[gmx-users] MPI command For MD

Justin Lemkul 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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