Dear CP2K users,<div><br></div><div>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).</div><div>That is, I set the steps value as 10000, but I found that the restarted job is running to 10500 steps and keep running!</div><div>I use the cp2k-1.restart file as the input file and modified the submission script.</div><div>The submission script and the  head of the restart file are shown below.</div><div>Please could you offer me some help? I hope the calculation could stop running when the calculation is completed.</div><div>I am grateful to your kind help!</div><div><br></div><div>Best regards,</div><div>Zhihao</div><div><br></div><div>------------------------------------------------------------------------</div><div>The submission script:</div><div>-----------------------------------------------------------------------</div><div>module purge<br>module load apps/cp2k/9.1/impi-2020<br>export I_MPI_PMI_LIBRARY=/opt/gridview/slurm/lib/libpmi.so<br><br>mpirun -np 60  cp2k.psmp -i cp2k-1.restart<br></div><div><br></div><div>--------------------------------------------------------------------------</div><div>The head of restart file:</div><div>--------------------------------------------------------------------------</div><div>&GLOBAL<br>   PRINT_LEVEL  LOW<br>   PROJECT_NAME cp2k<br>   RUN_TYPE  MD<br> &END GLOBAL<br> &MOTION<br>   &MD<br>     ENSEMBLE  NPT_I<br>     STEPS  10000<br>     TIMESTEP     9.9999999999999989E-01<br>     STEP_START_VAL  8280<br>     TIME_START_VAL     8.2799999999991414E+03<br>     ECONS_START_VAL    -9.9639821628969867E+02<br>     TEMPERATURE     7.7000000000000000E+01<br>     &BAROSTAT<br>       PRESSURE     1.0132500000000000E+00<br>       TIMECON     4.9999999999999993E+01<br>       VIRIAL  XYZ<br>       &VELOCITY<br>             2.9870847175984980E-05<br>       &END VELOCITY<br>       &MASS<br>             3.1569369032925571E+05<br>       &END MASS<br>       &THERMOSTAT<br>         TYPE  CSVR<br>         &CSVR<br>           TIMECON     2.4188843265047848E+00<br>           &THERMOSTAT_ENERGY<br>                -2.8516310266530048E-03<br>           &END THERMOSTAT_ENERGY<br>           &RNG_INIT<br>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<br>           &END RNG_INIT<br>         &END CSVR<br>       &END THERMOSTAT<br></div><div>----------------------------------------------------------------------------</div><div>Again, thank you for your kind help!</div>

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