The docs actually tells you: "Native GPU acceleration is supported with the verlet cut-off scheme (not with the group scheme) with PME, reaction-field, and plain cut-off electrostatics." (http://www.gromacs.org/Documentation/Parallelization_and_acceleration#GPU_acceleration)
Use the cutoff-scheme = verlet mdp option, but before you start number crunching make sure to read the docs carefully! Cut-off schemes: http://www.gromacs.org/Documentation/Cut-off_schemes -- Szilárd On Thu, Mar 15, 2012 at 10:33 AM, SebastianWaltz <sebastian.wa...@physik.uni-freiburg.de> wrote: > Dear Gromacs user, > > since a few days we try to get the heterogeneous parallelization on a Dell > blade server with Tesla M2090 GPUs to work using the worksheet on the page: > > http://www.gromacs.org/Documentation/Acceleration_and_parallelization > > we only get the OpenMM pure GPU version with mdrun-gpu running. Actually is > the heterogeneous parallelization already working in the development version > you can download using the link on the page: > > http://www.gromacs.org/Developer_Zone/Roadmap/GROMACS_4.6 > > and how can we get it running? Just adding the CMake variable GMX_GPU=ON > when compiling mdrun did not enable the heterogeneous parallelization. > > We want to use the heterogeneous parallelization used in the 4.6 version to > find out which is the optimal GPU/CPU ratio for our studied systems, since > we soon have to buy machines for the upgrade of our cluster. > > Thanks a lot > > yours > > Sebastian > > > > > -- > 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
