xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-17_10-35-38/QS/regtest-lrigpw-2/2H2O_dpa_1.inp.out Backtrace for this error: libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/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: #0 0x2aef2d9d959f in ??? #1 0x2aef2d9d9520 in ??? #2 0x2aef2d9dab00 in ??? #0 0x2b9d2220859f in ??? #1 0x2b9d22208520 in ??? #2 0x2b9d22209b00 in ??? #3 0x2aef26985748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #3 0x2b9d1b1b4748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2aef26985d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #4 0x2b9d1b1b4d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2aef26beaa5e in FLA_Trinv_un at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/inv/tri/front/flamec/FLA_Trinv_un.c:87 #5 0x2b9d1b1ac4aa in FLA_Blocksize_extract at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Blocksize.c:125 #6 0x2b9d1b1ac5ff in FLA_Determine_blocksize at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Blocksize.c:249 #7 0x2b9d1b423822 in FLA_Trinv_un_blk_var3 at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/inv/tri/un/flamec/FLA_Trinv_un_blk_var3.c:26 #6 0x2aef261bf2dd in dpotri_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potri.c:77 #8 0x2b9d1a9ee2dd in dpotri_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potri.c:77 #9 0x237c865 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:609 #7 0x237c865 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:609 #10 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #12 0x2b9d21b446d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:112 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #10 0x2aef2d3156d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy.F:83 #13 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #20 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #22 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #23 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 #18 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #20 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #21 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 srun: error: nid001008: task 0: Aborted srun: launch/slurm: _step_signal: Terminating StepId=95089.847 slurmstepd: error: *** STEP 95089.847 ON nid001008 CANCELLED AT 2021-06-17T10:43:29 *** srun: error: nid001008: 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-2021-06-17_10-35-38/QS/regtest-lrigpw-2/2H2O_dpa_2.inp.out libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/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 0x2b3e1ab7659f in ??? #1 0x2b3e1ab76520 in ??? #2 0x2b3e1ab77b00 in ??? #3 0x2b3e13b22748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2b3e13b22d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2b3e13b1a4aa in FLA_Blocksize_extract at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Blocksize.c:125 #6 0x2b3e13b1a5ff in FLA_Determine_blocksize at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Blocksize.c:249 #7 0x2b3e13d3a322 in FLA_Chol_u_blk_var3 at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/u/flamec/FLA_Chol_u_blk_var3.c:28 #8 0x2b3e1335c869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #0 0x2af53eca159f in ??? #1 0x2af53eca1520 in ??? #2 0x2af53eca2b00 in ??? #3 0x2af537c4d748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #9 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #4 0x2af537c4dd72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2af537c23011 in FLA_Herk_check at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/check/blas/3/FLA_Herk_check.c:27 #6 0x2af537c91f1c in FLA_Herk_external at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/wrappers/blas/3/external/FLA_Herk_external.c:25 #7 0x2af537e655dc in FLA_Chol_u_blk_var3 at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/u/flamec/FLA_Chol_u_blk_var3.c:52 #8 0x2af537487869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #9 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #10 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #12 0x2b3e1a4b26d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:112 #10 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #15 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy_init.F:109 #12 0x2af53e5dd6d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:112 #17 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy.F:83 #15 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #20 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #22 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #23 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 #20 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #22 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #23 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 srun: error: nid001008: tasks 0-1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=95089.861 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-17_10-35-38/QS/regtest-lrigpw-2/2H2O_dpa_3.inp.out 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-x3qa2polthampaewf7tzgr5owacon7y4/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-x3qa2polthampaewf7tzgr5owacon7y4/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 0x2b4c0994959f in ??? #1 0x2b4c09949520 in ??? #2 0x2b4c0994ab00 in ??? #0 0x2b7f5aff059f in ??? #1 0x2b7f5aff0520 in ??? #2 0x2b7f5aff1b00 in ??? #3 0x2b7f53f9c748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #3 0x2b4c028f5748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2b4c028f5d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #4 0x2b7f53f9cd72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2b7f541ab40e in FLA_Chol_u at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c:69 #5 0x2b4c02b0440e in FLA_Chol_u