[gmx-users] mdrun on GPU

[Justin Lemkul]

On 4/26/13 10:50 AM, Juliette N. wrote:
> Hi all,
>
> I am going to use 4.6 version of gmx on GPU. I am not sure of the mdrun
> command though. I used to use mpirun -np 4 mdrun_mpi -deffnm .. in 4.5.4.
> Can I use the same command line as before for mdrun or other tools?
>

Please read through the documentation here first:

http://www.gromacs.org/Documentation/Acceleration_and_parallelization

The exact details depend on the configuration of your hardware.

-Justin

-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================