Dear Jason,
Thank you very much for your quick reply.
I am trying to ask 12 processor for staring.
However my calculations are crashing.
I am asking for 12 procs in the submission file.
Should I ask the same number of processors in the mmpbsa.in (input) file??
And, if yes, in which format??
Thank you very much
Giulia
Il giorno 14/nov/2012, alle ore 14.18, Jason Swails ha scritto:
> On Wed, Nov 14, 2012 at 7:31 AM, Giulia <giulia.palermo.iit.it> wrote:
>
>> Dear all,
>>
>> I am running MMPBSA on a cluster that allows me to create submission job
>> files that have a duration of only 6 hours.
>> Unfortunately, after 6 hours my calculations are not finished and I am
>> unable to obtain the results from an MMPBSA calculation.
>> There is a way to save the intermediate files and to restart the
>> calculation starting from these ??
>>
>
> No, this is not possible. Can you run in parallel to speed up the
> calculation?
>
> Good luck,
> Jason
>
>
>>
>> Thank you very much
>> Giulia Palermo
>>
>>
>>
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>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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Received on Wed Nov 14 2012 - 08:30:02 PST
