[gmx-users] Compiling GMX for GPU

[Alex]

Hi all,

I am setting up my local box to get GPU acceleration. This is Mint 17.1
(latest Ubuntu kernel).

Here is what I am doing:

sudo dpkg -i cuda-repo-ubuntu1404-7-0-local_7.0-28_amd64.deb
apt-get update
apt-get upgrade

Then, compiling GMX 5.0.5 with -DGMX_GPU=on. Here is what I get:

...

-- Looking for NVIDIA GPUs present in the system

-- Number of NVIDIA GPUs detected: 1

CUDA_TOOLKIT_ROOT_DIR not found or specified

-- Could NOT find CUDA (missing:  CUDA_TOOLKIT_ROOT_DIR
CUDA_NVCC_EXECUTABLE CUDA_INCLUDE_DIRS CUDA_CUDART_LIBRARY) (Required is at
least version "4.0") CMake Error at cmake/gmxManageGPU.cmake:145 (message):

  mdrun supports native GPU acceleration on NVIDIA hardware with compute

  capability >= 2.0 (Fermi or later).  This requires the NVIDIA CUDA
toolkit,

  which was not found.  Its location can be hinted by setting the

  CUDA_TOOLKIT_ROOT_DIR CMake option (does not work as an environment

  variable).  The typical location would be /usr/local/cuda[-version].  Note

  that CPU or GPU acceleration can be selected at runtime.

...

It seems like the entire library is missing! Note: I was able to compile
without CUDA before on the same system, everything worked fine. Any
suggestions?

Thanks,

Alex