[gmx-users] run g-msd using more than one core
jalemkul at vt.edu
Wed Oct 22 22:31:21 CEST 2014
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On 10/22/14 3:56 PM, Xiaobin Cao wrote:
> Dear GROMACS users,
> I want to analyze the diffusion coefficient using g_msd. Can I run this command using more than one core, and how? I tried MPI version, but I can only use one core even I applied 16 cores on a supercomputer.
You can't run g_msd in parallel. None of the analysis tools support MPI, in
fact. g_hbond supports OpenMP, but that's about it.
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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