Hi, you can use the tpr files from the tgz if you use the non-implicit "solv" (preferable PME) test.
Roland On Wed, Oct 31, 2012 at 10:37 AM, Susan Chacko <sus...@helix.nih.gov> wrote: > > Hi all, > > I wanted to test the built-in support in Gromacs 4.6 (non-OpenMM) for GPUs. > I downloaded the latest git version and it built successfully, appears > to link the right CUDA libraries etc. > > I tried testing it with the Gromacs GPU benchmark suite > (http://www.gromacs.org/@api/deki/files/128/=gromacs-gpubench-dhfr.tar.gz) > > The output md.log file reports: > ---- > […] > NOTE: GPU(s) found, but the current simulation can not use GPUs > To use a GPU, set the mdp option: cutoff-scheme = Verlet > (for quick performance testing you can use the -testverlet option) > ---- > > So I tried 'mdrun -s topol.tpr -testverlet' and got: > ------------------------------------------------------- > Program mdrun, VERSION 4.6-dev > Source code file: /usr/local/src/gromacs/gromacs/src/kernel/runner.c, > line: 700 > > Fatal error: > Can only convert old tpr files to the Verlet cut-off scheme with 3D pbc > For more information and tips for troubleshooting, please check the GROMACS > website at http://www.gromacs.org/Documentation/Errors > ------------------------------------------------------- > > Does anyone have a test set that I can use to check the performance of > Gromacs 4.6 on GPUs? I'm more of a sysadmin than a computational chemist, > so I'm sort of reliant on the provided benchmark suites. > > Any suggestions welcomed and appreciated, > Susan. > > > -- > 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 > > > > > -- ORNL/UT Center for Molecular Biophysics cmb.ornl.gov 865-241-1537, ORNL PO BOX 2008 MS6309 -- 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
