<div>Hi,</div><div>This is the input file I am using:</div><div> </div><div>&FORCE_EVAL &PRINT &FORCES &END FORCES &END PRINT METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH POTENTIAL_FILE_NAME GTH_POTENTIALS &POISSON POISSON_SOLVER PERIODIC PERIODIC XYZ &END POISSON &MGRID NGRIDS 5 CUTOFF 400 REL_CUTOFF 80 &END MGRID &QS METHOD GPW EPS_PGF_ORB 1E-16 &END QS &SCF &SMEAR ON ELECTRONIC_TEMPERATURE 2000 METHOD FERMI_DIRAC &END SMEAR ADDED_MOS 2000 CHOLESKY INVERSE SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 200 &DIAGONALIZATION ON ALGORITHM STANDARD &END DIAGONALIZATION &MIXING T METHOD BROYDEN_MIXING ALPHA 0.2 BETA 1.5 NBUFFER 15 &END MIXING &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &TOPOLOGY MULTIPLE_UNIT_CELL 4 4 4 COORD_FILE_FORMAT XYZ COORD_FILE Ba2Y1Cu3O6_mp-1021507.xyz &END TOPOLOGY &CELL MULTIPLE_UNIT_CELL 4 4 4 SYMMETRY CUBIC ABC 3.886234 3.911377 11.840840 PERIODIC XYZ &END CELL &KIND Ba BASIS_SET DZVP-MOLOPT-PBE-GTH-q10 POTENTIAL GTH-PBE-q10 &END KIND &KIND Y BASIS_SET DZVP-MOLOPT-PBE-GTH-q11 POTENTIAL GTH-PBE-q11 &END KIND &KIND Cu BASIS_SET DZVP-MOLOPT-PBE-GTH-q11 POTENTIAL GTH-PBE-q11 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-PBE-GTH-q6 POTENTIAL GTH-PBE-q6 &END KIND &PRINT &CELL HIGH &END CELL &END PRINT &END SUBSYS STRESS_TENSOR ANALYTICAL &END FORCE_EVAL &GLOBAL PROJECT BaYCuOopt RUN_TYPE CELL_OPT PRINT_LEVEL MEDIUM PREFERRED_DIAG_LIBRARY SL &END GLOBAL &MOTION &CELL_OPT KEEP_SYMMETRY .TRUE. OPTIMIZER BFGS KEEP_ANGLES EXTERNAL_PRESSURE 1 0 0 0 1 0 0 0 1 &END CELL_OPT &END MOTION Are there any mistakes here? It was working fine before introducing the restart.</div><div> </div><div>Niccolò </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno lunedì 22 luglio 2024 alle 11:04:37 UTC+2 Krack Matthias ha scritto: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> Hi There seems to be a problem reading the atomic coordinates. However, without further information, it is difficult to give further guidance. Best Matthias <div> <div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Niccolò Di Eugenio <<a href data-email-masked rel="nofollow">niccolod...@gmail.com</a>> Date: Monday, 22 July 2024 at 10:45 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:20471] CP2K Restart </div> <div> Dear all, </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: </div> <div> </div> <div> srun /project/ML_YBCO/nic/cp2k/exe/CRAY-XC50-gcc/cp2k.psmp BaYCuOopt-1_8.restart > Ba2Y1Cu3O6_mp-1021507.out </div> <div> </div> <div> However, I am getting the following error: </div> <div> </div> <div> 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 </div> <div> </div> <div> How could I solve this? Thank you very much. </div> </div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div>-- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. 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