[CP2K-user] [CP2K:21987] CP2K on LUMI-G GPU
Aishwarya Sudhama
aishwarya.sudhama at kemi.uu.se
Thu Nov 27 15:44:37 UTC 2025
Dear CP2K community,
I am interested to run CP2K using GPU support on LUMI-G HPC.
I encounter a problem while running DFTMD, where the program terminates
after approximately 1000 MD steps. Even if I restart the simulation again,
ignoring this message, it crashes at another 1000 MD steps, indicating
there is some issue with memory processing.
The std error file complains as follows:
ERROR: "hipErrorOutOfMemory" at
/pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/../../offload/offload_runtime.h:379
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
ERROR: "hipErrorOutOfMemory" at
/pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/../../offload/offload_runtime.h:379
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
ERROR: "hipErrorOutOfMemory" at
/pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/../../offload/offload_runtime.h:379
Program received signal SIGABRT: Process abort signal.
.
.
.
.
continues with more error statements. I have attached the std error and
other files for reference.
I don't have much experience with running applications on GPUs. So any help
regarding this error will be highly appreciated.
Thanks,
Regards,
Aishwarya Sudhama
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Lmod is automatically replacing "craype-x86-rome" with "craype-x86-trento".
Lmod is automatically replacing "cpeGNU/24.03" with "PrgEnv-gnu/8.5.0".
Lmod is automatically replacing "cce/17.0.1" with "gcc-native/13.2".
Lmod is automatically replacing "PrgEnv-cray/8.5.0" with "cpeGNU/24.03".
CP2K 2025.1 (GPU version) loaded.
Note:
* This module was recompiled on 2025-08-05
Due to MODULEPATH changes, the following have been reloaded:
1) cray-libsci/24.03.0 2) cray-mpich/8.1.29
ERROR: "hipErrorOutOfMemory" at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/../../offload/offload_runtime.h:379
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
ERROR: "hipErrorOutOfMemory" at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/../../offload/offload_runtime.h:379
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
ERROR: "hipErrorOutOfMemory" at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/../../offload/offload_runtime.h:379
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
ERROR: "hipErrorOutOfMemory" at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/../../offload/offload_runtime.h:379
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
ERROR: "hipErrorOutOfMemory" at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/../../offload/offload_runtime.h:379
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
ERROR: "hipErrorOutOfMemory" at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/../../offload/offload_runtime.h:379
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
ERROR: "hipErrorOutOfMemory" at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/../../offload/offload_runtime.h:379
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
#0 0x15080b70c2e2 in ???
#1 0x15080b70b475 in ???
#2 0x1508468db90f in ???
#3 0x15080b34ed2b in ???
#4 0x15080b3503e4 in ???
#0 0x14a5f66bd2e2 in ???
#1 0x14a5f66bc475 in ???
#2 0x14a63188c90f in ???
#3 0x14a5f62ffd2b in ???
#4 0x14a5f63013e4 in ???
#0 0x14964d4c32e2 in ???
#1 0x14964d4c2475 in ???
#2 0x14968869290f in ???
#3 0x14964d105d2b in ???
#4 0x14964d1073e4 in ???
#0 0x14f0a0b902e2 in ???
#1 0x14f0a0b8f475 in ???
#2 0x14f0dbd5f90f in ???
#3 0x14f0a07d2d2b in ???
#4 0x14f0a07d43e4 in ???
