Seeking help about CP2K restart -- the calculated steps exceed the value set in the inp file.

[Zhihao Zhou]

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!

[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:

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[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

[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