[CP2K-user] [CP2K:20471] CP2K Restart

[Niccolò Di Eugenio]

Dear all, 
I am trying to restart a DFT calculation. I am currently doing so by 
running the .restart file instead of the .inp file, as:

srun /project/ML_YBCO/nic/cp2k/exe/CRAY-XC50-gcc/cp2k.psmp 
BaYCuOopt-1_8.restart > Ba2Y1Cu3O6_mp-1021507.out

However, I am getting the following error:

Rank 0 [Sat Jul 20 21:02:42 2024] [c0-0c0s1n3] application called 
MPI_Abort(MPI_COMM_WORLD, 1) - process 0

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
#0  0x7fffeb5b849f in ???
#1  0x7fffeb5b8420 in ???
#2  0x7fffeb5b9a00 in ???
#3  0x7fffecb8a267 in ???
#4  0x7fffeca975e5 in ???
#5  0x7fffecadea84 in ???
#6  0x20d10af in __message_passing_MOD_mp_abort
        at /project/ML_YBCO/nic/cp2k/src/mpiwrap/message_passing.F:1270
#7  0x20d3d24 in __base_hooks_MOD_cp_abort
        at 
/project/ML_YBCO/nic/cp2k/obj/CRAY-XC50-gcc/psmp/base_hooks.F90:76
#8  0x20d3ed0 in __base_hooks_MOD_cp__a
        at 
/project/ML_YBCO/nic/cp2k/obj/CRAY-XC50-gcc/psmp/base_hooks.F90:163
#9  0xba743b in __atoms_input_MOD_read_atoms_input
        at /project/ML_YBCO/nic/cp2k/src/atoms_input.F:122
#10  0x7b82c0 in coordinate_control
        at /project/ML_YBCO/nic/cp2k/src/topology.F:588
#11  0x7b82c0 in __topology_MOD_topology_control
        at /project/ML_YBCO/nic/cp2k/src/topology.F:197
#12  0xa49e9c in __cp_subsys_methods_MOD_cp_subsys_create
        at /project/ML_YBCO/nic/cp2k/src/cp_subsys_methods.F:161
#13  0x90b5fa in __qs_subsys_methods_MOD_qs_subsys_create
        at /project/ML_YBCO/nic/cp2k/src/qs_subsys_methods.F:98
#14  0x8d2610 in __qs_environment_MOD_qs_init
        at /project/ML_YBCO/nic/cp2k/src/qs_environment.F:317
#15  0xafbda4 in __f77_interface_MOD_create_force_env
        at /project/ML_YBCO/nic/cp2k/src/f77_interface.F:805
#16  0x410d22 in cp2k_run
        at /project/ML_YBCO/nic/cp2k/src/start/cp2k_runs.F:314
#17  0x41464e in __cp2k_runs_MOD_run_input
        at /project/ML_YBCO/nic/cp2k/src/start/cp2k_runs.F:983
#18  0x40b4c6 in cp2k
        at /project/ML_YBCO/nic/cp2k/src/start/cp2k.F:379
#19  0x40988c in main
        at /project/ML_YBCO/nic/cp2k/obj/CRAY-XC50-gcc/psmp/cp2k.F90:44
srun: error: nid00007: task 0: Aborted
srun: launch/slurm: _step_signal: Terminating StepId=1303919.0
slurmstepd: error: *** STEP 1303919.0 ON nid00007 CANCELLED AT 
2024-07-20T21:02:43 ***
srun: error: nid00007: task 1: Terminated
srun: error: nid00008: tasks 2-3: Terminated
srun: Force Terminated StepId=1303919.0

How could I solve this? Thank you very much.

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