[gmx-users] testing Gromacs 4.6 (git version) on GPUs

[Roland Schulz]

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 <susanc at 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.
>
>
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