Thank you! Yes, I am able to run the 'dhfr-solv-PME.bench' benchmark with mdrun -s topol.tpr -testverlet
and it seems to be using the GPUs as well: --- 2 GPUs detected: #0: NVIDIA Tesla M2050, compute cap.: 2.0, ECC: yes, stat: compatible #1: NVIDIA Tesla M2050, compute cap.: 2.0, ECC: yes, stat: compatible 2 GPUs auto-selected to be used for this run: #0, #1 --- Best, Susan. On Oct 31, 2012, at 12:15 PM, Roland Schulz wrote: > 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 Susan Chacko Helix/Biowulf Staff -- 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
