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

[George Patargias]

Hello

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
cards:

- 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
GMX_PREFER_STATIC_LIBS=ON)

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:

http://www.nvidia.com/object/cuda-mac-driver.html

Or is something else that we need to do?

Many thanks in advance.
George


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

Office: +302106597568

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