at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c:69 #6 0x2b4c02b0d484 in FLA_Chol_u_blk_var3 at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/u/flamec/FLA_Chol_u_blk_var3.c:39 #6 0x2b7f537d6869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #7 0x2b4c0212f869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #8 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #9 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:1001 #10 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #10 0x2b7f5a92c6d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:112 #11 0x2b4c0928d015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #12 0x2b4c07d8d4f8 in ??? #13 0x2b4c09a0bfbe in ??? #14 0xffffffffffffffff in ??? #13 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #18 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #20 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #21 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 srun: error: nid001008: tasks 0-1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=95089.869 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-17_10-35-38/QS/regtest-lrigpw-2/2H2O_dpa_4.inp.out libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/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: libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/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 0x2b3b0045859f in ??? #1 0x2b3b00458520 in ??? #2 0x2b3b00459b00 in ??? #3 0x2b3af9404748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2b3af9404d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2b3af961c5dc in FLA_Chol_u_blk_var3 at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/u/flamec/FLA_Chol_u_blk_var3.c:52 #6 0x2b3af8c3e869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #10 0x2b3affd946d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #18 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #20 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #21 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 #0 0x2b774b17959f in ??? #1 0x2b774b179520 in ??? #2 0x2b774b17ab00 in ??? #3 0x2b7744125748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2b7744125d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2b774433d5dc in FLA_Chol_u_blk_var3 at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/u/flamec/FLA_Chol_u_blk_var3.c:52 #6 0x2b774395f869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #10 0x2b774aab56d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #18 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #20 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #21 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 srun: error: nid001008: tasks 0-1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=95089.877 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-17_10-35-38/QS/regtest-lrigpw-2/2H2O_dpa_5.inp.out 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-x3qa2polthampaewf7tzgr5owacon7y4/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-x3qa2polthampaewf7tzgr5owacon7y4/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 0x2b61f592d59f in ??? #1 0x2b61f592d520 in ??? #2 0x2b61f592eb00 in ??? #0 0x2ae0269e459f in ??? #1 0x2ae0269e4520 in ??? #2 0x2ae0269e5b00 in ??? #3 0x2b61ee8d9748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #3 0x2ae01f990748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2b61ee8d9d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2b61eeaf15dc in FLA_Chol_u_blk_var3 at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/u/flamec/FLA_Chol_u_blk_var3.c:52 #6 0x2b61eeaf1484 in FLA_Chol_u_blk_var3 at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/u/flamec/FLA_Chol_u_blk_var3.c:39 #4 0x2ae01f990d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2ae01fb9f40e in FLA_Chol_u at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c:69 #7 0x2b61ee113869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #6 0x2ae01f1ca869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #8 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #9 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:1001 #10 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #11 0x2b61f52696d1 in GOMP_parallel at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/parallel.c:171 #12 0x13365fc in __lri_environment_methods_MOD_calculate_lri_integrals at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:185 #13 0x1336ec1 in __lri_environment_methods_MOD_build_lri_matrices at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:112 #10 0x2ae026328015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #11 0x2ae024e284f8 in ??? #12 0x2ae026aa6fbe in ??? #13 0xffffffffffffffff in ??? #14 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy_init.F:329 #15 0xcb36f2 in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy_init.F:109 #16 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy.F:83 #17 0x122ba1f in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_force.F:117 #18 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #19 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:352 #20 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #21 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #22 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 srun: error: nid001008: tasks 0-1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=95089.886 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-17_10-35-38/QS/regtest-lrigpw-2/2H2O_dpa_6.inp.out -------------------------------------------------------- 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-x3qa2polthampaewf7tzgr5owacon7y4/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-x3qa2polthampaewf7tzgr5owacon7y4/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 0x2b8ad4c4559f in ??? #1 0x2b8ad4c45520 