[gmx-users] Using several cores for MD production

Justin Lemkul jalemkul at vt.edu
Tue Dec 3 16:38:58 CET 2013

On 12/3/13 10:23 AM, MUSYOKA THOMMAS wrote:
> Dear Users,
> I am using a cluster of 64 cores to perform my MD simulations using GROMACS
> version 4.5.5.
> I would be glad to know the exact mdrun command that will allow me use the
> available resources.

The answer depends entirely on the architecture of the cluster.  Your sys admin 
should know.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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