[gmx-users] Gromacs installation on GPU
pall.szilard at gmail.com
Tue Aug 9 23:25:30 CEST 2016
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
> 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.
> 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
> 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:
> 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.
> Gromacs Users mailing list
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users