + ! Calculate the numerical force + select case (k) + case (1) + fx(i, j) = -(Epot_delta(1) - Eclas_orig) / delta + case (2) + fy(i, j) = -(Epot_delta(1) - Eclas_orig) / delta + case (3) + fz(i, j) = -(Epot_delta(1) - Eclas_orig) / delta + end select + end do + end do + end do end subroutine numerical_forces end module mod_force_h2o diff --git a/tests/H2O_CVRQD/h2o_scan_cvrqd.f90 b/tests/H2O_CVRQD/h2o_scan_cvrqd.f90 new file mode 100644 index 00000000..15414f5a --- /dev/null +++ b/tests/H2O_CVRQD/h2o_scan_cvrqd.f90 @@ -0,0 +1,67 @@ +! To compile: +! gfortran -c h2o_scan_cvrqd.f90 +! gfortran -fopenmp -L./ -L../water_potentials/ libabin.a ../water_potentials/libwater.a h2o_scan_cvrqd.o -labin -lwater -lm -lstdc++ -o cvrqd_scan +program cvrqd_scan + use mod_force_h2o + use mod_const, only: DP, ANG + use mod_init, only: read_xyz_file + implicit none + + integer, parameter :: NATOM = 3 + integer, parameter :: NBEADS = 1 + integer, parameter :: WATPOT = 1 + + ! Displacement for H atom at each timestep + real(DP) :: delta = 0.0005_DP + integer, parameter :: NSTEPS = 5000 + + real(DP) :: x(3, 1), y(3, 1), z(3, 1) + real(DP) :: fx(3, 1), fy(3, 1), fz(3, 1) + real(DP) :: energy, rOH + integer :: i, funit + character(len=2) :: atom_names(3) + character(len=256) :: fname + !character(len=20) :: h2opot = 'cvrqd' + + atom_names = (/"O", "H", "H"/) + + fname = "water.xyz" + open (newunit=funit, file=fname, action="read") + call read_xyz_file(funit, fname, atom_names, natom, nbeads, x, y, z) + close (funit) + + ! Convert from Angstromgs to Bohr (atomic units) + x(:, 1) = x(:, 1) * ANG + y(:, 1) = y(:, 1) * ANG + z(:, 1) = z(:, 1) * ANG + + ! print for output + print*,"Step ", "rOH ", "Energy" + + open (99, file="water_geometries.xyz", action="write") + ! steps for stretching OH bond + do i = 1, NSTEPS + ! Calculate the initial OH bond length (rOH) from initial bond positions + rOH = sqrt((x(2, 1) - x(1, 1))**2 + (y(2, 1) - y(1, 1))**2 + (z(2, 1) - z(1, 1))**2) + + ! Modify the OH bond length by changing the position of a single hydrogen atom + x(2, 1) = x(2, 1) + delta + + ! Call the force_water function to calculate forces and energy + energy = 0.0D0 + call force_h2o(x, y, z, fx, fy, fz, energy, natom, nbeads) + + ! Print the current OH bond length and energy + print '(I4,F16.8,E18.8)', i, rOH, energy + + ! Print XYZ geometry + write (99, '(I1)') NATOM + write (99, *) + write (99, '(A,F12.6,F12.6,F12.6)') "O ", x(1, 1) / ANG, y(1, 1) / ANG, z(1, 1) / ANG + write (99, '(A,F12.6,F12.6,F12.6)') "H ", x(2, 1) / ANG, y(2, 1) / ANG, z(2, 1) / ANG + write (99, '(A,F12.6,F12.6,F12.6)') "H ", x(3, 1) / ANG, y(3, 1) / ANG, z(3, 1) / ANG + end do + + ! close file + close (99) +end program diff --git a/tests/H2O_SCHWENKE/ERROR.ref b/tests/H2O_SCHWENKE/ERROR.ref