[gmx-users] To invoke GPU in gromacs version 4.6.4
mark.j.abraham at gmail.com
Mon Mar 6 09:58:57 CET 2017
Yes, you need to install GROMACS with GPU support, and you should do so
with a more recent version that is still supported, has fewer bugs, and
runs faster, eg http://manual.gromacs.org/documentation/
On Mon, Mar 6, 2017 at 9:03 AM Alex <nedomacho at gmail.com> wrote:
> Well, the info you received is sufficient to figure out what happened.
> Install latest CUDA driver, install the latest version of Gromacs with
> GPU support.
> Files do not get attached here and your mdp is irrelevant in this case
> On 3/6/2017 12:42 AM, vinshal shalini wrote:
> > i am trying to invoke GPU for my final mdrun step using the command
> > mdrun -v -deffnm md -gup_id
> > Got the following : GPU ID string set, but mdrun was compiled
> > GPU support.
> > I have also included cutoff-scheme = Verlet in the md.mdp file. Kindly
> > me to troubleshoot this issue.
> > Thanks
> > Shalini.M
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