[gmx-users] Re: inconsistent energy drops

[Justin Lemkul]

On 8/8/13 11:51 AM, Brad Van Oosten wrote:
> FYI I have done some more experimenting on the problem with different
> versions and computers running the exact same start .tpr file and this is
> what ive found:
>
> Computer A with 4.6.1 or 4.6.3 with MPI = random energy drops
> Computer A with 4.6.1 or 4.6.3 without MPI = no random energy drops
>
> Computer B any combination of version/MPI = no random energy drops
>
> I can only conclude that it has something to do with the combination of
> libraries linked with the MPI of Computer A when installing gromacs.
>
> Coputer A installed with:
> Intel 12.1.3
> cuda 5.0.35
> openmpi 1.6.2
> cmake 2.8.10.2
>
> Coputer B installed with:
> gcc  4.7.3
> cuda 5.5
> openmpi 1.4.5-1ubuntu1
> cmake 2.8.10.1
>
>

Thanks for following up.  Good information to have.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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