[gmx-users] Can we expect Gromacs- non bonded energy calculation in GPU in near future?

Justin Lemkul jalemkul at vt.edu
Sat Feb 6 18:48:59 CET 2016

On 2/6/16 12:46 PM, Nikhil Maroli wrote:
> When i try to do gmx energy im getting zero value and posted here ,i got
> the answer that GPU not supporsts
> gmx energy!

For clarification: the issue at hand is simply that GPU calculations do not 
support multiple energygrps.

There is no point wasting the GPU's time decomposing energies during the run. 
Just do mdrun -rerun on CPU with a new .tpr specifying the desired energygrps.



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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