[gmx-users] mdrun on GPU

Justin Lemkul jalemkul at vt.edu
Fri Apr 26 17:04:03 CEST 2013

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:


The exact details depend on the configuration of your hardware.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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