[CP2K-user] [CP2K:17571] Seeking help about CP2K restart -- the calculated steps exceed the value set in the inp file.

[Fabian]

Dear Zhihao, 

I believe the keyword you are looking for is MAX_STEPS. The relevant 
keywords are:

STEP_START_VAL: Starting Step value for an MD calculation, defaults to zero.
STEPS: Number of MD steps to perform during a calculation. Starts at 
STEP_START_VAL.
MAX_STEPS: The total number of MD steps to be performed, independent from 
restarts. 

Example: Given a restart file with STEP_START_VAL 8 and STEPS 20. 
Restarting from this, 20 additional MD steps would be performed. If in 
addition MAX_STEPS 25 had been specified, then the calculation would have 
performed an additional 17 steps, until the MAX_STEPS limit of 25 steps had 
been reached. 

Hope this helps!

Kind regards,
Fabian


zhiha... at foxmail.com schrieb am Sonntag, 28. August 2022 um 04:38:06 UTC+2:

> 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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