[gmx-users] GPU version of GROMACS 4.6 in MacOS cluster

George Patargias gpat at bioacademy.gr
Thu Feb 28 16:52:51 CET 2013


We are trying to install the GPU version of GROMACS 4.6 on our own
MacOS cluster. So for the cluster nodes that have the NVIDIA Quadro 4000

- We have downloaded and install the MAC OS  X CUDA 5.0 Production Release
from here: https://developer.nvidia.com/cuda-downloads

placing the libraries contained in this download in /usr/local/cuda/lib

- We have managed to compile GROMACS 4.6 linking it statically with these
CUDA libraries and the MPI libraries (with BUILD_SHARED_LIBS=OFF and

Unfortunately, when we tried to run a test job with the generated
mdrun_mpi, GROMACS reported that it cannot detect any CUDA-enabled
devices. It also reports 0.0 version for CUDA driver and runtime.

Is the actual CUDA driver missing from the MAC OS  X CUDA 5.0 Production
Release that we installed? Do we need to install it from here:


Or is something else that we need to do?

Many thanks in advance.

Dr. George Patargias
Postdoctoral Researcher
Biomedical Research Foundation
Academy of Athens
4, Soranou Ephessiou
115 27

Office: +302106597568

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