[gmx-users] Gromacs installation on GPU

[Szilárd Páll]

On Tue, Aug 9, 2016 at 2:06 PM, Atila Petrosian
<atila.petrosian at gmail.com> wrote:
> 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")

^^^
There's the issue. You need to tell the build system where CUDA is,
e.g. by setting the CUDA_TOOLKIT_ROOT_DIR environment variable.

--
Szilárd

> 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
> --
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