Hello Suchetana,
You can run REMD with CPUs or GPUs. Both sander.MPI and pmemd.MPI support REMD on CPUs, and you may use more than one CPU per replica to speed the simulations up. Furthermore, pmemd.cuda.MPI supports REMD with GPUs; this code has been designed to use one GPU per replica.
Please let us know if you have any other questions.
I hope this helps,
All the best,
Vinícius Wilian D. Cruzeiro, PhD
Postdoctoral Researcher
Department of Chemistry
Stanford University
Twitter: .vwcruzeiro
________________________________
From: Suchetana Gupta <tutulg.gmail.com>
Sent: Tuesday, January 11, 2022 8:22 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] Question on REMD on GPU/CPU
Hello Users
I have a quick question. Can we run REMD simulations ONLY in CPU or do we
also have a GPU version for it? Any comments on this please?
I have Amber20.
Thanks
Suchetana Gupta
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Received on Tue Jan 11 2022 - 21:30:03 PST