in ??? #2 0x2b8ad4c46b00 in ??? #3 0x2b8acdbf1748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2b8acdbf1d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2b8acdbc6d2d in FLA_Herk_internal_check at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/check/blas/3/FLA_Herk_internal_check.c:19 #6 0x2b8acdd13c91 in FLA_Herk_internal at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/blas/3/herk/front/flamec/FLA_Herk_internal.c:21 #7 0x2b8acde095dc in FLA_Chol_u_blk_var3 at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/u/flamec/FLA_Chol_u_blk_var3.c:52 #8 0x2b8acd42b869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #9 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #10 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #12 0x2b8ad45816d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #20 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #22 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #23 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 #0 0x2ba4c675959f in ??? #1 0x2ba4c6759520 in ??? #2 0x2ba4c675ab00 in ??? #3 0x2ba4bf705748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2ba4bf705d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2ba4bf6db011 in FLA_Herk_check at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/check/blas/3/FLA_Herk_check.c:27 #6 0x2ba4bf749f1c in FLA_Herk_external at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/wrappers/blas/3/external/FLA_Herk_external.c:25 #7 0x2ba4bf91d5dc in FLA_Chol_u_blk_var3 at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/u/flamec/FLA_Chol_u_blk_var3.c:52 #8 0x2ba4bef3f869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #9 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #10 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #12 0x2ba4c609d015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #13 0x2ba4c4b9d4f8 in ??? #14 0x2ba4c681bfbe in ??? #15 0xffffffffffffffff in ??? srun: error: nid001008: tasks 0-1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=95089.894 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-17_10-35-38/QS/regtest-lrigpw/H2O_lri_stress.inp.out 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-x3qa2polthampaewf7tzgr5owacon7y4/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-x3qa2polthampaewf7tzgr5owacon7y4/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 0x2acdadc9e59f in ??? #1 0x2acdadc9e520 in ??? #2 0x2acdadc9fb00 in ??? #0 0x2af84c64859f in ??? #1 0x2af84c648520 in ??? #2 0x2af84c649b00 in ??? #3 0x2acda6c4a748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #3 0x2af8455f4748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2af8455f4d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2af84580340e in FLA_Chol_u at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c:69 #4 0x2acda6c4ad72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2acda6e5940e in FLA_Chol_u at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c:69 #6 0x2af844e2e869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #6 0x2acda6484869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #10 0x2af84bf846d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:112 #10 0x2acdad5e2015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #11 0x2acdac0e24f8 in ??? #12 0x2acdadd60fbe in ??? #13 0xffffffffffffffff in ??? #13 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy.F:83 #16 0x1227d74 in qs_forces at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #19 0x57fd17 in cp_eval_at_ at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/motion/cell_opt.F:88 #23 0x431f7e in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #25 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #26 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 srun: error: nid001026: task 1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=95089.1300 slurmstepd: error: *** STEP 95089.1300 ON nid001026 CANCELLED AT 2021-06-17T10:46:54 *** srun: error: nid001026: 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-2021-06-17_10-35-38/QS/regtest-lrigpw/H2O_lri_inv_autoselect.inp.out -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF libflame: /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/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-x3qa2polthampaewf7tzgr5owacon7y4/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 0x2b863613159f in ??? #1 0x2b8636131520 in ??? #2 0x2b8636132b00 in ??? #3 0x2b862f0dd748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2b862f0ddd72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2b862f2ec40e in FLA_Chol_u at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c:69 #6 0x2b862e917869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #7 0x133106b in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #9 0x2b8635a6d6d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #0 0x2adcbbad759f in ??? #1 0x2adcbbad7520 in ??? #2 0x2adcbbad8b00 in ??? #3 0x2adcb4a83748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2adcb4a83d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2adcb4c9240e in FLA_Chol_u at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c:69 #6 0x2adcb42bd869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #17 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #19 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #20 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 #7 0x133106b in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #9 0x2adcbb4136d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #17 0x432542 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #19 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #20 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 srun: error: nid001026: tasks 0-1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=95089.1305 