#5 0x2881adb in _ZN12rocm_backend10gpu_vectorIdE6resizeEm
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:0
#5 0x2881adb in _ZN12rocm_backend10gpu_vectorIdE6resizeEm
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:0
#5 0x2881adb in _ZN12rocm_backend10gpu_vectorIdE6resizeEm
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:0
#5 0x2881adb in _ZN12rocm_backend10gpu_vectorIdE6resizeEm
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:0
#6 0x287d161 in _ZN12rocm_backend9grid_infoIdE10initializeEPKiS3_S3_S3_
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:310
#7 0x287d161 in _ZN12rocm_backend9grid_infoIdE6resizeEPKiS3_S3_S3_
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:196
#6 0x287d161 in _ZN12rocm_backend9grid_infoIdE10initializeEPKiS3_S3_S3_
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:310
#7 0x287d161 in _ZN12rocm_backend9grid_infoIdE6resizeEPKiS3_S3_S3_
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:196
#6 0x287d161 in _ZN12rocm_backend9grid_infoIdE10initializeEPKiS3_S3_S3_
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:310
#7 0x287d161 in _ZN12rocm_backend9grid_infoIdE6resizeEPKiS3_S3_S3_
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:196
#6 0x287d161 in _ZN12rocm_backend9grid_infoIdE10initializeEPKiS3_S3_S3_
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:310
#7 0x287d161 in _ZN12rocm_backend9grid_infoIdE6resizeEPKiS3_S3_S3_
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:196
#8 0x287d161 in grid_hip_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.cu:76
#8 0x287d161 in grid_hip_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.cu:76
#8 0x287d161 in grid_hip_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.cu:76
#8 0x287d161 in grid_hip_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.cu:76
#9 0x287ae1e in grid_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/grid_task_list.c:122
#9 0x287ae1e in grid_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/grid_task_list.c:122
#9 0x287ae1e in grid_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/grid_task_list.c:122
#9 0x287ae1e in grid_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/grid_task_list.c:122
#10 0x2878d9e in __grid_api_MOD_grid_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/grid_api.F:922
#10 0x2878d9e in __grid_api_MOD_grid_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/grid_api.F:922
#10 0x2878d9e in __grid_api_MOD_grid_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/grid_api.F:922
#10 0x2878d9e in __grid_api_MOD_grid_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/grid_api.F:922
#11 0xe872c9 in create_grid_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/task_list_methods.F:622
#11 0xe872c9 in create_grid_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/task_list_methods.F:622
#11 0xe872c9 in create_grid_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/task_list_methods.F:622
#11 0xe872c9 in create_grid_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/task_list_methods.F:622
#12 0xe872c9 in __task_list_methods_MOD_generate_qs_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/task_list_methods.F:351
#12 0xe872c9 in __task_list_methods_MOD_generate_qs_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/task_list_methods.F:351
#12 0xe872c9 in __task_list_methods_MOD_generate_qs_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/task_list_methods.F:351
#12 0xe872c9 in __task_list_methods_MOD_generate_qs_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/task_list_methods.F:351
#13 0xdc47d4 in qs_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_update_s_mstruct.F:186
#13 0xdc47d4 in qs_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_update_s_mstruct.F:186
#13 0xdc47d4 in qs_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_update_s_mstruct.F:186
#13 0xdc47d4 in qs_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_update_s_mstruct.F:186
#14 0xdc47d4 in __qs_update_s_mstruct_MOD_qs_env_update_s_mstruct
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_update_s_mstruct.F:130
#14 0xdc47d4 in __qs_update_s_mstruct_MOD_qs_env_update_s_mstruct
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_update_s_mstruct.F:130
#14 0xdc47d4 in __qs_update_s_mstruct_MOD_qs_env_update_s_mstruct
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_update_s_mstruct.F:130
#14 0xdc47d4 in __qs_update_s_mstruct_MOD_qs_env_update_s_mstruct
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_update_s_mstruct.F:130
#15 0x88cb9c in qs_energies_init_hamiltonians
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy_init.F:313
#15 0x88cb9c in qs_energies_init_hamiltonians
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy_init.F:313
#15 0x88cb9c in qs_energies_init_hamiltonians
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy_init.F:313
#15 0x88cb9c in qs_energies_init_hamiltonians
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy_init.F:313
#16 0x88d44e in __qs_energy_init_MOD_qs_energies_init
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy_init.F:111
#16 0x88d44e in __qs_energy_init_MOD_qs_energies_init
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy_init.F:111
#16 0x88d44e in __qs_energy_init_MOD_qs_energies_init
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy_init.F:111
#16 0x88d44e in __qs_energy_init_MOD_qs_energies_init
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy_init.F:111
#17 0x13f21ab in __qs_energy_MOD_qs_energies
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy.F:98
#17 0x13f21ab in __qs_energy_MOD_qs_energies
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy.F:98
#17 0x13f21ab in __qs_energy_MOD_qs_energies
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy.F:98
#17 0x13f21ab in __qs_energy_MOD_qs_energies
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy.F:98
#18 0x18e7286 in qs_forces
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_force.F:200
#18 0x18e7286 in qs_forces
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_force.F:200
#18 0x18e7286 in qs_forces
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_force.F:200
#18 0x18e7286 in qs_forces
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_force.F:200
#19 0x8e025a in __force_env_methods_MOD_force_env_calc_energy_force
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/force_env_methods.F:260
#19 0x8e025a in __force_env_methods_MOD_force_env_calc_energy_force
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/force_env_methods.F:260
#19 0x8e025a in __force_env_methods_MOD_force_env_calc_energy_force
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/force_env_methods.F:260
#19 0x8e025a in __force_env_methods_MOD_force_env_calc_energy_force
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/force_env_methods.F:260
#20 0x6dd41d in __integrator_MOD_nvt
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/integrator.F:1109
#20 0x6dd41d in __integrator_MOD_nvt
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/integrator.F:1109
#20 0x6dd41d in __integrator_MOD_nvt
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/integrator.F:1109
#20 0x6dd41d in __integrator_MOD_nvt
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/integrator.F:1109
#0 0x15391ed5a2e2 in ???
