Re: Multi-node-gpu NAMD

From: Vermaas, Josh (
Date: Wed Apr 14 2021 - 15:41:07 CDT

What is the error it spits out when you try adding more devices? I can’t quite wrap my head around how the +p and ++ppn arguments are supposed to work together. Are you trying to run 4 processors per node, even if you are asking for 28 processors?


From: <> on behalf of "Ropon-Palacios G." <>
Reply-To: "" <>, "Ropon-Palacios G." <>
Date: Wednesday, April 14, 2021 at 2:33 PM
To: KS UIUC <>
Subject: namd-l: Multi-node-gpu NAMD

Dear user,

I’m try run NAMD on 4 node each with 2 GPU Tesla K80

My PBS file

#PBS -N test_nand_GPU
#PBS -l nodes=n004+n005+n006:ppn=28:gpus=2


/opt/shared/NAMD_2.13-multinode-gpu/charmrun /opt/shared/NAMD_2.13-multinode-gpu/namd2 +idlepoll +p 12 +devices 0 ++ppn 4 run_fixed/md_run.namd | tee md2.log

When set “+devices 0,1” not run, only run when set to 0 .

How can correct it?

Help me.


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