xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-15_02-20-39/QS/regtest-lrigpw-2/2H2O_dpa_1.inp.out -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/base/flamec/main/FLA_Blocksize.c (line 125): libflame: Encountered NULL pointer. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/blas/3/trsm/front/flamec/FLA_Trsm_lun.c (line 61): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2b70c65d359f in ??? #1 0x2b70c65d3520 in ??? #2 0x2b70c65d4b00 in ??? #3 0x2b70bf57f748 in ??? #4 0x2b70bf57fb32 in ??? #5 0x2b70bf57dd6a in ??? #6 0x2b70bf57debf in ??? #7 0x2b70bf797bb2 in ??? #8 0x2b70bedb8da9 in ??? #0 0x2abadca7659f in ??? #1 0x2abadca76520 in ??? #2 0x2abadca77b00 in ??? #3 0x2abad5a22748 in ??? #4 0x2abad5a22b32 in ??? #5 0x2abad5c9208f in ??? #6 0x2abad525dcdd in ??? #9 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #7 0x237c865 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:609 #10 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #11 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #9 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #12 0x2b70c5f0f6d1 in GOMP_parallel at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/parallel.c:171 #13 0x13365fc in __lri_environment_methods_MOD_calculate_lri_integrals at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:185 #14 0x1336ec1 in __lri_environment_methods_MOD_build_lri_matrices at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:112 #10 0x2abadc3b26d1 in GOMP_parallel at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/parallel.c:171 #11 0x13365fc in __lri_environment_methods_MOD_calculate_lri_integrals at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:185 #12 0x1336ec1 in __lri_environment_methods_MOD_build_lri_matrices at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:112 #15 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:329 #16 0xcb36f2 in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:109 #13 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:329 #14 0xcb36f2 in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:109 #17 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy.F:83 #15 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy.F:83 #18 0x122ba1f in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_force.F:117 #16 0x122ba1f in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_force.F:117 #19 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/force_env_methods.F:271 #17 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/force_env_methods.F:271 #20 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:352 #21 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:990 #18 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:352 #19 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:990 #22 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:357 #23 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:44 #20 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:357 #21 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:44 srun: error: nid001568: task 1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=93329.17 slurmstepd: error: *** STEP 93329.17 ON nid001568 CANCELLED AT 2021-06-15T02:21:51 *** srun: error: nid001568: task 0: Aborted (core dumped) EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-15_02-20-39/QS/regtest-lrigpw-2/2H2O_dpa_2.inp.out -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/base/flamec/main/FLA_Blocksize.c (line 125): libflame: Encountered NULL pointer. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/base/flamec/check/blas/3/FLA_Gemm_internal_check.c (line 19): libflame: Encountered NULL pointer. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2b3e6da9059f in ??? #1 0x2b3e6da90520 in ??? #2 0x2b3e6da91b00 in ??? #3 0x2b3e66a3c748 in ??? #4 0x2b3e66a3cb32 in ??? #5 0x2b3e66a3ad6a in ??? #6 0x2b3e66a3aebf in ??? #7 0x2b3e66c54bb2 in ??? #8 0x2b3e66275da9 in ??? #0 0x2b57335dc59f in ??? #1 0x2b57335dc520 in ??? #2 0x2b57335ddb00 in ??? #3 0x2b572c588748 in ??? #4 0x2b572c588b32 in ??? #5 0x2b572c55cb86 in ??? #6 0x2b572c619bc5 in ??? #7 0x2b572c7f816d in ??? #8 0x2b572bdc3cdd in ??? #9 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #9 0x237c865 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:609 #10 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #11 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #12 0x2b3e6d3cc6d1 in GOMP_parallel at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/parallel.c:171 #13 0x13365fc in __lri_environment_methods_MOD_calculate_lri_integrals at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:185 #14 0x1336ec1 in __lri_environment_methods_MOD_build_lri_matrices at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:112 #10 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #11 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #12 0x2b5732f186d1 in GOMP_parallel at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/parallel.c:171 #13 0x13365fc in __lri_environment_methods_MOD_calculate_lri_integrals at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:185 #14 0x1336ec1 in __lri_environment_methods_MOD_build_lri_matrices at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:112 #15 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:329 #16 0xcb36f2 