#1 0x15391ed59475 in ???
#2 0x153959f2990f in ???
#3 0x15391e99cd2b in ???
#4 0x15391e99e3e4 in ???
#0 0x1550278f82e2 in ???
#1 0x1550278f7475 in ???
#2 0x155062ac790f in ???
#3 0x15502753ad2b in ???
#4 0x15502753c3e4 in ???
#21 0x6d0f1a in __velocity_verlet_control_MOD_velocity_verlet
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/velocity_verlet_control.F:77
#21 0x6d0f1a in __velocity_verlet_control_MOD_velocity_verlet
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/velocity_verlet_control.F:77
#21 0x6d0f1a in __velocity_verlet_control_MOD_velocity_verlet
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/velocity_verlet_control.F:77
#21 0x6d0f1a in __velocity_verlet_control_MOD_velocity_verlet
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/velocity_verlet_control.F:77
#22 0x612f35 in qs_mol_dyn_low
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/md_run.F:480
#22 0x612f35 in qs_mol_dyn_low
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/md_run.F:480
#22 0x612f35 in qs_mol_dyn_low
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/md_run.F:480
#22 0x612f35 in qs_mol_dyn_low
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/md_run.F:480
#23 0x614201 in __md_run_MOD_qs_mol_dyn
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/md_run.F:149
#23 0x614201 in __md_run_MOD_qs_mol_dyn
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/md_run.F:149
#23 0x614201 in __md_run_MOD_qs_mol_dyn
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/md_run.F:149
#23 0x614201 in __md_run_MOD_qs_mol_dyn
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/md_run.F:149
#24 0x424f82 in cp2k_run
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k_runs.F:367
#24 0x424f82 in cp2k_run
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k_runs.F:367
#24 0x424f82 in cp2k_run
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k_runs.F:367
#24 0x424f82 in cp2k_run
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k_runs.F:367
#25 0x429ff1 in __cp2k_runs_MOD_run_input
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k_runs.F:935
#25 0x429ff1 in __cp2k_runs_MOD_run_input
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k_runs.F:935
#25 0x429ff1 in __cp2k_runs_MOD_run_input
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k_runs.F:935
#25 0x429ff1 in __cp2k_runs_MOD_run_input
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k_runs.F:935
#26 0x412dd9 in cp2k
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k.F:379
#26 0x412dd9 in cp2k
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k.F:379
#26 0x412dd9 in cp2k
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k.F:379
#26 0x412dd9 in cp2k
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k.F:379
#27 0x41102c in main
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k.F:44
#27 0x41102c in main
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k.F:44
#27 0x41102c in main
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k.F:44
#27 0x41102c in main
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k.F:44
#5 0x2881adb in _ZN12rocm_backend10gpu_vectorIdE6resizeEm
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:0
#5 0x2881adb in _ZN12rocm_backend10gpu_vectorIdE6resizeEm
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:0
#6 0x287d161 in _ZN12rocm_backend9grid_infoIdE10initializeEPKiS3_S3_S3_
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:310
#7 0x287d161 in _ZN12rocm_backend9grid_infoIdE6resizeEPKiS3_S3_S3_
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:196
#6 0x287d161 in _ZN12rocm_backend9grid_infoIdE10initializeEPKiS3_S3_S3_
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:310
#7 0x287d161 in _ZN12rocm_backend9grid_infoIdE6resizeEPKiS3_S3_S3_
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:196
#8 0x287d161 in grid_hip_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.cu:76
#8 0x287d161 in grid_hip_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.cu:76
#9 0x287ae1e in grid_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/grid_task_list.c:122
#9 0x287ae1e in grid_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/grid_task_list.c:122
#10 0x2878d9e in __grid_api_MOD_grid_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/grid_api.F:922
#10 0x2878d9e in __grid_api_MOD_grid_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/grid_api.F:922
#11 0xe872c9 in create_grid_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/task_list_methods.F:622
#11 0xe872c9 in create_grid_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/task_list_methods.F:622
#12 0xe872c9 in __task_list_methods_MOD_generate_qs_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/task_list_methods.F:351
#12 0xe872c9 in __task_list_methods_MOD_generate_qs_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/task_list_methods.F:351
#13 0xdc47d4 in qs_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_update_s_mstruct.F:186
#13 0xdc47d4 in qs_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_update_s_mstruct.F:186
#14 0xdc47d4 in __qs_update_s_mstruct_MOD_qs_env_update_s_mstruct
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_update_s_mstruct.F:130
#14 0xdc47d4 in __qs_update_s_mstruct_MOD_qs_env_update_s_mstruct
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_update_s_mstruct.F:130
#15 0x88cb9c in qs_energies_init_hamiltonians
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy_init.F:313
#15 0x88cb9c in qs_energies_init_hamiltonians
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy_init.F:313
#16 0x88d44e in __qs_energy_init_MOD_qs_energies_init
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy_init.F:111
#16 0x88d44e in __qs_energy_init_MOD_qs_energies_init
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy_init.F:111
#17 0x13f21ab in __qs_energy_MOD_qs_energies
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy.F:98
#17 0x13f21ab in __qs_energy_MOD_qs_energies
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy.F:98
#0 0x14f9ac5462e2 in ???
