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
--
==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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