Hi, On Fri, May 4, 2018 at 6:43 PM paul buscemi <pbusc...@q.com> wrote:
> > > I’ve been struggling for a for several days to get Gromacs-2018 to use my > GPU. I followed the INSTALL instructions ( several times ! ) that are > provided in the 2018 tarball > > I know that the GPU ( GTX1080) is installed properly in that it works > with Schrodinger and the Nvidia self tests. Gromacs runs the MD from the > University of Baltimore lysozyme example normally > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/ > < > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/> > but only on the 8 threads of the CPU > The tutorial explicitly addresses this. See http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/08_MD.html > Make test indicates that it sees the GPU, but > > 1) is there a way to definitively determine if the make commands were run > properly or that Gromacs was installed properly with the GPU > To know that a simulation ran on the GPU, you must inspect the log file that it wrote. > 2) for a linux desktop system with one GPU, a/the proper command to run > the lysozyme . I ask since there is indication that with one GPU (0) it > will be dedicated to graphics. > If the display is sharing the GPU, then it shares the GPU (and performance of either the display or the simulation might be affected). With only one GPU, there's no option (unless your motherboard has a built-in GPU that you'd prefer to use for the display). > 3) is there an up to data set of install instructions for Gromacs 2018 > and Nvidia 9.1 toolkit, 384.11 drivers ? > No, there's nothing unusual about that, so the generic instructions apply. Mark > > Regards > Paul > -- > 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.
