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

[Justin Lemkul]

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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

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
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University of Maryland, Baltimore
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Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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