NAMD performance

From: Stefano Guglielmo (stefano.guglielmo_at_unito.it)
Date: Thu Mar 05 2020 - 09:05:31 CST

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Dear NAMD users,
I am using a workstation with an AMD Ryzen Threadripper 2990WX 32-Core
Processor, 128 GB RAM and two RTX 2080 Ti cards with NVlink; I am here to
ask for suggestions on what could be the "best" options to run a single
simulation on a 200K atom system with NAMD 2.13 (one or both gpu, number of
cores, hyperthreading or not, pemap/commap options...)

Thanks in advance for your time
Stefano

-- 
Stefano GUGLIELMO PhD
Assistant Professor of Medicinal Chemistry
Department of Drug Science and Technology
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• Next message: Renfro, Michael: "Re: question to run namd2 with multiple CPUs"
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