<div>Dear all, <br /></div><div>I am trying to restart a DFT calculation. I am currently doing so by running the .restart file instead of the .inp file, as:<br /></div><div><br /></div><div>srun /project/ML_YBCO/nic/cp2k/exe/CRAY-XC50-gcc/cp2k.psmp BaYCuOopt-1_8.restart > Ba2Y1Cu3O6_mp-1021507.out</div><div><br /></div><div>However, I am getting the following error:<br /></div><div><br /></div><div>Rank 0 [Sat Jul 20 21:02:42 2024] [c0-0c0s1n3] application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0<br /><br />Program received signal SIGABRT: Process abort signal.<br /><br />Backtrace for this error:<br />#0  0x7fffeb5b849f in ???<br />#1  0x7fffeb5b8420 in ???<br />#2  0x7fffeb5b9a00 in ???<br />#3  0x7fffecb8a267 in ???<br />#4  0x7fffeca975e5 in ???<br />#5  0x7fffecadea84 in ???<br />#6  0x20d10af in __message_passing_MOD_mp_abort<br />        at /project/ML_YBCO/nic/cp2k/src/mpiwrap/message_passing.F:1270<br />#7  0x20d3d24 in __base_hooks_MOD_cp_abort<br />        at /project/ML_YBCO/nic/cp2k/obj/CRAY-XC50-gcc/psmp/base_hooks.F90:76<br />#8  0x20d3ed0 in __base_hooks_MOD_cp__a<br />        at /project/ML_YBCO/nic/cp2k/obj/CRAY-XC50-gcc/psmp/base_hooks.F90:163<br />#9  0xba743b in __atoms_input_MOD_read_atoms_input<br />        at /project/ML_YBCO/nic/cp2k/src/atoms_input.F:122<br />#10  0x7b82c0 in coordinate_control<br />        at /project/ML_YBCO/nic/cp2k/src/topology.F:588<br />#11  0x7b82c0 in __topology_MOD_topology_control<br />        at /project/ML_YBCO/nic/cp2k/src/topology.F:197<br />#12  0xa49e9c in __cp_subsys_methods_MOD_cp_subsys_create<br />        at /project/ML_YBCO/nic/cp2k/src/cp_subsys_methods.F:161<br />#13  0x90b5fa in __qs_subsys_methods_MOD_qs_subsys_create<br />        at /project/ML_YBCO/nic/cp2k/src/qs_subsys_methods.F:98<br />#14  0x8d2610 in __qs_environment_MOD_qs_init<br />        at /project/ML_YBCO/nic/cp2k/src/qs_environment.F:317<br />#15  0xafbda4 in __f77_interface_MOD_create_force_env<br />        at /project/ML_YBCO/nic/cp2k/src/f77_interface.F:805<br />#16  0x410d22 in cp2k_run<br />        at /project/ML_YBCO/nic/cp2k/src/start/cp2k_runs.F:314<br />#17  0x41464e in __cp2k_runs_MOD_run_input<br />        at /project/ML_YBCO/nic/cp2k/src/start/cp2k_runs.F:983<br />#18  0x40b4c6 in cp2k<br />        at /project/ML_YBCO/nic/cp2k/src/start/cp2k.F:379<br />#19  0x40988c in main<br />        at /project/ML_YBCO/nic/cp2k/obj/CRAY-XC50-gcc/psmp/cp2k.F90:44<br />srun: error: nid00007: task 0: Aborted<br />srun: launch/slurm: _step_signal: Terminating StepId=1303919.0<br />slurmstepd: error: *** STEP 1303919.0 ON nid00007 CANCELLED AT 2024-07-20T21:02:43 ***<br />srun: error: nid00007: task 1: Terminated<br />srun: error: nid00008: tasks 2-3: Terminated<br />srun: Force Terminated StepId=1303919.0</div><div><br /></div><div>How could I solve this? Thank you very much.<br /></div>

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