Re: Replica exchange on GPU with OPA network and Slurm

From: Geist, Norman (
Date: Mon May 11 2020 - 05:24:54 CDT

There's no issue at all. Also best performance comes with
+devicesperreplica set

Norman Geist

Am Montag, den 11-05-2020 um 10:20 schrieb Thibaut Very:


I would like to know if there is a way to configure NAMD and Charm++
run Replica exchange job with GPU support over several nodes on our

We have a Intel Omni-Path network and our job scheduler is Slurm. Each

node has 4 V100 GPUs.

>From what I have seen on the mailing list, there are mutually
incompatible options to compile CHARM++ and NAMD to solve the

What our users would like, is to run with NVidia GPUs on several

We run NAMD 2.13 and CHARM++ 6.10.1.

Best regards

Thibaut Very
Support Utilisateurs┬Ětrices
IDRIS - Bat.506 - BP 167 - 91403 Orsay Cedex - France

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