[gmx-users] MPI command For MD
jalemkul at vt.edu
Thu Apr 30 14:42:58 CEST 2015
On 4/29/15 10:52 PM, Brett wrote:
> Dear All，
> Will you please paste the commands for MD (including file preparation ) if the computer contains more than 10 cores?
The actual commands depend on your hardware. Talk to your system administrator.
There's no magic recipe, and achieving the best performance requires an
understanding of the specifics of your system.
For preparation steps, do some tutorials. It's difficult, if not impossible, to
generalize. Different systems require different steps. You need to learn what
the various programs do to use them effectively.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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