in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:109 #15 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:329 #16 0xcb36f2 in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:109 #17 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy.F:83 #17 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy.F:83 #18 0x122ba1f in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_force.F:117 #18 0x122ba1f in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_force.F:117 #19 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/force_env_methods.F:271 #19 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/force_env_methods.F:271 #20 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:352 #21 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:990 #22 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:357 #23 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:44 #20 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:352 #21 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:990 #22 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:357 #23 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:44 srun: error: nid001568: tasks 0-1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=93329.22 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-15_02-20-39/QS/regtest-lrigpw-2/2H2O_dpa_3.inp.out LRI_AUX Basis: Total number of - Shell sets: 70 - Shells: 252 - Primitive Cartesian functions: 70 - Cartesian basis functions: 1322 - Spherical basis functions: 1020 Maximum angular momentum 4 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 3 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c (line 69): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/base/flamec/check/blas/3/FLA_Herk_internal_check.c (line 19): libflame: Encountered NULL pointer. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2b815832d59f in ??? #1 0x2b815832d520 in ??? #2 0x2b815832eb00 in ??? #3 0x2b81512d9748 in ??? #4 0x2b81512d9b32 in ??? #5 0x2b81514ec8be in ??? #6 0x2b8150b12da9 in ??? #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #0 0x2b83b5a7659f in ??? #1 0x2b83b5a76520 in ??? #2 0x2b83b5a77b00 in ??? #3 0x2b83aea22748 in ??? #4 0x2b83aea22b32 in ??? #5 0x2b83ae9f7d2d in ??? #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #9 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #10 0x2b8157c71015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #11 0x2b81567714f8 in ??? #12 0x2b81583effbe in ??? #13 0xffffffffffffffff in ??? #6 0x2b83aeb455d1 in ??? #7 0x2b83aec3ae6c in ??? #8 0x2b83ae25bda9 in ??? #9 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #10 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #11 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #12 0x2b83b53b26d1 in GOMP_parallel at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/parallel.c:171 #13 0x13365fc in __lri_environment_methods_MOD_calculate_lri_integrals at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:185 #14 0x1336ec1 in __lri_environment_methods_MOD_build_lri_matrices at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:112 #15 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:329 #16 0xcb36f2 in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:109 #17 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy.F:83 #18 0x122ba1f in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_force.F:117 #19 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/force_env_methods.F:271 #20 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:352 #21 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:990 #22 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:357 #23 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:44 srun: error: nid001568: tasks 0-1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=93329.26 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-15_02-20-39/QS/regtest-lrigpw-2/2H2O_dpa_4.inp.out -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/base/flamec/check/blas/3/FLA_Herk_check.c (line 27): libflame: Expected real object. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/blas/3/herk/front/flamec/FLA_Herk_uh.c (line 79): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2b5838b2d59f in ??? #1 0x2b5838b2d520 in ??? #2 0x2b5838b2eb00 in ??? #3 0x2b5831ad9748 in ??? #4 0x2b5831ad9b32 in ??? #5 0x2b5831aaf561 in ??? #6 0x2b5831b1e90c in ??? #7 0x2b5831cf1e6c in ??? #8 0x2b5831312da9 in ??? #9 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #10 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #11 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #12 0x2b58384696d1 in GOMP_parallel at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/parallel.c:171 #13 0x13365fc in __lri_environment_methods_MOD_calculate_lri_integrals at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:185 #14 0x1336ec1 in __lri_environment_methods_MOD_build_lri_matrices at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:112 #15 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:329 #16 0xcb36f2 in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:109 #17 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy.F:83 #18 0x122ba1f in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_force.F:117 #19 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/force_env_methods.F:271 #20 