[gmx-users] GROMACS-4.6.3 CUDA version on multiple nodes each having 2 GPUs

[Prajapati, Jigneshkumar Dahyabhai]

Hello,

I am trying to run MPI, OpenMP and CUDA enable GROMACS 4.6.3 on nodes having 12 cores (2 CPUs) and 2 GPUs (Tesla M2090) each. The problem is when I launch job GROMCAS is using only GPUs on first node come across and failing to use GPUs on other nodes.

The command I used for two gpu enable nodes was,

mpirun -np 2  mdrun -v -deffnm $configfile

I tried with many other options but none of them worked. The one thing needs to remember here is that on all the nodes, GPUs got id 0 and 1 so -gpu_id option also didn't work.

This old thread gave me some idea but I didn't understand it completely.
http://lists.gromacs.org/pipermail/gmx-users/2013-March/079802.html

Please suggests me the possible solutions for this issue.

Thank you
--Jignesh