[CP2K-user] [CP2K:17558] 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!

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