deleted file mode 100644 index 783ca168..00000000 --- a/tests/H2O_SCHWENKE/ERROR.ref +++ /dev/null @@ -1 +0,0 @@ -ERROR in force_h2o.F90: Numerical forces not yet implemented! diff --git a/tests/H2O_SCHWENKE/energies.dat.ref b/tests/H2O_SCHWENKE/energies.dat.ref new file mode 100644 index 00000000..06da1ca2 --- /dev/null +++ b/tests/H2O_SCHWENKE/energies.dat.ref @@ -0,0 +1,2 @@ + # Time[fs] E-potential E-kinetic E-Total E-Total-Avg + 0.48 0.6381703173E-05 0.7149142696E-06 0.7096617443E-05 0.7096617443E-05 diff --git a/tests/H2O_SCHWENKE/forces.xyz.ref b/tests/H2O_SCHWENKE/forces.xyz.ref new file mode 100644 index 00000000..fae00fd8 --- /dev/null +++ b/tests/H2O_SCHWENKE/forces.xyz.ref @@ -0,0 +1,5 @@ + 3 +net force: -0.35413E-04 -0.22257E-04 -0.10937E-06 torque force: -0.29376E-07 0.13497E-10 0.12718E-04 +O -0.1752322176E-04 -0.2737840439E-02 -0.6114886375E-07 +H -0.1019196611E-02 0.1357557850E-02 -0.2410618973E-07 +H 0.1001307070E-02 0.1358025502E-02 -0.2411562662E-07 diff --git a/tests/H2O_SCHWENKE/h2o_scan_qtip4p.f90 b/tests/H2O_SCHWENKE/h2o_scan_qtip4p.f90 new file mode 100644 index 00000000..632cf0b1 --- /dev/null +++ b/tests/H2O_SCHWENKE/h2o_scan_qtip4p.f90 @@ -0,0 +1,67 @@ +! To compile: +! gfortran -c h2o_scan.f90 +! gfortran -fopenmp -L./ -L../water_potentials/ libabin.a ../water_potentials/libwater.a h2o_scan.o -labin -lwater -lm -lstdc++ -o scan +program scan + !use mod_water + use mod_const, only: DP, ANG + use mod_init, only: read_xyz_file + implicit none + external :: force_water + + integer, parameter :: NATOM = 3 + integer, parameter :: NBEADS = 1 + integer, parameter :: WATPOT = 1 + + ! Displacement for H atom at each timestep + real(DP) :: delta = 0.0005_DP + integer, parameter :: NSTEPS = 5000 + + real(DP) :: x(3, 1), y(3, 1), z(3, 1) + real(DP) :: fx(3, 1), fy(3, 1), fz(3, 1) + real(DP) :: energy, rOH + integer :: i, funit + character(len=2) :: atom_names(3) + character(len=256) :: fname + + atom_names = (/"O", "H", "H"/) + + fname = "water.xyz" + open (newunit=funit, file=fname, action="read") + call read_xyz_file(funit, fname, atom_names, natom, nbeads, x, y, z) + close (funit) + + ! Convert from Angstromgs to Bohr (atomic units) + x(:, 1) = x(:, 1) * ANG + y(:, 1) = y(:, 1) * ANG + z(:, 1) = z(:, 1) * ANG + + ! print for output + print*,"Step ", "rOH ", "Energy" + + open (99, file="water_geometries.xyz", action="write") + ! steps for stretching OH bond + do i = 1, NSTEPS + ! Calculate the initial OH bond length (rOH) from initial bond positions + rOH = sqrt((x(2, 1) - x(1, 1))**2 + (y(2, 1) - y(1, 1))**2 + (z(2, 1) - z(1, 1))**2) + + ! Modify the OH bond length by changing the position of a single hydrogen atom + x(2, 1) = x(2, 1) + delta + + ! Call the force_water function to calculate forces and energy + energy = 