Dear Zhihao, <div><br></div><div>I believe the keyword you are looking for is MAX_STEPS. The relevant keywords are:</div><div><br></div><div>STEP_START_VAL: Starting Step value for an MD calculation, defaults to zero.</div><div>STEPS: Number of MD steps to perform during a calculation. Starts at STEP_START_VAL.</div><div>MAX_STEPS: The total number of MD steps to be performed, independent from restarts. </div><div><br></div><div>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. </div><div><br></div><div>Hope this helps!</div><div><br></div><div>Kind regards,</div><div>Fabian</div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">zhiha...@foxmail.com schrieb am Sonntag, 28. August 2022 um 04:38:06 UTC+2:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Anton,<div><br></div><div>I am extremely grateful for your help!</div><div>It is really a smart solution, and the calculation can now stop at the desired step ^_^/.</div><div><br></div><div>Sincerely,</div><div>Zhihao</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年8月28日星期日 UTC+8 02:35:31<<a href data-email-masked rel="nofollow">anton.s.l...@gmail.com</a>> 写道：<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Zhihao,
<br>
<br>indeed, I was also confused by this behavior when recently discovered
<br>it. CP2K will run ANOTHER 10000 steps AFTER the restart (thus giving you
<br>18280 steps in total) -- not UP TO TOTAL 10000 steps. If you want to
<br>have the desired total number, you will need to subtract the values
<br>manually.
<br>
<br>Yours,
<br>Anton
<br>
<br>27.08.22 14:35, Zhihao Zhou пише:
<br>> Dear CP2K users,
<br>>
<br>> When I tried to restart an AIMD job using CP2K 9.1, I found that the
<br>> calculation did not stop when the step reached the value I set in the
<br>> .inp file (STEPS, in the MD section).
<br>> That is, I set the steps value as 10000, but I found that the restarted
<br>> job is running to 10500 steps and keep running!
<br>> I use the cp2k-1.restart file as the input file and modified the
<br>> submission script.
<br>> The submission script and the head of the restart file are shown below.
<br>> Please could you offer me some help? I hope the calculation could stop
<br>> running when the calculation is completed.
<br>> I am grateful to your kind help!
<br>>
<br>> Best regards,
<br>> Zhihao
<br>>
<br>> ------------------------------------------------------------------------
<br>> The submission script:
<br>> -----------------------------------------------------------------------
<br>> 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>>
<br>> --------------------------------------------------------------------------
<br>> The head of restart file:
<br>> --------------------------------------------------------------------------
<br>> &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
<br>> 4.5676251410120183E-01 105941297.0 <a href="tel:(325)%20953-9594" value="+13259539594" rel="nofollow" target="_blank">3259539594</a>.0
<br>> 2390921972.0 <a href="tel:(367)%20923-7269" value="+13679237269" rel="nofollow" target="_blank">3679237269</a>.0 3789010185.0
<br>> 1460702119.0 12345.0 12345.0
<br>> 12345.0 12345.0 12345.0 12345.0
<br>> 12345.0 12345.0 12345.0
<br>> 12345.0 12345.0 12345.0
<br>> &END RNG_INIT
<br>> &END CSVR
<br>> &END THERMOSTAT
<br>> ----------------------------------------------------------------------------
<br>> Again, thank you for your kind help!
<br>>
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<br></blockquote></div></blockquote></div>
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