pmemd.cuda.MPI because it takes advantage of multiple GPU, but do note that adding more GPUs you get diminishing gains.
2x GPUs ~30-40% speed increase from 1 GPU
4x GPUs ~40-50% increase from 1 GPU
http://ambermd.org/gpus/benchmarks.htm#Benchmarks
AMBER GPU Benchmarks<
http://ambermd.org/gpus/benchmarks.htm#Benchmarks>
ambermd.org
Benchmarks for the GPU accelerated version of the AMBER Molecular Dynamics Code
________________________________
From: Saikat Pal <saikatpaliitg.yahoo.com>
Sent: Monday, July 17, 2017 8:03:21 AM
To: AMBER Mailing List
Subject: [AMBER] pmemd.cuda vs pmemd.cuda.MPI
Dear all,
which one is faster pmemd.cuda or pmemd.cuda.MPI??
Thanks and regards,
Saikat Pal
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Received on Mon Jul 17 2017 - 08:30:02 PDT