#1 0x14f9ac545475 in ???
#2 0x14f9e771590f in ???
#3 0x14f9ac188d2b in ???
#4 0x14f9ac18a3e4 in ???
#18 0x18e7286 in qs_forces
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_force.F:200
#18 0x18e7286 in qs_forces
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_force.F:200
#19 0x8e025a in __force_env_methods_MOD_force_env_calc_energy_force
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/force_env_methods.F:260
#19 0x8e025a in __force_env_methods_MOD_force_env_calc_energy_force
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/force_env_methods.F:260
#20 0x6dd41d in __integrator_MOD_nvt
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/integrator.F:1109
#20 0x6dd41d in __integrator_MOD_nvt
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/integrator.F:1109
#21 0x6d0f1a in __velocity_verlet_control_MOD_velocity_verlet
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/velocity_verlet_control.F:77
#21 0x6d0f1a in __velocity_verlet_control_MOD_velocity_verlet
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/velocity_verlet_control.F:77
#22 0x612f35 in qs_mol_dyn_low
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/md_run.F:480
#22 0x612f35 in qs_mol_dyn_low
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/md_run.F:480
#23 0x614201 in __md_run_MOD_qs_mol_dyn
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/md_run.F:149
#23 0x614201 in __md_run_MOD_qs_mol_dyn
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/motion/md_run.F:149
#24 0x424f82 in cp2k_run
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k_runs.F:367
#24 0x424f82 in cp2k_run
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k_runs.F:367
#25 0x429ff1 in __cp2k_runs_MOD_run_input
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k_runs.F:935
#25 0x429ff1 in __cp2k_runs_MOD_run_input
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k_runs.F:935
#26 0x412dd9 in cp2k
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k.F:379
#27 0x41102c in main
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k.F:44
#26 0x412dd9 in cp2k
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k.F:379
#27 0x41102c in main
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/start/cp2k.F:44
#5 0x2881adb in _ZN12rocm_backend10gpu_vectorIdE6resizeEm
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:0
#6 0x287d161 in _ZN12rocm_backend9grid_infoIdE10initializeEPKiS3_S3_S3_
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:310
#7 0x287d161 in _ZN12rocm_backend9grid_infoIdE6resizeEPKiS3_S3_S3_
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.h:196
#8 0x287d161 in grid_hip_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/hip/grid_hip_context.cu:76
#9 0x287ae1e in grid_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/grid_task_list.c:122
#10 0x2878d9e in __grid_api_MOD_grid_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/grid/grid_api.F:922
#11 0xe872c9 in create_grid_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/task_list_methods.F:622
#12 0xe872c9 in __task_list_methods_MOD_generate_qs_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/task_list_methods.F:351
#13 0xdc47d4 in qs_create_task_list
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_update_s_mstruct.F:186
#14 0xdc47d4 in __qs_update_s_mstruct_MOD_qs_env_update_s_mstruct
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_update_s_mstruct.F:130
#15 0x88cb9c in qs_energies_init_hamiltonians
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy_init.F:313
#16 0x88d44e in __qs_energy_init_MOD_qs_energies_init
at /pfs/lustrep4/projappl/project_462000007/rkronber/cp2k-2025.1/src/qs_energy_init.F:111
srun: error: nid005464: tasks 9,14-15: Aborted
srun: Terminating StepId=14400104.0
slurmstepd: error: *** STEP 14400104.0 ON nid005463 CANCELLED AT 2025-11-06T23:47:15 ***
srun: error: nid005465: tasks 19,22: Aborted
srun: error: nid005464: tasks 8,10-11,13: Terminated
srun: error: nid005465: tasks 16-18,20-21,23: Terminated
srun: error: nid005463: tasks 0-7: Terminated
srun: error: nid005466: tasks 24-31: Terminated
srun: error: nid005464: task 12: Aborted (core dumped)
srun: Force Terminated StepId=14400104.0
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