On Tue, Jun 25, 2013 at 1:34 PM, <psu4.uic.edu> wrote:
> Dear Amber 12,
>
> Since entropy calculation using larger number of frames, e.g. 100
> frames, would exceed the run time limit on clusters, may we know if there
> is any way that we can re-start the entropy calculation from where it
> stops?
>
>
> For example, 100 frames entropy calculation will cost 48 hours using
> maximum 48 CPUs. However, the run time limit on the cluster is 24 hours.
> So we wonder if we can restart the calculation from the 51st frames using
> the the second 24 hours. Thanks.
>
MMPBSA.py currently has no restart capabilities.
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Jun 25 2013 - 11:00:03 PDT
