restart files not printed
eft rsd
rashe... at gmail.com
Wed Nov 8 14:44:07 UTC 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
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