[CP2K-user] [CP2K:21391] SEGMENTATION FAULT during Molecular Dynamics

['Akanksha' via cp2k]

Hello CP2K community,

I am trying to run a molecular dynamics calculation on CP2K (version: 
2024.2). My reaction system has one trans-stilbene and one 2-bromophenol in 
an explicit DMF (89 molecules) environment in a 30*20*20 box.
I receive the following error when I try to run this calculation using 
cp2k.ssmp or cp2k.psmp -np 4:
*********************

























*Program received signal SIGSEGV: Segmentation fault - invalid memory 
reference.Backtrace for this error:#0  0x7fc2efbd35af in ???#1 
 0x7fc2efc2c949 in ???#2  0x15cf3d1 in 
__topology_connectivity_util_MOD_topology_connectivity_pack        at 
/common/software/install/manual/cp2k/2024.2-ompi-4.1.5/src/topology_connectivity_util.F:204#3 
 0x15b1f6c in __topology_MOD_topology_control        at 
/common/software/install/manual/cp2k/2024.2-ompi-4.1.5/src/topology.F:211#4 
 0xad4531 in __cp_subsys_methods_MOD_cp_subsys_create        at 
/common/software/install/manual/cp2k/2024.2-ompi-4.1.5/src/cp_subsys_methods.F:161#5 
 0x1a4eb3d in __fist_environment_MOD_fist_init        at 
/common/software/install/manual/cp2k/2024.2-ompi-4.1.5/src/fist_environment.F:168#6 
 0xb1b010 in __fist_main_MOD_fist_create_force_env        at 
/common/software/install/manual/cp2k/2024.2-ompi-4.1.5/src/fist_main.F:98#7 
 0xb140e2 in __f77_interface_MOD_create_force_env        at 
/common/software/install/manual/cp2k/2024.2-ompi-4.1.5/src/f77_interface.F:802#8 
 0x472895 in cp2k_run        at 
/common/software/install/manual/cp2k/2024.2-ompi-4.1.5/src/start/cp2k_runs.F:313#9 
 0x47748e in __cp2k_runs_MOD_run_input        at 
/common/software/install/manual/cp2k/2024.2-ompi-4.1.5/src/start/cp2k_runs.F:968#10 
 0x47121d in cp2k        at 
/common/software/install/manual/cp2k/2024.2-ompi-4.1.5/src/start/cp2k.F:379#11 
 0x412a7c in main        at 
/common/software/install/manual/cp2k/2024.2-ompi-4.1.5/src/start/cp2k.F:44Segmentation 
fault*
*******************************


My input file is given below, and the necessary files are attached to the 
email:
**************************
&GLOBAL
   PROJECT_NAME "tb-2brphoh-in-DMF-FFMD-equi-NPT-300K"
   RUN_TYPE MD
 &END GLOBAL
 &MOTION
   &MD
     ENSEMBLE NPT_I
     STEPS 200000
     TIMESTEP [fs] 0.5
     TEMPERATURE [K] 300
     &BAROSTAT
       PRESSURE [bar] 1.0
     &END BAROSTAT
     &THERMOSTAT
       TYPE NOSE
       REGION GLOBAL
       &NOSE
         LENGTH 3
         TIMECON  1000
       &END NOSE
     &END THERMOSTAT
   &END MD
 &END MOTION
 &FORCE_EVAL
   METHOD FIST
   STRESS_TENSOR ANALYTICAL
   &MM
     &FORCEFIELD
       PARMTYPE CHM
       PARM_FILE_NAME ~/ff-parameters/charmm/toppar/par_all36_cgenff.prm
       &SPLINE
         RCUT_NB  10.0
         EMAX_SPLINE  1.0E06
       &END SPLINE
     &END FORCEFIELD
     &POISSON
       &EWALD
         EWALD_TYPE SPME
         ALPHA  0.44
         GMAX 36
         O_SPLINE 6
       &END EWALD
     &END POISSON
   &END MM
   &SUBSYS
     &CELL
       ABC  29.8939  20.0440  20.0440
       ALPHA_BETA_GAMMA  90 90 90
       SYMMETRY TETRAGONAL_BC
     &END CELL
     &TOPOLOGY
       COORD_FILE_NAME ./tb-2brphoh-in-DMF.pdb
       COORD_FILE_FORMAT PDB
       CONN_FILE_NAME ./tb-2brphoh-in-DMF.psf
       CONN_FILE_FORMAT PSF
     &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
********************************


I have been struggling to figure out where the problem is and how I can fix 
it. I have tried increasing the available memory and cores, but it didn't 
help.

Could anyone please help me work this problem out? I would really 
appreciate your time and help.

Thanks a lot,
Akanksha

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