Replica exchange on GPU with OPA network and Slurm

From: Thibaut Very (thibaut.very_at_idris.fr)
Date: Mon May 11 2020 - 03:20:50 CDT

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Hello,

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

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 different
problems.

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

We run NAMD 2.13 and CHARM++ 6.10.1.

Best regards

-- 
Thibaut Very
Support Utilisateurs·trices
thibaut.very_at_idris.fr
+33169358569
http://www.idris.fr
IDRIS - Bat.506 - BP 167 - 91403 Orsay Cedex - France

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