Re: [AMBER] 3 GPUs and replica exchange MD

From: Cruzeiro,Vinicius Wilian D <vwcruzeiro.ufl.edu>
Date: Fri, 16 Feb 2018 11:37:33 +0000

Hello Nikolay,

Replica exchange simulations require an even number of GPUs. This is because the number of replicas needs to be even.

Best,


Vinícius Wilian D Cruzeiro

PhD Candidate
Department of Chemistry, Physical Chemistry Division
University of Florida, United States

Voice: +1(352)846-1633<tel:+1(352)846-1633>

On Feb 16, 2018, at 4:28 AM, Nikolay N. Kuzmich <nnkuzmich.gmail.com<mailto:nnkuzmich.gmail.com>> wrote:

Dear AMBER users and developers,

I would like to ask you if the pmemd.cuda (pmemd.cuda.mpi) code
can use all 3 GPUs at once for a replica exchange MD simulation.
I mean the situation when a workstation has exactly 3 GPUs.
Does it depend on the number of replicas employed?

Kind regards,
Nick
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Received on Fri Feb 16 2018 - 04:00:02 PST