[CP2K-user] [CP2K:17807] Memory Leak on CP2k 9.1

[Quentin Pessemesse]

Dear all, 
Our group is encountering a memory leak issue that makes running DFT-MD 
impossible with large systems (~100 atoms) on one of the clusters we have 
access to, even though the same calculations run correctly on other 
machines.
The cluster support sent me the following valgrind output and asked me to 
find suggestions on how to proceed. Does anyone have input on how to deal 
with such memory leaks ?
Best,
Quentin P.

==62== Invalid write of size 4 ==62== at 0x1EA9887: 
grid_ref_create_task_list (in 
/ccc/products2/cp2k-9.1/Rhel_8__x86_64/gcc--8.3.0__openmpi--4.0.1/plumed/bin/cp2k.psmp) 
==62== by 0x1E7A772: grid_create_task_list (in 
/ccc/products2/cp2k-9.1/Rhel_8__x86_64/gcc--8.3.0__openmpi--4.0.1/plumed/bin/cp2k.psmp) 
==62== by 0x1E790B3: __grid_api_MOD_grid_create_task_list (grid_api.F:938) 
==62== by 0x104AA67: __task_list_methods_MOD_generate_qs_task_list 
(task_list_methods.F:623) ==62== by 0xF58353: 
__qs_update_s_mstruct_MOD_qs_env_update_s_mstruct 
(qs_update_s_mstruct.F:187) ==62== by 0xCC03AB: 
__qs_energy_init_MOD_qs_energies_init (qs_energy_init.F:311) ==62== by 
0xCBF0A1: __qs_energy_MOD_qs_energies (qs_energy.F:84) ==62== by 0xCE087E: 
__qs_force_MOD_qs_forces (qs_force.F:212) ==62== by 0xCE4349: 
__qs_force_MOD_qs_calc_energy_force (qs_force.F:117) ==62== by 0x9AE2C0: 
__force_env_methods_MOD_force_env_calc_energy_force 
(force_env_methods.F:271) ==62== by 0x50CD0C: __md_run_MOD_qs_mol_dyn_low 
(md_run.F:372) ==62== by 0x50DCF2: __md_run_MOD_qs_mol_dyn (md_run.F:153) 
==62== Address 0x26d18670 is 16 bytes before a block of size 10 free'd 
==62== at 0x4C35FAC: free (vg_replace_malloc.c:538) ==62== by 0x2B73E68: 
__offload_api_MOD_offload_timeset (offload_api.F:137) ==62== by 0x2B60EDA: 
__timings_MOD_timeset_handler (timings.F:278) ==62== by 0x2BE2C6D: 
__message_passing_MOD_mp_waitany (message_passing.F:4597) ==62== by 
0x2963EA5: __realspace_grid_types_MOD_rs_pw_transfer_distributed 
(realspace_grid_types.F:1439) ==62== by 0x2966559: 
__realspace_grid_types_MOD_rs_pw_transfer (realspace_grid_types.F:711) 
==62== by 0xC9310B: __qs_collocate_density_MOD_calculate_rho_core 
(qs_collocate_density.F:966) ==62== by 0xF57698: 
__qs_update_s_mstruct_MOD_qs_env_update_s_mstruct 
(qs_update_s_mstruct.F:109) ==62== by 0xCC03AB: 
__qs_energy_init_MOD_qs_energies_init (qs_energy_init.F:311) ==62== by 
0xCBF0A1: __qs_energy_MOD_qs_energies (qs_energy.F:84) ==62== by 0xCE087E: 
__qs_force_MOD_qs_forces (qs_force.F:212) ==62== by 0xCE4349: 
__qs_force_MOD_qs_calc_energy_force (qs_force.F:117) ==62== Block was 
alloc'd at ==62== at 0x4C34DFF: malloc (vg_replace_malloc.c:307) ==62== by 
0x2F21116: _gfortrani_xmallocarray (memory.c:66) ==62== by 0x2F1C271: 
_gfortran_string_trim (string_intrinsics_inc.c:167) ==62== by 0x2B73E1C: 
__offload_api_MOD_offload_timeset (offload_api.F:137) ==62== by 0x2B60EDA: 
__timings_MOD_timeset_handler (timings.F:278) ==62== by 0x2BE2C6D: 
__message_passing_MOD_mp_waitany (message_passing.F:4597) ==62== by 
0x2963EA5: __realspace_grid_types_MOD_rs_pw_transfer_distributed 
(realspace_grid_types.F:1439) ==62== by 0x2966559: 
__realspace_grid_types_MOD_rs_pw_transfer (realspace_grid_types.F:711) 
==62== by 0xC9310B: __qs_collocate_density_MOD_calculate_rho_core 
(qs_collocate_density.F:966) ==62== by 0xF57698: 
__qs_update_s_mstruct_MOD_qs_env_update_s_mstruct 
(qs_update_s_mstruct.F:109) ==62== by 0xCC03AB: 
__qs_energy_init_MOD_qs_energies_init (qs_energy_init.F:311) ==62== by 
0xCBF0A1: __qs_energy_MOD_qs_energies (qs_energy.F:84) 

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