[AMBER] Amber20 with PLUMED running slow, with GPU utilisation ~40%

From: Amanda Buyan <Amanda.Buyan.anu.edu.au>
Date: Tue, 12 Jan 2021 03:24:58 +0000

Dear Amber Users,

I hope you are able to help me with something. We have successfully installed Amber20, along with the PLUMED package and libraries. One of our students as well as me have been using Amber20 with PLUMED, but we have noticed that the performance of Amber20 has decreased with the addition of PLUMED. Has anyone else had this issue? Could it be an issue with my installation of either Amber or PLUMED?

Some other specs that you might need: we are using pmemd.cuda (no MPI option), plumed2.5, and we are loading the single CPU plumed library.

Best wishes

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Received on Mon Jan 11 2021 - 19:30:03 PST
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