[gmx-users] 4.6 development version

lloyd riggs lloyd.riggs at gmx.ch
Thu Mar 15 11:06:05 CET 2012

You guys should hit up UniZurich, the have a series of 1024 CPUs in combination with several hundred GPU's in a cluster system.  You could then test out some things, including scalability etc...


Stephan Lloyd Watkins

-------- Original-Nachricht --------
> Datum: Thu, 15 Mar 2012 10:33:11 +0100
> Von: SebastianWaltz <sebastian.waltz at physik.uni-freiburg.de>
> An: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Betreff: [gmx-users] 4.6 development version

> 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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