[CP2K-user] [CP2K:17558] Seeking help about CP2K restart -- the calculated steps exceed the value set in the inp file.

[Anton Lytvynenko]

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!
> 
> -- 
> 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 cp2k+unsubscribe at googlegroups.com 
> <mailto:cp2k+unsubscribe at googlegroups.com>.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/173c0985-bff7-4bfa-8c5c-7ed1307665c5n%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/173c0985-bff7-4bfa-8c5c-7ed1307665c5n%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1ef4078d-8374-583e-8b63-762b9af7e468%40gmail.com.