[gmx-users] Gromacs installation on GPU

[Atila Petrosian]

Dear gromacs users,

I am installing gromacs in my system. My computational system is Rocks
6.1.1.

 I encountered with following:

[root at me build]# cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON -DGMX_GPU=ON

-- The C compiler identification is GNU 4.4.7
-- The CXX compiler identification is GNU 4.4.7
-- Check for working C compiler: /usr/bin/cc
-- Check for working C compiler: /usr/bin/cc -- works
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Detecting C compile features
-- Detecting C compile features - done
-- Check for working CXX compiler: /usr/bin/c++
-- Check for working CXX compiler: /usr/bin/c++ -- works
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Detecting CXX compile features
-- Detecting CXX compile features - done
-- 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:153 (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.

  1 NVIDIA GPU(s) found in the system:

  GeForce GTX 480

  Compute capability information not available, consult the NVIDIA website:

  https://developer.nvidia.com/cuda-gpus
Call Stack (most recent call first):
  CMakeLists.txt:185 (include)

-- Configuring incomplete, errors occurred!
See also "/home/host/nasb/gromacs-5.1.1/build/CMakeFiles/CMakeOutput.log".

I am beginner in the installation of gromacs as parallel and on GPU.

Please guide me to solve this problem.

Best,
Atila