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

• Next message: Geist, Norman: "Re: Replica exchange on GPU with OPA network and Slurm"
• Previous message: M. A: "FATAL ERROR: Charge placement error in QM-MM bond."
• Next in thread: Geist, Norman: "Re: Replica exchange on GPU with OPA network and Slurm"
• Reply: Geist, Norman: "Re: Replica exchange on GPU with OPA network and Slurm"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

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

• Next message: Geist, Norman: "Re: Replica exchange on GPU with OPA network and Slurm"
• Previous message: M. A: "FATAL ERROR: Charge placement error in QM-MM bond."
• Next in thread: Geist, Norman: "Re: Replica exchange on GPU with OPA network and Slurm"
• Reply: Geist, Norman: "Re: Replica exchange on GPU with OPA network and Slurm"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2020 - 23:17:13 CST