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

[Timothy Hurlburt]

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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