problem " eafsize "

Just Got Here

3:08:22 AM PST - Tue, Feb 26th 2013
Hi all, I got a problem in my optimization, it did only two steps and stopped, telling me " grpwrite: insuff eafsize 6291456 " . I tried to look on the users manual but I failed to find out what's the problem. Does someone know ? Thanks !

Forum Vet

10:18:44 AM PST - Tue, Feb 26th 2013
Quote:Lilabdb Feb 26th 2:08 am Hi all, I got a problem in my optimization, it did only two steps and stopped, telling me " grpwrite: insuff eafsize 6291456 " . I tried to look on the users manual but I failed to find out what's the problem. Does someone know ? Thanks ! Liladb, Please add the line "set grid:eaf_size_in_dbl 8000000" in your input file just before the task line, as in the example below. If you got back a few lines before the one reporting 'grpwrite: insuff eafsize 6291456", you can find the output mentionign the set grid:eaf_size_in_dbl input change. Cheers, Edo dft ... end set grid:eaf_size_in_dbl task dft PS: What platform are you using for your NWChem runs?

Just Got Here

3:10:29 PM PST - Wed, Jan 25th 2017
what does it mean by 'eafsize'
I am a new user of nwchem and met a similar problem. Could anyone explain the meaning of eafsize? Thanks a lot! Quote:Edoapra Feb 26th 9:18 am Quote:Lilabdb Feb 26th 2:08 am Hi all, I got a problem in my optimization, it did only two steps and stopped, telling me " grpwrite: insuff eafsize 6291456 " . I tried to look on the users manual but I failed to find out what's the problem. Does someone know ? Thanks ! Liladb, Please add the line "set grid:eaf_size_in_dbl 8000000" in your input file just before the task line, as in the example below. If you got back a few lines before the one reporting 'grpwrite: insuff eafsize 6291456", you can find the output mentionign the set grid:eaf_size_in_dbl input change. Cheers, Edo dft ... end set grid:eaf_size_in_dbl task dft PS: What platform are you using for your NWChem runs?

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