[gmx-users] how to generate executable file "g_energy_mpi" ?

Justin Lemkul jalemkul at vt.edu
Thu Oct 23 13:32:02 CEST 2014

On 10/23/14 6:37 AM, Vinson Leung wrote:
> Hi everyone.
> I am new to Gromacs and have some question in the building part. I can only
> genarate "mdrun_mpi" when set the DGMX_BUILD_MDRUN_ONLY to ON and when I
> set it to OFF, it can only produce "gmx_mpi" and "template" in the bin
> directory. What is the different between "mdrun_mpi" and "gmx_mpi" ?
> Another question, I want to produce .xvg file to do some analysis and have
> to use  "g_energy_mpi" to read the .edr file, so how can I generate
> "g_energy_mpi" ?
> Thanks:)

The only program that benefits from MPI is mdrun.  None of the analysis tools 
are parallelized via MPI.



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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