[gmx-users] 4.6 development version

SebastianWaltz sebastian.waltz at physik.uni-freiburg.de
Thu Mar 15 10:33:11 CET 2012

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:


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:


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



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