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:352 #21 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:990 #22 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:357 #23 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:44 #0 0x2b207b7b059f in ??? #1 0x2b207b7b0520 in ??? #2 0x2b207b7b1b00 in ??? #3 0x2b207475c748 in ??? #4 0x2b207475cb32 in ??? #5 0x2b2074974e6c in ??? #6 0x2b2073f95da9 in ??? #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #9 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #10 0x2b207b0ec6d1 in GOMP_parallel at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/parallel.c:171 #11 0x13365fc in __lri_environment_methods_MOD_calculate_lri_integrals at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:185 #12 0x1336ec1 in __lri_environment_methods_MOD_build_lri_matrices at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:112 #13 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:329 #14 0xcb36f2 in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:109 #15 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy.F:83 #16 0x122ba1f in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_force.F:117 #17 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/force_env_methods.F:271 #18 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:352 #19 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:990 #20 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:357 #21 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:44 srun: error: nid001568: tasks 0-1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=93329.30 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-15_02-20-39/QS/regtest-lrigpw-2/2H2O_dpa_5.inp.out - Non-local part of the GTH pseudopotential: 0 LRI_AUX Basis: Total number of - Shell sets: 70 - Shells: 252 - Primitive Cartesian functions: 70 - Cartesian basis functions: 1322 - Spherical basis functions: 1020 Maximum angular momentum 4 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 3 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c (line 69): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c (line 69): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2b9f7574559f in ??? #1 0x2b9f75745520 in ??? #2 0x2b9f75746b00 in ??? #3 0x2b9f6e6f1748 in ??? #4 0x2b9f6e6f1b32 in ??? #5 0x2b9f6e9048be in ??? #6 0x2b9f6df2ada9 in ??? #0 0x2b3d951ac59f in ??? #1 0x2b3d951ac520 in ??? #2 0x2b3d951adb00 in ??? #3 0x2b3d8e158748 in ??? #4 0x2b3d8e158b32 in ??? #5 0x2b3d8e36b8be in ??? #6 0x2b3d8d991da9 in ??? #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #9 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #9 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #10 0x2b9f75089015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #11 0x2b9f73b894f8 in ??? #12 0x2b9f75807fbe in ??? #13 0xffffffffffffffff in ??? #10 0x2b3d94ae86d1 in GOMP_parallel at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/parallel.c:171 #11 0x13365fc in __lri_environment_methods_MOD_calculate_lri_integrals at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:185 #12 0x1336ec1 in __lri_environment_methods_MOD_build_lri_matrices at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:112 #13 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:329 #14 0xcb36f2 in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:109 #15 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy.F:83 #16 0x122ba1f in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_force.F:117 #17 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/force_env_methods.F:271 #18 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:352 #19 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:990 #20 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:357 #21 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:44 srun: error: nid001568: tasks 0-1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=93329.34 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-15_02-20-39/QS/regtest-lrigpw-2/2H2O_dpa_6.inp.out - Shells: 252 - Primitive Cartesian functions: 70 - Cartesian basis functions: 1322 - Spherical basis functions: 1020 Maximum angular momentum 4 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 3 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/base/flamec/check/blas/3/FLA_Herk_internal_check.c (line 19): libflame: Encountered NULL pointer. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/base/flamec/check/blas/3/FLA_Herk_check.c (line 27): libflame: Expected real object. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2b360de3659f in ??? #1 0x2b360de36520 in ??? #2 0x2b360de37b00 in ??? #3 0x2b3606de2748 in ??? #4 0x2b3606de2b32 in ??? #5 0x2b3606db7d2d in ??? #6 0x2b3606f055d1 in ??? #7 0x2b3606ffae6c in ??? #8 0x2b360661bda9 in ??? #9 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #10 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #11 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #12 0x2b360d7726d1 in GOMP_parallel at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/parallel.c:171 #13 0x13365fc in __lri_environment_methods_MOD_calculate_lri_integrals at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:185 #14 0x1336ec1 in __lri_environment_methods_MOD_build_lri_matrices at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:112 #15 