0.0D0 + call force_water(x, y, z, fx, fy, fz, energy, natom, nbeads, watpot) + + ! Print the current OH bond length and energy + print '(I4,F16.8,E18.8)', i, rOH, energy + + ! Print XYZ geometry + write (99, '(I1)') NATOM + write (99, *) + write (99, '(A,F12.6,F12.6,F12.6)') "O ", x(1, 1) / ANG, y(1, 1) / ANG, z(1, 1) / ANG + write (99, '(A,F12.6,F12.6,F12.6)') "H ", x(2, 1) / ANG, y(2, 1) / ANG, z(2, 1) / ANG + write (99, '(A,F12.6,F12.6,F12.6)') "H ", x(3, 1) / ANG, y(3, 1) / ANG, z(3, 1) / ANG + end do + + ! close file + close (99) +end program diff --git a/tests/H2O_SCHWENKE/h2o_scan_schwenke.f90 b/tests/H2O_SCHWENKE/h2o_scan_schwenke.f90 new file mode 100644 index 00000000..f895f6ae --- /dev/null +++ b/tests/H2O_SCHWENKE/h2o_scan_schwenke.f90 @@ -0,0 +1,66 @@ +! To compile: +! gfortran -c h2o_scan_schwenke.f90 +! gfortran -fopenmp -L./ -L../water_potentials/ libabin.a ../water_potentials/libwater.a h2o_scan_schwenke.o -labin -lwater -lm -lstdc++ -o schwenke_scan +program schwenke_scan + use mod_force_h2o + use mod_const, only: DP, ANG + use mod_init, only: read_xyz_file + implicit none + + integer, parameter :: NATOM = 3 + integer, parameter :: NBEADS = 1 + integer, parameter :: WATPOT = 1 + + ! Displacement for H atom at each timestep + real(DP) :: delta = 0.0005_DP + integer, parameter :: NSTEPS = 5000 + + real(DP) :: x(3, 1), y(3, 1), z(3, 1) + real(DP) :: fx(3, 1), fy(3, 1), fz(3, 1) + real(DP) :: energy, rOH + integer :: i, funit + character(len=2) :: atom_names(3) + character(len=256) :: fname + + atom_names = (/"O", "H", "H"/) + + fname = "water.xyz" + open (newunit=funit, file=fname, action="read") + call read_xyz_file(funit, fname, atom_names, natom, nbeads, x, y, z) + close (funit) + + ! Convert from Angstromgs to Bohr (atomic units) + x(:, 1) = x(:, 1) * ANG + y(:, 1) = y(:, 1) * ANG + z(:, 1) = z(:, 1) * ANG + + ! print for output + print*,"Step ", "rOH ", "Energy" + + open (99, file="water_geometries.xyz", action="write") + ! steps for stretching OH bond + do i = 1, NSTEPS + ! Calculate the initial OH bond length (rOH) from initial bond positions + rOH = sqrt((x(2, 1) - x(1, 1))**2 + (y(2, 1) - y(1, 1))**2 + (z(2, 1) - z(1, 1))**2) + + ! Modify the OH bond length by changing the position of a single hydrogen atom + x(2, 1) = x(2, 1) + delta + + ! Call the force_water function to calculate forces and energy + energy = 0.0D0 + call force_h2o(x, y, z, fx, fy, fz, energy, natom, nbeads) + + ! Print the current OH bond length and energy + print '(I4,F16.8,E18.8)', i, rOH, energy + + ! Print XYZ geometry + write (99, '(I1)') NATOM + write (99, *) + write (99, '(A,F12.6,F12.6,F12.6)') "O ", x(1, 1) / ANG, y(1, 1) / ANG, z(1, 1) / ANG + write (99, '(A,F12.6,F12.6,F12.6)') "H ", x(2, 1) / ANG, y(2, 1) / ANG, z(2, 1) / ANG + write (99, '(A,F12.6,F12.6,F12.6)') "H ", x(3, 1) / ANG, y(3, 1) / ANG, z(3, 1) / ANG + end do + + ! close file + close (99) +end program diff --git a/tests/H2O_SCHWENKE/input.in b/tests/H2O_SCHWENKE/input.in index 41b29dd9..091acd47 100644 --- a/tests/H2O_SCHWENKE/input.in +++ b/tests/H2O_SCHWENKE/input.in @@ -10,10 +10,11 @@ h2opot='schwenke' mdtype='MD', ! classical MD dt=20., ! number of steps and timestep nstep=1 +nwritef=1, ! write forces / &nhcopt inose=0, ! Thermostating: Nose-Hoover 1, microcanonical 0,GLE 2, LE 3 -temp=100 +temp=0 rem_comrot=.true. ! this is a default value, remove rotations at the beginning / diff --git a/tests/H2O_SCHWENKE/movie.xyz.ref b/tests/H2O_SCHWENKE/movie.xyz.ref new file mode 100644 index 00000000..88dfe2ac --- /dev/null +++ b/tests/H2O_SCHWENKE/movie.xyz.ref @@ -0,0 +1,5 @@ + 3 +Time step: 1 Sim. Time [au] 20.00 +O -0.61360661E-07 0.11798960E+00 -0.23219057E-09 +H 0.75693652E+00 -0.47191813E+00 -0.14713543E-08 +H -0.75693758E+00 -0.47191813E+00 -0.14713543E-08 diff --git a/tests/H2O_SCHWENKE/temper.dat.ref b/tests/H2O_SCHWENKE/temper.dat.ref new file mode 100644 index 00000000..0635c556 --- /dev/null +++ b/tests/H2O_SCHWENKE/temper.dat.ref @@ -0,0 +1,2 @@ + # Time[fs] Temperature T-Average Conserved_quantity_of_thermostat + 0.48 0.05 0.05 diff --git a/tests/H2O_SCHWENKE_PIMD/est_energy.dat.ref b/tests/H2O_SCHWENKE_PIMD/est_energy.dat.ref new file mode 100644 index 00000000..83d17131 --- /dev/null +++ b/tests/H2O_SCHWENKE_PIMD/est_energy.dat.ref @@ -0,0 +1,2 @@ + # Time[fs] E-potential E-primitive E-virial CumulAvg_prim CumulAvg_vir + 0.48 0.2032534245E-03 0.4240025844E-01 0.4610886063E-02 0.0000000000E+00 0.0000000000E+00 diff --git a/tests/H2O_SCHWENKE_PIMD/forces.xyz.ref b/tests/H2O_SCHWENKE_PIMD/forces.xyz.ref new file mode 100644 index 00000000..4b566a99 --- /dev/null +++ b/tests/H2O_SCHWENKE_PIMD/forces.xyz.ref @@ -0,0 +1,32 @@ + 3 +net force: -0.34900E-04 -0.21872E-04 -0.23623E-06 torque force: -0.11636E-06 0.11789E-06 0.12688E-04 +O 0.1406278399E-02 -0.7643573452E-04 -0.4539698562E-05 +H -0.4915237113E-03 0.5916075151E-03 0.7610904203E-05 +H -0.9183288214E-03 -0.5174496949E-03 -0.3070025751E-05 +O 0.1029504537E-02 -0.3137513875E-03 -0.7261943491E-05 +H -0.1096923748E-02 0.5550899357E-03 0.9241624504E-05 +H 0.6388830400E-04 -0.2434761981E-03 -0.1999998591E-05 +O 0.8080863472E-03 -0.1105513313E-02 -0.6980333922E-05 +H -0.1174807221E-02 0.8695034946E-03 0.9433782651E-05 +H 0.3633443635E-03 0.2338748312E-03 -0.2503661399E-05 +O -0.1152977997E-02 0.1000189522E-03 0.6741341207E-05 +H 0.4578461668E-03 -0.4920100495E-03 -0.2205022587E-05 +H 0.6915218342E-03 0.3897813730E-03 -0.4534861083E-05 +O -0.2491688014E-02 -0.9286233146E-03 -0.3212782834E-04 +H 0.1887885553E-03 -0.4651981520E-03 -0.8959672607E-05 +H 0.2299520787E-02 0.1391728496E-02 0.4103745521E-04 +O -0.6996351407E-03 -0.1407817375E-02 0.2441041569E-04 +H -0.4892135576E-03 0.4127463371E-03 -0.8007478791E-05 +H 0.1185525436E-02 0.9929424867E-03 -0.1646446403E-04 +O 0.1156527630E-03 -0.2174677061E-04 0.1258084470E-05 +H -0.9827495886E-04 0.5499903011E-04 -0.1533251695E-05 +H -0.2096749453E-04 -0.3547954388E-04 0.2731750706E-06 +O -0.1569677876E-03 -0.6794758758E-03 0.1410986050E-04 +H -0.2039187457E-03 0.2854735131E-03 -0.6374207251E-05 +H 0.3574246109E-03 0.3917950652E-03 -0.7764241868E-05 +O -0.4446000823E-04 0.1103340000E-03 -0.9740871998E-06 +H 0.3852600226E-04 -0.7298840577E-04 0.7055280500E-06 +H 0.2318156237E-05 -0.3957809077E-04 0.2724330799E-06 +O -0.1330421239E-02 -0.7888721397E-03 0.7259842394E-05 +H 0.4495847032E-03 -0.1294748862E-03 0.2919610472E-05 +H 0.8773974682E-03 0.9161235934E-03 -0.1020951249E-04 diff --git a/tests/H2O_SCHWENKE_PIMD/input.in b/tests/H2O_SCHWENKE_PIMD/input.in new file mode 100644 index 00000000..d09def74 --- /dev/null +++ b/tests/H2O_SCHWENKE_PIMD/input.in @@ -0,0 +1,29 @@ +&general +nstep=1, +irest=0, +idebug=0 +iknow=0 + +pot='_h2o_' +ipimd=1, +nwalk=10, +istage=1, +nproc=1 + +dt=20., +irandom=131313, + +nwrite=1, +nwritex=1, +nrest=1, +nwritef=1, ! write forces +/ + +&nhcopt +inose=1, +temp=298.15, +tau0=0.0015 +nrespnose=3 +nyosh=7 +rem_comrot=.false. +/ diff --git a/tests/H2O_SCHWENKE_PIMD/mini.xyz b/tests/H2O_SCHWENKE_PIMD/mini.xyz new file mode 100644 index 00000000..f7a38a6d --- /dev/null +++ b/tests/H2O_SCHWENKE_PIMD/mini.xyz @@ -0,0 +1,5 @@ +3 + +O 0.000 0.118 0.000 +H 0.757 -0.472 0.000 +H -0.757 -0.472 0.000 diff --git a/tests/H2O_SCHWENKE_PIMD/movie.xyz.ref b/tests/H2O_SCHWENKE_PIMD/movie.xyz.ref new file mode 100644 index 00000000..55ab1106 --- /dev/null +++ b/tests/H2O_SCHWENKE_PIMD/movie.xyz.ref @@ -0,0 +1,50 @@ + 3 +Time step: 1 Sim. Time [au] 20.00 +O -0.12083938E-02 0.11830991E+00 0.71734779E-03 +H 0.76066994E+00 -0.47523035E+00 -0.76389825E-02 +H -0.74248771E+00 -0.47367788E+00 -0.36354917E-02 + 3 +Time step: 1 Sim. Time [au] 20.00 +O 0.80985387E-04 0.11694942E+00 0.45556695E-03 +H 0.76694201E+00 -0.47590015E+00 -0.74345295E-02 +H -0.76900922E+00 -0.45157862E+00 0.31604714E-03 + 3 +Time step: 1 Sim. Time [au] 20.00 +O -0.33627926E-03 0.11839556E+00 0.65861546E-04 +H 0.76654469E+00 -0.48039230E+00 -0.61359349E-02 +H -0.76196819E+00 -0.46988778E+00 0.52038584E-02 + 3 +Time step: 1 Sim. Time [au] 20.00 +O 0.84435611E-03 0.11710864E+00 -0.66826162E-04 +H 0.75418761E+00 -0.46371653E+00 -0.39391948E-02 +H -0.76820777E+00 -0.46619053E+00 0.51147382E-02 + 3 +Time step: 1 Sim. Time [au] 20.00 +O 0.23959871E-02 0.11751167E+00 0.14205680E-02 +H 0.75329894E+00 -0.46996488E+00 -0.73862035E-02 +H -0.79179511E+00 -0.46635384E+00 -0.14960403E-01 + 3 +Time step: 1 Sim. Time [au] 20.00 +O -0.44172695E-03 0.11890421E+00 -0.11987099E-02 +H 0.76595808E+00 -0.46702691E+00 0.10228920E-01 +H -0.75989908E+00 -0.49126558E+00 0.88641280E-02 + 3 +Time step: 1 Sim. Time [au] 20.00 +O -0.30965923E-03 0.11754233E+00 -0.82965765E-03 +H 0.76003487E+00 -0.46651093E+00 0.13038239E-01 +H -0.75606282E+00 -0.47027618E+00 0.19951548E-03 + 3 +Time step: 1 Sim. Time [au] 20.00 +O 0.97105547E-03 0.11849638E+00 -0.14038561E-02 +H 0.74873717E+00 -0.48604620E+00 0.12547242E-01 +H -0.76507089E+00 -0.46581552E+00 0.97915471E-02 + 3 +Time step: 1 Sim. Time [au] 20.00 +O 0.20802456E-03 0.11737082E+00 -0.41768812E-03 +H 0.75600119E+00 -0.46957273E+00 0.78963913E-02 +H -0.76022122E+00 -0.46447187E+00 -0.11991736E-02 + 3 +Time step: 1 Sim. Time [au] 20.00 +O 0.98697769E-03 0.11894732E+00 -0.90415747E-03 +H 0.74609216E+00 -0.47761489E+00 0.91261648E-02 +H -0.76265778E+00 -0.48140610E+00 0.52847855E-02 diff --git a/tests/H2O_SCHWENKE_PIMD/restart.xyz.ref b/tests/H2O_SCHWENKE_PIMD/restart.xyz.ref new file mode 100644 index 00000000..ff4464e0 --- /dev/null +++ b/tests/H2O_SCHWENKE_PIMD/restart.xyz.ref @@ -0,0 +1,1470 @@ +1 2.0000000000000000E+001 + Cartesian Coordinates [au] + -2.2835333262638076E-003 2.2357332498279386E-001 1.3555908682672034E-003 + 1.4374578656284807E+000 -8.9805521676600919E-001 -1.4435584897044858E-002 + -1.4030984366893733E+000 -8.9512145988846781E-001 -6.8700837005159776E-003 + 1.5304020156515076E-004 2.2100238023664637E-001 8.6089677827730186E-004 + 1.4493103536362120E+000 -8.9932094730087209E-001 -1.4049224717337810E-002 + -1.4532168210539456E+000 -8.5335991337467321E-001 5.9724253909174043E-004 + -6.3547570538594522E-004 2.2373519256662583E-001 1.2446028481792620E-004 + 1.4485595357762471E+000 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6.1818014718675585E-001 + 1.9844054137915990E-001 + 1.1185219058664586E-001 + 8.8108048676924255E-001 + 7.6816404649241932E-001 + 7.2915532071299793E-001 diff --git a/tests/H2O_SCHWENKE_PIMD/temper.dat.ref b/tests/H2O_SCHWENKE_PIMD/temper.dat.ref new file mode 100644 index 00000000..ce2d1305 --- /dev/null +++ b/tests/H2O_SCHWENKE_PIMD/temper.dat.ref @@ -0,0 +1,2 @@ + # Time[fs] Temperature T-Average Conserved_quantity_of_thermostat + 0.48 591.46 591.46 0.2464317358E+00 diff --git a/tests/test.sh b/tests/test.sh index 97a2d96e..ce9ed2cc 100755 --- a/tests/test.sh +++ b/tests/test.sh @@ -129,7 +129,7 @@ if [[ $TESTS = "all" ]];then LZ_SS LZ_ST LZ_ENE \ PIMD ABINITIO ABINITIO-FAIL MTS \ LANGEVIN QT QT2 PIGLE PIGLE2 GLE-CANONICAL \ - H2O_SCHWENKE H2O_CVRQD HARMON MORSE DOUBLEWELL SPLINE MM MINI QMMM \ + H2O_SCHWENKE H2O_SCHWENKE_PIMD H2O_CVRQD HARMON MORSE DOUBLEWELL SPLINE MM MINI QMMM \ ANALYZE_EXT CMDLINE WATER_FAIL ERMD) if [[ $MPI = "TRUE" ]];then