[AMBER] cpptraj.MPI versus cpptraj

From: Debarati DasGupta <debarati_dasgupta.hotmail.com>
Date: Thu, 19 Dec 2019 19:51:47 +0000

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


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Received on Thu Dec 19 2019 - 12:00:02 PST
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