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:329 #16 0xcb36f2 in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:109 #17 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy.F:83 #18 0x122ba1f in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_force.F:117 #19 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/force_env_methods.F:271 #20 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:352 #21 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:990 #22 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:357 #23 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:44 #0 0x2afd491bc59f in ??? #1 0x2afd491bc520 in ??? #2 0x2afd491bdb00 in ??? #3 0x2afd42168748 in ??? #4 0x2afd42168b32 in ??? #5 0x2afd4213e561 in ??? #6 0x2afd421ad90c in ??? #7 0x2afd42380e6c in ??? #8 0x2afd419a1da9 in ??? #9 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #10 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #11 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #12 0x2afd48b00015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #13 0x2afd476004f8 in ??? #14 0x2afd4927efbe in ??? #15 0xffffffffffffffff in ??? srun: error: nid001568: tasks 0-1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=93329.39 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-15_02-20-39/QS/regtest-lrigpw/H2O_lri_stress.inp.out BFGS| Trust radius: 0.472 ******************************************************************************* *** STARTING CELL OPTIMIZATION *** *** BFGS *** ******************************************************************************* CELL| Volume [angstrom^3]: 125.000000 CELL| Vector a [angstrom]: 5.000 0.000 0.000 |a| = 5.000000 CELL| Vector b [angstrom]: 0.000 5.000 0.000 |b| = 5.000000 CELL| Vector c [angstrom]: 0.000 0.000 5.000 |c| = 5.000000 CELL| Angle (b,c), alpha [degree]: 90.000000 CELL| Angle (a,c), beta [degree]: 90.000000 CELL| Angle (a,b), gamma [degree]: 90.000000 CELL| Numerically orthorhombic: YES libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c (line 69): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c (line 69): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2af3a0ef859f in ??? #1 0x2af3a0ef8520 in ??? #2 0x2af3a0ef9b00 in ??? #0 0x2b5c612e959f in ??? #1 0x2b5c612e9520 in ??? #2 0x2b5c612eab00 in ??? #3 0x2b5c5a295748 in ??? #4 0x2b5c5a295b32 in ??? #5 0x2b5c5a4a88be in ??? #6 0x2b5c59aceda9 in ??? #3 0x2af399ea4748 in ??? #4 0x2af399ea4b32 in ??? #5 0x2af39a0b78be in ??? #6 0x2af3996ddda9 in ??? #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #9 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #9 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #10 0x2af3a08346d1 in GOMP_parallel at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/parallel.c:171 #11 0x13365fc in __lri_environment_methods_MOD_calculate_lri_integrals at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:185 #12 0x1336ec1 in __lri_environment_methods_MOD_build_lri_matrices at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:112 #10 0x2b5c60c2d015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #11 0x2b5c5f72d4f8 in ??? #12 0x2b5c613abfbe in ??? #13 0xffffffffffffffff in ??? #13 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:329 #14 0xcb36f2 in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:109 #15 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy.F:83 #16 0x1227d74 in qs_forces at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_force.F:209 #17 0x122b8a2 in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_force.F:114 #18 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/force_env_methods.F:271 #19 0x57fd17 in cp_eval_at_ at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/motion/gopt_f77_methods.F:200 #20 0x4fc978 in __bfgs_optimizer_MOD_geoopt_bfgs at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/motion/bfgs_optimizer.F:289 #21 0x51f10e in cp_cell_opt_low at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/motion/cell_opt.F:132 #22 0x51f10e in __cell_opt_MOD_cp_cell_opt at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/motion/cell_opt.F:88 #23 0x431f7e in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:364 #24 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:990 #25 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:357 #26 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:44 srun: error: nid001559: task 0: Aborted srun: launch/slurm: _step_signal: Terminating StepId=93329.714 slurmstepd: error: *** STEP 93329.714 ON nid001559 CANCELLED AT 2021-06-15T02:26:26 *** srun: error: nid001559: task 1: Aborted (core dumped) EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-15_02-20-39/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp.out - Spherical basis functions: 6 Maximum angular momentum of- Orbital basis functions: 1 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 LRI_AUX Basis: Total number of - Shell sets: 21 - Shells: 54 - Primitive Cartesian functions: 21 - Cartesian basis functions: 186 - Spherical basis functions: 162 Maximum angular momentum 3 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 30 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c (line 69): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c (line 69): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2b19a5aa659f in ??? #1 