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-17_10-35-38/QS/regtest-lrigpw/H2O_lri_shg.inp.out Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x2aaeb221559f in ??? #1 0x2aaeb2215520 in ??? #2 0x2aaeb2216b00 in ??? #3 0x2aaeab1c1748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2aaeab1c1d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2aaeab3d040e in FLA_Chol_u at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c:69 #6 0x2aaeaa9fb869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #10 0x2aaeb1b516d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy.F:83 #16 0x1227d74 in qs_forces at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #19 0x4c16d9 in qs_mol_dyn_low at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/motion/md_run.F:372 #20 0x4c26be in __md_run_MOD_qs_mol_dyn at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/motion/md_run.F:153 #21 0x430a2e in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:385 #22 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #23 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #24 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 #0 0x2b1a5956759f in ??? #1 0x2b1a59567520 in ??? #2 0x2b1a59568b00 in ??? #3 0x2b1a52513748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2b1a52513d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2b1a5272240e in FLA_Chol_u at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c:69 #6 0x2b1a51d4d869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #10 0x2b1a58ea36d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy.F:83 #16 0x1227d74 in qs_forces at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #19 0x4c16d9 in qs_mol_dyn_low at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/motion/md_run.F:372 #20 0x4c26be in __md_run_MOD_qs_mol_dyn at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/motion/md_run.F:153 #21 0x430a2e in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:385 #22 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #23 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #24 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 srun: error: nid001026: tasks 0-1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=95089.1309 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-17_10-35-38/QS/regtest-lrigpw/H2O_lri_ppl.inp.out 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-x3qa2polthampaewf7tzgr5owacon7y4/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 0x2b31174ca59f in ??? #1 0x2b31174ca520 in ??? #2 0x2b31174cbb00 in ??? #3 0x2b3110476748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2b3110476d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2b31106dba5e in FLA_Trinv_un at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/inv/tri/front/flamec/FLA_Trinv_un.c:87 #6 0x2b31106e5ba3 in FLA_Trinv_un_blk_var3 at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/inv/tri/un/flamec/FLA_Trinv_un_blk_var3.c:52 #7 0x2b310fcb02dd in dpotri_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potri.c:77 #8 0x237c865 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:609 #9 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:1001 #10 0x13328bc in __lri_environment_methods_MOD_calculate_lri_integrals._omp_fn.0 at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #11 0x2b3116e066d1 in GOMP_parallel at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/parallel.c:171 #12 0x13365fc in __lri_environment_methods_MOD_calculate_lri_integrals at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:185 #13 0x1336ec1 in __lri_environment_methods_MOD_build_lri_matrices at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:112 #14 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy_init.F:329 #15 0xcb36f2 in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy_init.F:109 #16 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy.F:83 #17 0x1227d74 in qs_forces at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_force.F:209 #18 0x122b8a2 in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_force.F:114 #19 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #20 0x431af7 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:354 #21 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #22 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #23 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 srun: error: nid001026: task 1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=95089.1324 slurmstepd: error: *** STEP 95089.1324 ON nid001026 CANCELLED AT 2021-06-17T10:47:04 *** srun: error: nid001026: task 0: Terminated srun: Force Terminated StepId=95089.1324 EXIT CODE: 143 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-17_10-35-38/QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp.out 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-x3qa2polthampaewf7tzgr5owacon7y4/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-x3qa2polthampaewf7tzgr5owacon7y4/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 0x2b9fd25e359f in ??? #1 0x2b9fd25e3520 in ??? #2 0x2b9fd25e4b00 in ??? #3 0x2b9fcb58f748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2b9fcb58fd72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2b9fcb79e40e in FLA_Chol_u at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c:69 #6 0x2b9fcadc9869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #0 0x2b4d5d1a559f in ??? #1 0x2b4d5d1a5520 in ??? #2 0x2b4d5d1a6b00 in ??? #3 0x2b4d56151748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2b4d56151d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2b4d5636040e in FLA_Chol_u at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c:69 #6 0x2b4d5598b869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #10 