Hi Dears Gromacs Developers and users I want to install gromacs in Fedora core 25.
My Computer Specifications are as follows: (base) [sn@localhost ~]$ which nvcc /usr/bin/nvcc (base) [sn@localhost ~]$ nvcc --version nvcc: NVIDIA (R) Cuda compiler driver Copyright (c) 2005-2016 NVIDIA Corporation Built on Tue_Jan_10_13:22:03_CST_2017 Cuda compilation tools, release 8.0, V8.0.61 (base) [sn@localhost ~]$ nvidia-smi Wed Mar 13 08:09:56 2019 +-----------------------------------------------------------------------------+ | NVIDIA-SMI 378.13 Driver Version: 378.13 | |-------------------------------+----------------------+----------------------+ | GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. ECC | | Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. | |===============================+======================+======================| | 0 GeForce GTX 650 Ti Off | 0000:01:00.0 N/A | N/A | | 20% 32C P8 N/A / N/A | 220MiB / 980MiB | N/A Default | +-------------------------------+----------------------+----------------------+ +-----------------------------------------------------------------------------+ | Processes: GPU Memory | | GPU PID Type Process name Usage | |=============================================================================| | 0 Not Supported | +-----------------------------------------------------------------------------+ (base) [sn@localhost ~]$ For installation, I enter the following commands: (base) [sn@localhost ~]$ wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-2019.1.tar.gz ... 2019-03-12 18:17:18 (308 KB/s) - ‘gromacs-2019.1.tar.gz’ saved [33435278] (base) [sn@localhost ~]$ tar -xzf gromacs-2019.1.tar.gz (base) [sn@localhost ~]$ mv gromacs-2019.1.tar.gz gromacs-2019.1 (base) [sn@localhost ~]$ cd ./gromacs-2019.1/ (base) [sn@localhost gromacs-2019.1]$ cmake --version cmake version 3.6.2 (base) [sn@localhost gromacs-2019.1]$ mkdir build (base) [sn@localhost gromacs-2019.1]$ mkdir bin (base) [sn@localhost gromacs-2019.1]$ cd build/ (base) [sn@localhost build]$ ccmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON ... Page 1 of 1 BUILD_SHARED_LIBS ON BUILD_TESTING ON CMAKE_BUILD_TYPE Release CMAKE_INSTALL_PREFIX /home/sn/gromacs-2019.1/bin CMAKE_PREFIX_PATH CUDA_TOOLKIT_ROOT_DIR /usr/bin ---------------------------> Note: I address to location of nvcc GMXAPI OFF GMX_BUILD_MDRUN_ONLY OFF GMX_CLANG_CUDA OFF GMX_DEFAULT_SUFFIX ON GMX_DOUBLE OFF GMX_ENABLE_CCACHE OFF GMX_EXTERNAL_TNG OFF GMX_EXTERNAL_ZLIB OFF GMX_FFT_LIBRARY fftw3 GMX_GPU ON GMX_HWLOC AUTO GMX_MIMIC OFF GMX_MPI OFF GMX_OPENMP ON GMX_QMMM_PROGRAM None GMX_SIMD AUTO GMX_THREAD_MPI ON GMX_USE_OPENCL OFF GMX_USE_TNG ON GMX_X11 OFF ImageMagick_EXECUTABLE_DIR /usr/bin ... Press [c] to configure ... I get the following error message: ... CMake Error at cmake/gmxManageNvccConfig.cmake:194 (message): CUDA compiler does not seem to be functional. Call Stack (most recent call first): cmake/gmxManageGPU.cmake:204 (include) CMakeLists.txt:590 (gmx_gpu_setup) How should I define "CUDA_TOOLKIT_ROOT_DIR"? Please guide me, Shahrokh Shahrokh Nasseri Assistant Professor of Medical Physics Department and Research Center of Medical Physics Mashhad University of Medical Sciences Mashhad, Iran Tel: +98 513 8002328 Fax: +98 513 8002 320 e-mail: naser...@mums.ac.ir, shahrokh.nass...@gmail.com -- 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-requ...@gromacs.org.