[gmx-users] Using several cores for MD production
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
Justin A. Lemkul, Ph.D.
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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