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.hurlb...@uoit.net> wrote: > Any feedback would be appreciated. > Thank you. > > On Fri, Aug 2, 2019 at 11:29 AM Timothy Hurlburt < > timothy.hurlb...@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 > > > > > > > > > > > > > > > > > > > -- > 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. > -- 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.