[CP2K-user] [CP2K:20474] CP2K Restart
Niccolò Di Eugenio
niccolodieugenio at gmail.com
Mon Jul 22 09:07:58 UTC 2024
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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