0x2b9fd1f1f6d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy_init.F:109 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #10 0x2b4d5cae9015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #11 0x2b4d5b5e94f8 in ??? #12 0x2b4d5d267fbe in ??? #13 0xffffffffffffffff in ??? #15 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy.F:83 #16 0x1227d74 in qs_forces at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_force.F:114 #18 0x994f9e in __qmmm_force_MOD_qmmm_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qmmm_force.F:170 #19 0x829864 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:286 #20 0x431af7 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:354 #21 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #22 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #23 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 srun: error: nid001026: task 1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=95089.1330 slurmstepd: error: *** STEP 95089.1330 ON nid001026 CANCELLED AT 2021-06-17T10:47:05 *** srun: error: nid001026: 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-2021-06-17_10-35-38/QS/regtest-polar/h2o_LRraman_LRI.inp.out 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-x3qa2polthampaewf7tzgr5owacon7y4/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 0x2b055357559f in ??? #1 0x2b0553575520 in ??? #2 0x2b0553576b00 in ??? #3 0x2b054c521748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2b054c521d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2b054c4f7011 in FLA_Herk_check at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/check/blas/3/FLA_Herk_check.c:27 #6 0x2b054c565f1c in FLA_Herk_external at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/wrappers/blas/3/external/FLA_Herk_external.c:25 #7 0x2b054c7395dc in FLA_Chol_u_blk_var3 at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/u/flamec/FLA_Chol_u_blk_var3.c:52 #8 0x2b054c739484 in FLA_Chol_u_blk_var3 at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/u/flamec/FLA_Chol_u_blk_var3.c:39 #9 0x2b054bd5b869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #10 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #11 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #13 0x2b0552eb16d1 in GOMP_parallel at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/parallel.c:171 #14 0x13365fc in __lri_environment_methods_MOD_calculate_lri_integrals at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:185 #15 0x1336ec1 in __lri_environment_methods_MOD_build_lri_matrices at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:112 #16 0xcb331d in qs_energies_init_hamiltonians at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy_init.F:329 #17 0xcb36f2 in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy_init.F:109 #18 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy.F:83 #19 0x122ba1f in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_force.F:117 #20 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #21 0x431bc3 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:393 #22 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #23 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #24 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 srun: error: nid001027: task 1: Aborted (core dumped) srun: launch/slurm: _step_signal: Terminating StepId=95089.1514 slurmstepd: error: *** STEP 95089.1514 ON nid001027 CANCELLED AT 2021-06-17T10:48:42 *** srun: error: nid001027: task 0: Terminated srun: Force Terminated StepId=95089.1514 EXIT CODE: 143 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-17_10-35-38/QS/regtest-kg/H2_H2O-lri.inp.out 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-x3qa2polthampaewf7tzgr5owacon7y4/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-x3qa2polthampaewf7tzgr5owacon7y4/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 0x2b9078a0359f in ??? #1 0x2b9078a03520 in ??? #2 0x2b9078a04b00 in ??? #3 0x2b90719af748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2b90719afd72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2b9071bbe40e in FLA_Chol_u at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c:69 #6 0x2b90711e9869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #0 0x2b0fdddca59f in ??? #1 0x2b0fdddca520 in ??? #2 0x2b0fdddcbb00 in ??? #3 0x2b0fd6d76748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #10 0x2b9078347015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #11 0x2b9076e474f8 in ??? #12 0x2b9078ac5fbe in ??? #13 0xffffffffffffffff in ??? #4 0x2b0fd6d76d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2b0fd6f8540e in FLA_Chol_u at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/front/flamec/FLA_Chol_u.c:69 #6 0x2b0fd65b0869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #7 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #10 0x2b0fdd7066d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy.F:83 #16 0x1227d74 in qs_forces at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #19 0x431af7 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #21 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #22 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 srun: error: nid001026: task 0: Aborted srun: launch/slurm: _step_signal: Terminating StepId=95089.2312 slurmstepd: error: *** STEP 95089.2312 ON nid001026 CANCELLED AT 2021-06-17T10:54:49 *** srun: error: nid001026: 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-2021-06-17_10-35-38/QS/regtest-kg/H2_H2O-kglri.inp.out 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-x3qa2polthampaewf7tzgr5owacon7y4/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-x3qa2polthampaewf7tzgr5owacon7y4/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 0x2aca77f5259f in ??? #1 0x2aca77f52520 in ??? #2 0x2aca77f53b00 in ??? #3 