On Fri, Dec 20, 2019 at 8:22 AM Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
> My recommendation if you don't want to benchmark is
This part of the email was accidentally left over and can be safely
ignored - sorry about that.
>
> On Thu, Dec 19, 2019 at 2:52 PM Debarati DasGupta
> <debarati_dasgupta.hotmail.com> wrote:
> >
> >
> >
> > Dear Users,
> > I have ~ 30000 distance based calculations I have to perform using AMBER18 cpptraj package. I am definitely using the cpptraj.MPI version as its multi threaded and will be faster than on a single processor cpptraj job.
> > Any idea as to how many cores should work best, i.e. should I choose 8 or 12. Will choosing 12 drastically make my calculations faster? Is there any route which will work better. My trajectories are approx. 2 microseconds.
> > $MPI_HOME/bin/mpiexec -n 8 cpptraj.MPI -i $input
> >
> > Thanks
> >
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Received on Fri Dec 20 2019 - 05:30:03 PST
