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

[Timothy Hurlburt]

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