restart files not printed

eft rsd rashe... at gmail.com
Wed Nov 8 15:44:07 CET 2017


Hi, 

I used the following settings for geometry optimization of a relatively 
large system (63 atoms)

&MOTION
  &GEO_OPT
    MINIMIZER BFGS
    MAX_ITER 1000
    MAX_DR 0.001
    MAX_FORCE 0.0000097
    RMS_DR 0.001
    RMS_FORCE 0.001
    &BFGS
      USE_MODEL_HESSIAN TRUE
      USE_RAT_FUN_OPT TRUE
      TRUST_RADIUS 0.1
    &END
  &END GEO_OPT

  &PRINT
    &RESTART
      LOG_PRINT_KEY T
      &EACH
        GEO_OPT 1
      &END EACH
      ADD_LAST NUMERIC
    &END RESTART
    &TRAJECTORY
      LOG_PRINT_KEY T
      FORMAT ${OUT_FORM}
      UNIT ${OUT_UNIT}
      &EACH
        GEO_OPT ${OUT_STEPS}  
      &END EACH
      ADD_LAST NUMERIC
    &END TRAJECTORY
  &END PRINT
&END MOTION

@IF ( ${RESTART} == TRUE )
  &EXT_RESTART ON
    RESTART_DEFAULT F
    RESTART_FILE_NAME ${RESTARTFILE}
    RESTART_POS T
    RESTART_COUNTERS T
  &END EXT_RESTART
@ENDIF

I have used them successfully for a long time to get restart files for my 
large system. But after doubling the number of atoms I no longer get 
restart files printed out. What could the problem be? I also tried PBE0 
functional instead of PBE for the 63-atom-system and I got no restart 
files. cp2k did not complain and did not reported errors. Just no restart 
files. Could someone please explain why this happens and how to fix it?

eftrsd  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171108/5d65000e/attachment.html>


More information about the CP2K-user mailing list