[Pw_forum] Qe-6.1 giving different energy values on different PCs
creativeidleminds at gmail.com
Mon Jul 31 09:31:45 CEST 2017
Dear Prof Giannozzi
How can I change the maximum allowed time so that my simulations do not
face this issue?
On Mon, Jul 31, 2017 at 12:57 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> You sent two different runs: the starting configuration for the job
> running on 70 CPUs was closer to convergence than the one on 24 CPUs. Of
> course the former performs more iterations than the latter in the same
> maximum allowed time.
> You shouldn't use 'cg' diagonalization unless you have a specific reason
> On Sun, Jul 30, 2017 at 7:05 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
>> On Sun, Jul 30, 2017 at 7:02 PM, Rajesh <creativeidleminds at gmail.com>
>> Why this is happening? Is it some memory shortage?
>> didn't you read (or didn't you understand) this?
>>> if you want to have a meaningful answer you need to provide some useful
>>>> information. At the very least, the full output in all the different cases.
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> Pw_forum mailing list
> Pw_forum at pwscf.org
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