Sorry to hear that, as I have had the same problem for over four months (OpenMM 3+, Gromacs 4.5.4+, Cuda 4, etc.). No one ever got back to me, and I just abandoned Gromacs for Amber (who's GPU accelerated code base compiles and works).
I would be interested to hear if the intervening time, if a plan had been hatched to make the GPU code production quality. If that has indeed happened. Matthew On Fri, Jan 27, 2012 at 9:18 AM, Ben Hall <benjamin.a.h...@ucl.ac.uk> wrote: > Hi > > I've been attempting to use the GPU enabled version of gromacs to run > implicit solvent simulations, but I've run into an odd problem. I have > downloaded and can run the benchmark simulations from the gromacs website, > and reproduce the speeds reported there. However, when I edit the MDP > files to write out data both the xtc and trr files contain junk data- the > first frame is correct but every coordinate in the following frames is the > same. These same MDP files work on the GPU disabled (default) gromacs and > produce reasonable trajectories. As the simulations aren't crashing I > assume that the issue relates to writing specifically; has anyone observed > the same problem, and is there a workaround or patch? > > The versions of each piece of software used are > gromacs 4.5.5 > openmm 3.1.1 > cuda 4.0 > and all compiled using intel compiler version 11.1/072 > > Thanks in advance > > Ben > > > -- > Dr Benjamin A Hall > Centre for Computational Science, Department of Chemistry, UCL > benjamin.a.h...@ucl.ac.uk > > > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
