[CP2K-user] [CP2K:17558] Seeking help about CP2K restart -- the calculated steps exceed the value set in the inp file.
Anton Lytvynenko
anton.s.lytvynenko at gmail.com
Sat Aug 27 18:35:23 UTC 2022
Dear Zhihao,
indeed, I was also confused by this behavior when recently discovered
it. CP2K will run ANOTHER 10000 steps AFTER the restart (thus giving you
18280 steps in total) -- not UP TO TOTAL 10000 steps. If you want to
have the desired total number, you will need to subtract the values
manually.
Yours,
Anton
27.08.22 14:35, Zhihao Zhou пише:
> Dear CP2K users,
>
> When I tried to restart an AIMD job using CP2K 9.1, I found that the
> calculation did not stop when the step reached the value I set in the
> .inp file (STEPS, in the MD section).
> That is, I set the steps value as 10000, but I found that the restarted
> job is running to 10500 steps and keep running!
> I use the cp2k-1.restart file as the input file and modified the
> submission script.
> The submission script and the head of the restart file are shown below.
> Please could you offer me some help? I hope the calculation could stop
> running when the calculation is completed.
> I am grateful to your kind help!
>
> Best regards,
> Zhihao
>
> ------------------------------------------------------------------------
> The submission script:
> -----------------------------------------------------------------------
> module purge
> module load apps/cp2k/9.1/impi-2020
> export I_MPI_PMI_LIBRARY=/opt/gridview/slurm/lib/libpmi.so
>
> mpirun -np 60 cp2k.psmp -i cp2k-1.restart
>
> --------------------------------------------------------------------------
> The head of restart file:
> --------------------------------------------------------------------------
> &GLOBAL
> PRINT_LEVEL LOW
> PROJECT_NAME cp2k
> RUN_TYPE MD
> &END GLOBAL
> &MOTION
> &MD
> ENSEMBLE NPT_I
> STEPS 10000
> TIMESTEP 9.9999999999999989E-01
> STEP_START_VAL 8280
> TIME_START_VAL 8.2799999999991414E+03
> ECONS_START_VAL -9.9639821628969867E+02
> TEMPERATURE 7.7000000000000000E+01
> &BAROSTAT
> PRESSURE 1.0132500000000000E+00
> TIMECON 4.9999999999999993E+01
> VIRIAL XYZ
> &VELOCITY
> 2.9870847175984980E-05
> &END VELOCITY
> &MASS
> 3.1569369032925571E+05
> &END MASS
> &THERMOSTAT
> TYPE CSVR
> &CSVR
> TIMECON 2.4188843265047848E+00
> &THERMOSTAT_ENERGY
> -2.8516310266530048E-03
> &END THERMOSTAT_ENERGY
> &RNG_INIT
> Wiener process for Thermostat # 1 1 F T F
> 4.5676251410120183E-01 105941297.0 3259539594.0
> 2390921972.0 3679237269.0 3789010185.0
> 1460702119.0 12345.0 12345.0
> 12345.0 12345.0 12345.0 12345.0
> 12345.0 12345.0 12345.0
> 12345.0 12345.0 12345.0
> &END RNG_INIT
> &END CSVR
> &END THERMOSTAT
> ----------------------------------------------------------------------------
> Again, thank you for your kind help!
>
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