[gmx-users] Running on two nodes

[Searle Duay]

Hello!

I am trying to run a simulation on two nodes. Each node has 2 GPUs and 20
cores. I am not having problems with running it, but I am not sure if I am
really using both nodes or just one node because I am getting the following
warning:

WARNING: On rank 0: oversubscribing the available 20 logical CPU cores per
node with 40 threads.

The command that I run was:

mpirun -np 4 gmx_mpi mdrun -v -nsteps 15000 -resetstep 12000 -s
production.tpr -noconfout -nb gpu -pme gpu -npme 1 -nstlist 80 -g
nstlist_80_4rank -ntomp 10 -gputasks 0011

Am I using both nodes in this case?

Thank you,
Searle

-- 
Searle Aichelle S. Duay
Ph.D. Student
Chemistry Department, University of Connecticut
searle.duay at uconn.edu