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

[Justin Lemkul]

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 
resources.

-Justin

-- 
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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
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html

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