[gmx-users] 4.6 development version

Szilárd Páll szilard.pall at cbr.su.se
Fri Mar 16 12:26:26 CET 2012

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."

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


On Thu, Mar 15, 2012 at 10:33 AM, SebastianWaltz
<sebastian.waltz at 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
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