0x2b19a5aa6520 in ??? #2 0x2b19a5aa7b00 in ??? #3 0x2b199ea52748 in ??? #4 0x2b199ea52b32 in ??? #5 0x2b199ec658be in ??? #6 0x2b199e28bda9 in ??? #7 0x133106b in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1012 #8 0x133106b in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #9 0x2b19a53ea015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #10 0x2b19a3eea4f8 in ??? #11 0x2b19a5b68fbe in ??? #12 0xffffffffffffffff in ??? #0 0x2ac346eaf59f in ??? #1 0x2ac346eaf520 in ??? #2 0x2ac346eb0b00 in ??? #3 0x2ac33fe5b748 in ??? #4 0x2ac33fe5bb32 in ??? #5 0x2ac34006e8be in ??? #6 0x2ac33f694da9 in ??? #7 0x133106b in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1012 #8 0x133106b in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #9 0x2ac3467eb6d1 in GOMP_parallel at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/parallel.c:171 #10 0x13365fc in __lri_environment_methods_MOD_calculate_lri_integrals at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:185 #11 0x1336ec1 in __lri_environment_methods_MOD_build_lri_matrices at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:112 #12 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:329 #13 0xcb36f2 in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:109 #14 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy.F:83 #15 0x122ba1f in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_force.F:117 #16 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/force_env_methods.F:271 #17 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:352 #18 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:990 #19 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:357 #20 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:44 srun: error: nid001559: tasks 0-1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=93329.717 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-15_02-20-39/QS/regtest-lrigpw/H2O_lri_shg.inp.out eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NVE MD_PAR| Number of time steps 1 MD_PAR| Time step [fs] 0.500000 MD_PAR| Temperature [K] 300.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 1 H2O_lrigpw_shg-pos-1.xyz MD_PAR| Velocities 1 H2O_lrigpw_shg-vel-1.xyz MD_PAR| Energies 1 H2O_lrigpw_shg-1.ener MD_PAR| Dump 20 H2O_lrigpw_shg-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 4.10263972297E+03 7.80341430229E+03 1.19060540253E+04 ROT| x 0.707106781187 -0.670714483514 -0.223924276498 ROT| y 0.707106781187 0.670714483514 0.223924276498 ROT| z 0.000000000000 -0.316676748768 0.948533519065 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 3 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 6 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 300.000000 MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/lapack/inv/tri/front/flamec/FLA_Trinv_un.c (line 87): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c (line 69): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2ae075d3d59f in ??? #1 0x2ae075d3d520 in ??? #2 0x2ae075d3eb00 in ??? #3 0x2ae06ece9748 in ??? #4 0x2ae06ece9b32 in ??? #5 0x2ae06ef4d2ae in ??? #6 0x2ae06e524cdd in ??? #7 0x237c865 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:609 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #9 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #10 0x2ae075681015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #11 0x2ae0741814f8 in ??? #12 0x2ae075dfffbe in ??? #13 0xffffffffffffffff in ??? #0 0x2b8356eb859f in ??? #1 0x2b8356eb8520 in ??? #2 0x2b8356eb9b00 in ??? #3 0x2b834fe64748 in ??? #4 0x2b834fe64b32 in ??? #5 0x2b83500778be in ??? #6 0x2b834f69dda9 in ??? #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #9 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #10 0x2b83567fc015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #11 0x2b83552fc4f8 in ??? #12 0x2b8356f7afbe in ??? #13 0xffffffffffffffff in ??? srun: error: nid001559: tasks 0-1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=93329.721 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-15_02-20-39/QS/regtest-lrigpw/H2O_lri_ppl.inp.out PW_GRID| Number of the reference grid 2 PW_GRID| Grid distributed over 2 processors PW_GRID| Real space group dimensions 2 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.4882 Volume (a.u.^3) 6748.3346 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 6912.0 6936 6888 PW_GRID| G-Rays 288.0 289 287 PW_GRID| Real Space Points 6912.0 6912 6912 POISSON| Solver Martyna-Tuckerman (MT) POISSON| MT| Alpha 7.000 POISSON| MT| Relative cutoff 2.0 POISSON| Periodicity NONE RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -54 53 Points: 108 RS_GRID| Bounds 2 -54 53 Points: 108 RS_GRID| Bounds 3 -54 53 Points: 108 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -32 31 Points: 64 RS_GRID| Bounds 2 -32 31 Points: 64 RS_GRID| Bounds 3 -32 31 Points: 64 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -18 17 Points: 36 RS_GRID| Bounds 2 -18 17 Points: 36 RS_GRID| Bounds 3 -18 17 Points: 36 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Real space fully replicated RS_GRID| Group size 1 libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/blas/3/trsm/front/flamec/FLA_Trsm_lun.c (line 61): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2ab9f799559f in ??? #1 0x2ab9f7995520 in ??? #2 0x2ab9f7996b00 in ??? #3 