[gmx-users] Building a Larger Liquid Phase - Truncate 'Vacuum'

Justin Lemkul 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
> process?

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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