[CP2K-user] [CP2K:20474] CP2K Restart

[Krack Matthias]

Hi

Check your coordinate file and make sure that it fits the MULTIPLE_UNIT_CELLS keyword. Note, that the atomic coordinates from a run using MULTIPLE_UNIT_CELLS are expanded by CP2K to the full set. I guess that you will have to remove/comment the MULTIPLE_UNIT_CELL keyword to get it work.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Niccolò Di Eugenio <niccolodieugenio at gmail.com>
Date: Monday, 22 July 2024 at 11:08
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:20474] CP2K Restart
Hi,
This is the input file I am using:

&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.

Niccolò
Il giorno lunedì 22 luglio 2024 alle 11:04:37 UTC+2 Krack Matthias ha scritto:
Hi

There seems to be a problem reading the atomic coordinates. However, without further information, it is difficult to give further guidance.

Best

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Niccolò Di Eugenio <niccolod... at gmail.com>
Date: Monday, 22 July 2024 at 10:45
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:20471] CP2K Restart
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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