restart files not printed

James Dean jrd... at pitt.edu
Wed Nov 8 21:20:41 CET 2017


CP2k should print out a restart file at the end of every geometry 
optimization step. Is your job running out of time in the middle of the 
first SCF optimization?
 

> 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  
>
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