[gmx-users] GPU and MPI

Albert mailmd2011 at gmail.com
Mon Sep 8 21:19:19 CEST 2014

HI Dawei:

Yes, it is.

I am running it in a workstation which have 1 CPU (20 cores) plus 2 GPU. 
It is not a server. That's why I use additional option:

-ntomp 10

So that each MPI rank can use 10 core CPU.

This works fine in Gromacs-4.6.5, but it doesn't work in 5.0.1....



On 09/08/2014 09:08 PM, Da-Wei Li wrote:
> Hi, Albert
> I think the error message is very clear. You have one MPI rank per node,
> but provide 2 GPUs per node. The "gpuid" argument is applied on each of the
> node.
> dawei

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