[gmx-users] Gromacs 4.5.7 compatibility with Titan X GPU

[Mark Abraham]

Hi,

Unfortunately that version of GROMACS hasn't been tested or supported in
well over five years, so probably it is simply incompatible with modern
GPUs. You could try explicit solvent in modern GROMACS, which might be
comparably fast with that old version :-) Or AMBER if you really need
implicit solvent.

Mark

On Thu, 8 Aug 2019 at 16:42, Timothy Hurlburt <timothy.hurlburt at uoit.net>
wrote:

> Any feedback would be appreciated.
> Thank you.
>
> On Fri, Aug 2, 2019 at 11:29 AM Timothy Hurlburt <
> timothy.hurlburt at uoit.net>
> wrote:
>
> > Hi,
> > I am trying to install GPU accelerated Gromacs 4.5.7 for use with
> implicit
> > solvent.
> > I am using an Nividia GM200 [GeForce GTX TITAN X] GPU.
> >
> > When I tried to install Gromacs with CUDA toolkit 3.1 and OpenMM 2.0 I
> get
> > this error: "SetSim copy to cSim failed invalid device symbol openMM".
> > -Based on this discussion
> >
> https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2013-January/077622.html
> > I presumed toolkit 3.1 is not compatible with my gpu so I tried toolkit
> > 7.5.
> >
> > I installed Gromacs with CUDA toolkit 7.5 and OpenMM 2.0 without fatal
> > errors. However when I tried mdrun-gpu I got this fatal error: "The
> > requested platform "CUDA" could not be found."
> >
> > I ran these commands
> > export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/local/cuda/lib64"
> > export CUDA_HOME=/usr/local/cuda
> > mdrun-gpu -s run.tpr -deffnm run -v
> >
> > Then I got this error message
> > Fatal error:
> > The requested platform "CUDA" could not be found.
> > For more information and tips for troubleshooting, please check the
> GROMACS
> > website at http://www.gromacs.org/Documentation/Errors
> >
> > I am not sure if my GPU is incompatible or whether I am missing some
> flags.
> > Any help would be greatly appreciated.
> >
> > Thanks
> >
> >
> >
> >
> >
> >
> >
> >
> >
> --
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