[gmx-users] how to generate executable file "g_energy_mpi" ?
jalemkul at vt.edu
Thu Oct 23 13:51:03 CEST 2014
On 10/23/14 7:48 AM, Vinson Leung wrote:
> and how can I get those analysis tools?
Everything gets built by default unless you use -DGMX_BUILD_MDRUN_ONLY=ON
> 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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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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