Hi Netaly, Although I do not know the exact reason of the failure, after skimming through your command, I think that you probably need to assign absolute path to CMAKE_INSTALL_PREFIX and have access to the internet for downloading REGRESSIONTEST and FFTW package.
If you are new to GROMACS, I recommend installation from simple case, such as only CPU no GPU. Only after successfully installing CPU only version GROMACS, run to the next level CPU+GPU. This step-by-step installation practice can give you a feeling of choosing CMake options. Cheers, Du, Yu PhD Student, Shanghai Institute of Organic Chemistry 345 Ling Ling Rd., Shanghai, China. Zip: 200032, Tel: (86) 021 5492 5275 ________________________________ From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Netaly Khazanov <neta...@gmail.com> Sent: Sunday, April 26, 2020 15:38 To: Discussion list for GROMACS users <gmx-us...@gromacs.org> Subject: [gmx-users] gromacs installation (2020&2019) Dear All, I am trying to install gromacs 2020 and 2019 versions on CentOS release 6.10 (Final) linux system. I passed throuht cmake compilation. Using command cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=on -DCMAKE_INSTALL_PREFIX=gromacs2020 -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-9.0 -DGMX_FFT_LIBRARY=fftw3 -DCMAKE_C_COMPILER=/opt/rh/devtoolset-6/root/usr/bin/cc -DCMAKE_CXX_COMPILER=/opt/rh/devtoolset-6/root/usr/bin/g++ -DCUDA_HOST_COMPILER=/opt/rh/devtoolset-6/root/usr/bin/g++ I've used gcc 5 version (tried also 6 version) However, I am struggling through make execution : in gromacs 2019 - [ 37%] Built target libgromacs_generated [ 37%] Built target libgromacs_external Scanning dependencies of target gpu_utilstest_cuda [ 37%] Linking CXX shared library ../../../../lib/libgpu_utilstest_cuda.so [ 37%] Built target gpu_utilstest_cuda in gromacs 2020- [ 27%] Built target linearalgebra [ 27%] Built target scanner [ 27%] Built target tng_io_obj [ 27%] Built target modularsimulator It just stuck on the line and doesn't continue to run. Any suggestions will be appreciated. Thanks in advance. -- Netaly -- 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. -- 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.