0x2ab9f0941748 in ??? #4 0x2ab9f0941b32 in ??? #5 0x2ab9f0bb108f in ??? #6 0x2ab9f017ccdd in ??? #7 0x237c865 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:609 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #9 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #10 0x2ab9f72d16d1 in GOMP_parallel at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/parallel.c:171 #11 0x13365fc in __lri_environment_methods_MOD_calculate_lri_integrals at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:185 #12 0x1336ec1 in __lri_environment_methods_MOD_build_lri_matrices at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:112 #13 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:329 #14 0xcb36f2 in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:109 #15 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy.F:83 #16 0x1227d74 in qs_forces at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_force.F:209 #17 0x122b8a2 in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_force.F:114 #18 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/force_env_methods.F:271 #19 0x431af7 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:354 #20 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:990 #21 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:357 #22 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:44 srun: error: nid001559: task 1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=93329.741 slurmstepd: error: *** STEP 93329.741 ON nid001559 CANCELLED AT 2021-06-15T02:26:35 *** srun: error: nid001559: task 0: Terminated srun: Force Terminated StepId=93329.741 EXIT CODE: 143 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-15_02-20-39/QS/regtest-kp-2/cc2_lri.inp.out SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 2 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF KPOINTS| Number of kpoint groups 1 KPOINTS| Size of each kpoint group 2 KPOINTS| Number of kpoints per group 4 libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/base/flamec/check/blas/3/FLA_Trsm_check.c (line 39): libflame: Detected inconsistent object datatypes. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/blas/3/herk/front/flamec/FLA_Herk_un.c (line 79): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2b802f9cc59f in ??? #1 0x2b802f9cc520 in ??? #2 0x2b802f9cdb00 in ??? #3 0x2b8028978748 in ??? #4 0x2b8028978b32 in ??? #5 0x2b8028950b84 in ??? #6 0x2b80289c0bab in ??? #7 0x2b8028b90dc1 in ??? #8 0x2b8028b90d14 in ??? #9 0x2b80281b1da9 in ??? #10 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #11 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #12 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #13 0x2b802f310015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #14 0x2b802de104f8 in ??? #15 0x2b802fa8efbe in ??? #16 0xffffffffffffffff in ??? #0 0x2b307ba8159f in ??? #1 0x2b307ba81520 in ??? #2 0x2b307ba82b00 in ??? #3 0x2b3074a2d748 in ??? #4 0x2b3074a2db32 in ??? #5 0x2b3074ca9959 in ??? #6 0x2b3074268d78 in ??? #7 0x237c865 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:609 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #9 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #10 0x2b307b3bd6d1 in GOMP_parallel at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/parallel.c:171 #11 0x13365fc in __lri_environment_methods_MOD_calculate_lri_integrals at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:185 #12 0x1336ec1 in __lri_environment_methods_MOD_build_lri_matrices at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:112 #13 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:329 #14 0xcb36f2 in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy_init.F:109 #15 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_energy.F:83 #16 0x1227d74 in qs_forces at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_force.F:209 #17 0x122b8a2 in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/qs_force.F:114 #18 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/force_env_methods.F:271 #19 0x431af7 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:354 #20 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k_runs.F:990 #21 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:357 #22 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/start/cp2k.F:44 srun: error: nid001559: task 0: Aborted srun: launch/slurm: _step_signal: Terminating StepId=93329.940 slurmstepd: error: *** STEP 93329.940 ON nid001559 CANCELLED AT 2021-06-15T02:28:03 *** srun: error: nid001559: task 1: Aborted (core dumped) EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-15_02-20-39/QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp.out 1 1 CTL3 5.241500 8.588000 0.411500 0.00 12.0107 2 2 HAL3 6.330500 8.588000 0.411500 0.00 1.0079 3 2 HAL3 4.878500 9.615000 0.411500 0.00 1.0079 4 2 HAL3 4.878500 8.075000 -0.477500 0.00 1.0079 5 3 CTL2 4.758500 7.904000 1.595500 0.00 12.0107 6 4 HAL2 5.121500 8.418000 2.484500 0.00 1.0079 7 4 HAL2 3.669500 7.904000 1.595500 0.00 1.0079 8 3 CTL2 5.241500 6.537000 1.595500 0.00 12.0107 9 4 HAL2 6.330500 6.537000 1.595500 0.00 1.0079 10 4 HAL2 4.878500 6.024000 0.706500 0.00 1.0079 11 5 _LNK 4.758500 5.854000 2.779500 0.00 12.0107 12 4 HAL2 5.121500 4.827000 2.779500 0.00 1.0079 13 4 HAL2 3.669500 5.854000 2.779500 0.00 1.0079 14 6 _QM_ 5.241500 