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 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