0x2aca70efe748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2aca70efed72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2aca71163a5e in FLA_Trinv_un at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/inv/tri/front/flamec/FLA_Trinv_un.c:87 #6 0x2aca707382dd in dpotri_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potri.c:77 #7 0x237c865 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:609 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #10 0x2aca7788e6d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:185 #12 0xcb3d9d in qs_energies_init_kg at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy_init.F:220 #13 0xcb3d9d in __qs_energy_init_MOD_qs_energies_init at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy_init.F:105 #0 0x2abfa06dc59f in ??? #1 0x2abfa06dc520 in ??? #2 0x2abfa06ddb00 in ??? #3 0x2abf99688748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #14 0xc9b38e in __qs_energy_MOD_qs_energies at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy.F:83 #4 0x2abf99688d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2abf998eda5e in FLA_Trinv_un at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/inv/tri/front/flamec/FLA_Trinv_un.c:87 #6 0x2abf98ec22dd in dpotri_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potri.c:77 #7 0x237c865 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:609 #15 0x1227d74 in qs_forces at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_force.F:209 #16 0x122b8a2 in __qs_force_MOD_qs_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_force.F:114 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #17 0x829804 in __force_env_methods_MOD_force_env_calc_energy_force at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #10 0x2abfa0020015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #11 0x2abf9eb204f8 in ??? #12 0x2abfa079efbe in ??? #13 0xffffffffffffffff in ??? #18 0x431af7 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:354 #19 0x434c0f in __cp2k_runs_MOD_run_input at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #20 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #21 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 srun: error: nid001026: tasks 0-1: Aborted srun: launch/slurm: _step_signal: Terminating StepId=95089.2316 EXIT CODE: 134 MEANING: RUNTIME FAIL xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /scratch/e1000/timuel/cp2k_regtesting/TEST-spack-cp2k-master-gcc-10-smm_libxsmm-aocl-psmp-2021-06-17_10-35-38/QS/regtest-kp-2/cc2_lri.inp.out 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-x3qa2polthampaewf7tzgr5owacon7y4/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-x3qa2polthampaewf7tzgr5owacon7y4/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 0x2acec24af59f in ??? #1 0x2acec24af520 in ??? #2 0x2acec24b0b00 in ??? #3 0x2acebb45b748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2acebb45bd72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2acebb431011 in FLA_Herk_check at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/check/blas/3/FLA_Herk_check.c:27 #6 0x2acebb49ff1c in FLA_Herk_external at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/wrappers/blas/3/external/FLA_Herk_external.c:25 #7 0x2acebb6735dc in FLA_Chol_u_blk_var3 at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/u/flamec/FLA_Chol_u_blk_var3.c:52 #8 0x2acebb673484 in FLA_Chol_u_blk_var3 at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/dec/chol/u/flamec/FLA_Chol_u_blk_var3.c:39 #9 0x2acebac95869 in dpotrf_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potrf.c:81 #10 0x237cc99 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:602 #11 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #13 0x2acec1df3015 in gomp_thread_start at ../../../cray-gcc-10.2.0-202007302223.f679c32a909ac/libgomp/team.c:123 #14 0x2acec08f34f8 in ??? #15 0x2acec2571fbe in ??? #16 0xffffffffffffffff in ??? #0 0x2b165025a59f in ??? #1 0x2b165025a520 in ??? #2 0x2b165025bb00 in ??? #3 0x2b1649206748 in FLA_Abort at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Error.c:252 #4 0x2b1649206d72 in FLA_Check_error_code_helper at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/base/flamec/main/FLA_Check.c:56 #5 0x2b16494759df in FLA_Trinv_un_blk_var3 at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/lapack/inv/tri/un/flamec/FLA_Trinv_un_blk_var3.c:37 #6 0x2b1648a402dd in dpotri_ at /scratch/e1000/timuel/spack-stage/spack-stage-amdlibflame-3.0-x3qa2polthampaewf7tzgr5owacon7y4/spack-src/src/map/lapack2flamec/FLA_potri.c:77 #7 0x237c865 in __mathlib_MOD_invmat_symm at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/common/mathlib.F:609 #8 0x13328bc in inverse_lri_overlap at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/lri_environment_methods.F:276 #10 0x2b164fb966d1 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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/qs_energy.F:83 #16 0x1227d74 in qs_forces at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/force_env_methods.F:271 #19 0x431af7 in cp2k_run at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/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-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k_runs.F:990 #21 0x413407 in cp2k at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:357 #22 0x410d9c in main at /scratch/e1000/timuel/spack-stage/spack-stage-cp2k-master-nvxbpuep5hip7kufydjcbjdxmm3xpr2r/spack-src/src/start/cp2k.F:44 srun: error: nid001027: task 0: Aborted srun: launch/slurm: _step_signal: Terminating StepId=95089.2620 slurmstepd: error: *** STEP 95089.2620 ON nid001027 CANCELLED AT 2021-06-17T10:56:34 *** srun: error: nid001027: 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-2021-06-17_10-35-38/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