Hello, I have been trying to run a MD simulation on Stampede cluster using the gpu queue. Using only 1 node, I get roughly 42 ns/day performance. I have around 42,000 atoms in my system.
However, I am unable to get this system to run using 2 or more gpu nodes. I have encountered errors from GPU devices not found to oversubscribing logical cores on the first node. #SBATCH -p gpu # Queue name #SBATCH -N 2 # Total number of nodes requested (16 cores/node) One of my attempts was as follows: ibrun -n 2 -N 1 mdrun_mpi_gpu -s md-01.tpr -x md-01.xtc -e md-01.edr -g md-01.log If anyone has experience setting up multi-node runs on gpu queue on Stampede and could share their insight, I would be very grateful. Thanks, Deva -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