6.537000 3.963500 0.00 12.0107 15 7 _QM_ 6.330500 6.537000 3.963500 0.00 1.0079 16 7 _QM_ 4.878500 7.564000 3.963500 0.00 1.0079 17 6 _QM_ 4.758500 5.854000 5.147500 0.00 12.0107 18 7 _QM_ 5.121500 6.367000 6.036500 0.00 1.0079 19 7 _QM_ 3.669500 5.854000 5.147500 0.00 1.0079 20 6 _QM_ 5.241500 4.487000 5.147500 0.00 12.0107 21 7 _QM_ 6.330500 4.487000 5.147500 0.00 1.0079 22 7 _QM_ 4.878500 3.973000 4.258500 0.00 1.0079 23 6 _QM_ 4.758500 3.803000 6.331500 0.00 12.0107 24 7 _QM_ 5.121500 4.317000 7.220500 0.00 1.0079 25 7 _QM_ 3.669500 3.803000 6.331500 0.00 1.0079 26 8 _LNK 5.241500 2.436000 6.331500 0.00 12.0107 27 4 HAL2 6.330500 2.436000 6.331500 0.00 1.0079 28 4 HAL2 4.878500 1.923000 5.441500 0.00 1.0079 29 3 CTL2 4.758500 1.753000 7.515500 0.00 12.0107 30 4 HAL2 5.121500 2.266000 8.404500 0.00 1.0079 31 4 HAL2 3.669500 1.753000 7.515500 0.00 1.0079 32 1 CTL3 5.241500 0.386000 7.515500 0.00 12.0107 33 2 HAL3 6.330500 0.386000 7.515500 0.00 1.0079 34 2 HAL3 4.905500 -0.090000 8.338500 0.00 1.0079 35 2 HAL3 4.878500 -0.128000 6.625500 0.00 1.0079 QMMM| Information on the QM/MM Electrostatic Potential: QMMM| QM/MM Coupling computed collocating the Gaussian Potential Functions. MM_DIPOLE| Dipole type periodic (Berry phase) MM_DIPOLE| Moment [a.u.] -3.40609907 -2.56439616 -5.48748123 MM_DIPOLE| Moment [Debye] -8.65743948 -6.51804426 -13.94778472 MM_DIPOLE| Derivative [a.u.] 0.00000000 0.00000000 0.00000000 libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c (line 69): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c (line 69): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2b72d032c59f in ??? #1 0x2b72d032c520 in ??? #2 0x2b72d032db00 in ??? #3 0x2b72c92d8748 in ??? #4 0x2b72c92d8b32 in ??? #5 0x2b72c94eb8be in ??? #6 0x2b72c8b11da9 in ??? #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #0 0x2b4330ecf59f in ??? #1 0x2b4330ecf520 in ??? #2 0x2b4330ed0b00 in ??? #3 0x2b4329e7b748 in ??? #4 0x2b4329e7bb32 in ??? #5 0x2b432a08e8be in ??? #6 0x2b43296b4da9 in ??? #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #9 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #10 0x2b72cfc70015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #11 0x2b72ce7704f8 in ??? #12 0x2b72d03eefbe in ??? #13 0xffffffffffffffff in ??? #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #9 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #10 0x2b4330813015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #11 0x2b432f3134f8 in ??? #12 0x2b4330f91fbe in ??? #13 0xffffffffffffffff in ??? srun: error: nid001559: task 0: Aborted srun: launch/slurm: _step_signal: Terminating StepId=93329.2242 slurmstepd: error: *** STEP 93329.2242 ON nid001559 CANCELLED AT 2021-06-15T02:38:10 *** srun: error: nid001559: task 1: Aborted (core dumped) EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-15_02-20-39/QS/regtest-kg/H2_H2O-lri.inp.out RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -12 12 Points: 25 RS_GRID| Bounds 3 -7 7 Points: 15 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Real space fully replicated RS_GRID| Group size 1 ------------------------------ Linear scaling SCF ----------------------------- eps_scf: 0.100E-06 eps_filter: 0.100E-05 mixing_fraction: 0.450E+00 max_scf: 40 fixed chemical potential (mu) F has unit metric: F Computing inv(S): T Computing sqrt(S): T Computing S preconditioner T S sqrt method: NEWTONSCHULZ S sqrt order: 3 Extrapolation order: 4 Use single precision matrices F S preconditioner type ATOMIC Polarized Atomic Orbitals (PAO) F Purification method Trace resetting 4th order Cluster type ATOMIC Computing Chebyshev FALSE Using PAO F ------------------------------------------------------------------------------- ------------------------------ KG coloring result ----------------------------- Number of colors 2 colors Coloring verified yes ------------------------------------------------------------------------------- libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c (line 69): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/lapack/inv/tri/front/flamec/FLA_Trinv_un.c (line 87): libflame: Function or conditional branch/case not yet implemented. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2b340b21c59f in ??? #1 0x2b340b21c520 in ??? #2 0x2b340b21db00 in ??? #3 0x2b34041c8748 in ??? #4 0x2b34041c8b32 in ??? #5 0x2b34043db8be in ??? #6 0x2b3403a01da9 in ??? #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #9 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #10 0x2b340ab60015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #11 0x2b34096604f8 in ??? #12 0x2b340b2defbe in ??? #13 0xffffffffffffffff in ??? #0 0x2b83c975659f in ??? #1 0x2b83c9756520 in ??? #2 0x2b83c9757b00 in ??? #3 0x2b83c2702748 in ??? #4 0x2b83c2702b32 in ??? #5 0x2b83c29662ae in ??? #6 0x2b83c1f3dcdd in ??? #7 0x237c865 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:609 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #9 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #10 0x2b83c909a015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #11 0x2b83c7b9a4f8 in ??? #12 0x2b83c9818fbe in ??? #13 0xffffffffffffffff in ??? srun: error: nid001559: task 0: Aborted srun: launch/slurm: _step_signal: Terminating StepId=93329.2334 slurmstepd: error: *** STEP 93329.2334 ON nid001559 