[gmx-users] MPI on single quad-core

Steve Seibold stevesei at ymail.com
Wed Nov 9 19:09:43 CET 2016

I am attempting to run REMD on a single quad-core computer with gromacs 5 (MPI version). I was  hoping to run replicas on different threads...I was doing this to step up gromac scripts (make sure they run before I place them in the que!!) that I would then submit to a large "Advance Computing Center" running multiple nodes across multiple computers...
However, I have tried but have failed to get REMD to run on my one quad-core computer with Gromacs 5 mpi-version across many threads...Is this even possible?

If so, what are the commands to run it? I have tried "mpirun -np" and "mdrun_mpi -nt" etc...
Thanks, Steve

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