[gmx-users] multinode GPU mpi

[Parker de Waal]

Hi Everyone,

I’m trying to run GROMACS 5.0.6 over 2 nodes that each contain 2 K80 GPUs, however it seems that GROMACS is unable to see more than one node.

GROMACS was compiled with the following cmake arguments: cmake .. -DGMX_BUILD_OWN_FFTW=ON -DCUDA_TOOLKIT_ROOT_DIR=/cm/shared/apps/cuda70/toolkit/7.0.28 -DGMX_MPI=ON -DGMX_GPU=ON -DCMAKE_INSTALL_PREFIX=/home/parker.dewaal/applications/GPUmpi

And my PBS submission script can be found here: https://gist.github.com/anonymous/30e5f15373dd116dda41

When compiled without GPU support, everything works between nodes.

If anyone has any ideas I would greatly appreciate it.

Best,
Parker