[CP2K:9652] Re: restart files not printed

eft rsd rashe... at gmail.com
Wed Nov 8 21:29:46 CET 2017


I believe it does! How to fix this? I am using DZ basis set and PBE to keep
the job small as possible.
Eftrsd

On 8 Nov 2017 20:20, "James Dean" <jrd... at pitt.edu> wrote:

> 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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