[CP2K:9652] Re: restart files not printed

Vladimir Rybkin rybk... at gmail.com
Thu Nov 9 23:36:08 CET 2017


Dear Eftrsd,

it is safe to specify WALLTIME under the &GLOBAL section to be somewhat 
less then the time allocated by the job script. Then CP2K will take care of 
the restarts.

Yours,

Vladimir

среда, 8 ноября 2017 г., 21:29:49 UTC+1 пользователь eft rsd написал:
>
> 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 <javascript:>> 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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