CANCELLED AT 2021-06-15T02:38:40 *** srun: error: nid001559: task 1: Aborted (core dumped) EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-15_02-20-39/QS/regtest-kg/H2_H2O-kglri.inp.out RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -4 3 Points: 8 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Atomic Integration Grid Information Number of grid points [radial,angular,total] 50 38 1900 Lebedev grid number 4 Maximum of radial grid [Bohr] 22.66564 Total number of gridpoint batches 88 Number of grid points/batch [min,max,ave] 6 38 22 Batch radius (bohr) [min,max,ave] 0.00 14.90 3.41 ------------------------------ Linear scaling SCF ----------------------------- eps_scf: 0.100E-06 eps_filter: 0.100E-05 mixing_fraction: 0.450E+00 max_scf: 40 fixed chemical potential (mu) F has unit metric: F Computing inv(S): T Computing sqrt(S): T Computing S preconditioner T S sqrt method: NEWTONSCHULZ S sqrt order: 3 Extrapolation order: 4 Use single precision matrices F S preconditioner type ATOMIC Polarized Atomic Orbitals (PAO) F Purification method Trace resetting 4th order Cluster type ATOMIC Computing Chebyshev FALSE Using PAO F ------------------------------------------------------------------------------- ------------------------------ KG coloring result ----------------------------- Number of colors 2 colors Coloring verified yes ------------------------------------------------------------------------------- libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/base/flamec/check/blas/3/FLA_Gemm_internal_check.c (line 19): libflame: Encountered NULL pointer. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/base/flamec/check/blas/3/FLA_Trsm_check.c (line 39): libflame: Detected inconsistent object datatypes. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2b480671e59f in ??? #1 0x2b480671e520 in ??? #2 0x2b480671fb00 in ??? #3 0x2b47ff6ca748 in ??? #4 0x2b47ff6cab32 in ??? #5 0x2b47ff69eb86 in ??? #6 0x2b47ff75bbc5 in ??? #7 0x2b47ff93a16d in ??? #8 0x2b47fef05cdd in ??? #0 0x2ae27991059f in ??? #1 0x2ae279910520 in ??? #2 0x2ae279911b00 in ??? #3 0x2ae2728bc748 in ??? #4 0x2ae2728bcb32 in ??? #5 0x2ae272894b84 in ??? #6 0x2ae272904bab in ??? #7 0x2ae272ad4dc1 in ??? #8 0x2ae272ad4d14 in ??? #9 0x2ae2720f5da9 in ??? #9 0x237c865 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:609 #10 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #10 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #11 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #11 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #12 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #12 0x2b4806062015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #13 0x2b4804b624f8 in ??? #14 0x2b48067e0fbe in ??? #15 0xffffffffffffffff in ??? #13 0x2ae279254015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #14 0x2ae277d544f8 in ??? #15 0x2ae2799d2fbe in ??? #16 0xffffffffffffffff in ??? srun: error: nid001559: tasks 0-1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=93329.2339 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-15_02-20-39/QS/regtest-polar/h2o_LRraman_LRI.inp.out MEMORY| MemLikelyFree 519193712 519193712 519193712 519193712 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2021) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 3 - Shells: 4 - Primitive Cartesian functions: 21 - Cartesian basis functions: 6 - Spherical basis functions: 6 Maximum angular momentum of- Orbital basis functions: 1 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 LRI_AUX Basis: Total number of - Shell sets: 35 - Shells: 126 - Primitive Cartesian functions: 35 - Cartesian basis functions: 661 - Spherical basis functions: 510 Maximum angular momentum 4 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 40 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-ffgwl56r4x36ie7wjxbdlvlrce63tmti/spack-src/src/base/flamec/check/blas/3/FLA_Trsm_check.c (line 39): libflame: Detected inconsistent object datatypes. libflame: Aborting. Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2b6dc061459f in ??? #1 0x2b6dc0614520 in ??? #2 0x2b6dc0615b00 in ??? #3 0x2b6db95c0748 in ??? #4 0x2b6db95c0b32 in ??? #5 0x2b6db9598b84 in ??? #6 0x2b6db9608bab in ??? #7 0x2b6db97d8dc1 in ??? #8 0x2b6db97d8d14 in ??? #9 0x2b6db8df9da9 in ??? #10 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/common/mathlib.F:602 #11 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:1001 #12 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-z2723yunlobhfh36pl7ub56uki77rcuj/spack-src/src/lri_environment_methods.F:276 #13 0x2b6dbff58015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #14 0x2b6dbea584f8 in ??? #15 0x2b6dc06d6fbe in ??? #16 0xffffffffffffffff in ??? srun: error: nid001559: task 1: Aborted (core dumped) srun: launch/slurm: _step_signal: Terminating StepId=93329.2911 slurmstepd: error: *** STEP 93329.2911 ON nid001559 CANCELLED AT 2021-06-15T02:44:02 *** srun: error: nid001559: task 0: Terminated srun: Force Terminated StepId=93329.2911 EXIT CODE: 143 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-15_02-20-39/Fist/regtest-4/H2O-meta-combine.inp.out : MD| Potential energy : ref = 0.00104137484729 new = 0.107582161447E-02 relative error : 3.20190324e-02 > numerical tolerance = 3e-02 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx