[gmx-users] multiple GPU usage for simulation

[praveen kumar]

Dear gromacs users

I am working on molecular simulation using gromacs 2018.4, we have a new
gpu machine which has two GPU cards.

I have new workstation  with 20 cores  (Intel I9 processors) with 3.3 GHz

Nvidia Getforce X1080 Ti cards(2 nos)

I have tried running simulation using the command  gmx mdrun -v -deffnm test

getting this message

Using 1 MPI process
Using 10 OpenMP threads

1 GPU auto-selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this nodes:

It seems simulation runs by make use of one GPU instead of two. I have
checked it using nvidia-smi.

similar error has got already in the given link
https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-
users/2018-April/119915.html

I have tried all those options given by Mark and other people, I am
wondering whether this issue cab be solved ? I.e. Make use of two gpu cards
for one simulation run

I would be really thankful to if anyone can help me in this regard.

Thanks
Praveen


-- 
Thanks & Regards
Dr. Praveen Kumar Sappidi,
National Post Doctoral Fellow.
Computational Nanoscience Laboratory,
Chemical Engineering Department,
IIT Kanpur, India-208016



-- 
Thanks & Regards
Praveen Kumar Sappidi,
National Post Doctoral Fellow.
Computational Nanoscience Laboratory,
Chemical Engineering Department,
IIT Kanpur, India-208016