[CP2K-user] [CP2K:17560] Seeking help about CP2K restart -- the calculated steps exceed the value set in the inp file.

[Zhihao Zhou]

Dear Anton,

I am extremely grateful for your help!
It is really a smart solution, and the calculation can now stop at the 
desired step ^_^/.

Sincerely,
Zhihao


在2022年8月28日星期日 UTC+8 02:35:31<anton.s.l... at gmail.com> 写道：

> 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 
> <(325)%20953-9594>.0 
> >  2390921972.0        3679237269 <(367)%20923-7269>.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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>

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