[gmx-users] About running gromacs in GPU

[Justin Lemkul]

On 8/10/13 11:50 AM, vidhya sankar wrote:
>
>
> Dear Justin Thank you for your previoue reply
>
> I have prepared a   .tpr file to run it run Successfully in CPU
>
> But when i use the Same .tpr files to run in GPU , It have not run successfully
>
> What is  reason ?
>
> What Command Should I give When I run .tpr file in GPU
>
> I  Hope it may be
>
> mdrun -s input.tpr -testverlet
>
> Should i add any more flag ?
>

The -testverlet option should not be used for production simulations; it is for 
quick performance estimates only.

> Also I have different  rvdw and Coulomb Cut-offs
> rlist        = 0.9
> rcoulomb    = 0.9
> rvdw        = 1.4
>
> The following is error Message
>
> The VdW and Coulomb cut-offs are different, whereas the Verlet scheme only supports equal cut-offs
> For more information and tips for troubleshooting, please check the GROMACS
>

The error message here is quite clear.  You cannot run with a twin-range 
interaction scheme on GPU.

-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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