[gmx-users] Building a Larger Liquid Phase - Truncate 'Vacuum'
jalemkul at vt.edu
Sat Aug 1 01:56:34 CEST 2015
On 7/30/15 3:14 PM, Elton Carvalho wrote:
> On Thu, Jul 30, 2015 at 1:34 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>> There are as many DD cells as there are (thread-)MPI processes. These can
>> be further subdivided into multiple OpenMP threads. What I was talking
>> about above is the use of only OpenMP, e.g.
>> mdrun -ntmpi 1 -nt X
>> There is no use of DD in this case.
> Thanks, Justin,
> If there's no DD if only OpenMP threads are used, how is the load
> distributed among the threads? Particle decomposition? If I issue the
Particle decomposition was removed from the code a long time ago. There are
lots of places where work is split among threads.
> option -dd X Y Z will it be ignored if there's one oen (thread-)MPI
You'd probably get a fatal error.
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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