[gmx-users] run g-msd using more than one core

Justin Lemkul jalemkul at vt.edu
Wed Oct 22 22:31:21 CEST 2014

Please cut out unrelated text from the digest.  If you're not replying to an 
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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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