[gmx-users] gromacs.org_gmx-users Digest, Vol 161, Issue 20

Justin Lemkul jalemkul at vt.edu
Thu Sep 7 23:03:08 CEST 2017

On 9/7/17 4:09 PM, vijayakumar gosu wrote:
> I have used below mdrun command
> taskset -c 0-79 gmx mdrun -deffnm md_0_1 -v
> i am not sure whether i have to apply mpi threads.

To communicate between nodes, yes.  Be sure you read 
http://www.gromacs.org/Documentation/Acceleration_and_parallelization to 
understand the parallelization schemes in GROMACS and make best use of your 



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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