[gmx-users] how to generate executable file "g_energy_mpi" ?
lwhvinson1990 at gmail.com
Thu Oct 23 13:49:00 CEST 2014
and how can I get those analysis tools?
On Thu, Oct 23, 2014 at 7:31 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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
>> 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" ?
> 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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