[Pw_forum] Restarting a Geometry Optimization

[Stefano de Gironcoli]

if the uncompleted job terminated smoothly (as is usually the case if 
the max_seconds variable was properly set) then it is sufficient to 
resubmit the job with the same input except that restart_mode="restart" 
is defined.

If the job did not complete smoothly and files on the scratch area are 
corrupted, the simplest option is to copy the last set of coordinates 
from the output in the input and resubmit with restart_mode="from_scratch".
this will begin a new relaxation from the last (best ?) available positions.

stefano


On 12/18/2011 07:53 PM, Paolo Giannozzi wrote:
> On Dec 18, 2011, at 15:58 , Vic Bermudez wrote:
>
>> Can someone please provide a simple description of how,
>> exactly, one goes about restarting a pwscf geometry optimization
>> run that has timed out ?
> there s nothing "simple" about restarting, and in any case,
> "exactly" and "simple" don't match.
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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