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
