[AMBER] Query regarding the number of cores for running sander.MPI

From: Leena Aggarwal <leena.hrc.gmail.com>
Date: Fri, 14 Sep 2018 13:55:42 +0530

Dear Amber Users
We are running MD simulation using sander.mpi in High Performance Computer
Cluster with 56 cores. As we decrease the number of cores, the speed of
simulation should decrease but according to "mdinfo" file the speed of
simulation has increased as given below:

56 cores 13.05 ns/day
54 cores 14.33 ns/day
52 cores 14.85 ns/day
50 cores 14.78 ns/day
48 cores 14.53 ns/day
38 cores 13.62 ns/day
36 cores 13.52 ns/day

It would be really beneficial, if anybody will suggest why is this

Leena Aggarwal
Department of Chemistry
University of Delhi
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Received on Fri Sep 14 2018 - 02:00:02 PDT
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