Hey Netaly, are you trying to install Gromacs 2019 and 2020 at the same time? If not a couple of things to keep in mind. Be sure before installing Gromacs you have all the utilities that Gromacs use, compilers, etc and that their versions are supported. I saw you are trying to install it for GPU, for that you need to install first the cuda toolkit versión for your linux. Now if you are installing Gromacs in an Ubuntu virtual machine on windows this is going to be a big problem. So for this case my recommendation is install it without GPU. Follow the instructions for installation in the website. Should work perfectly. Kindly, Lazaro
On Sun, Apr 26, 2020 at 12:07 PM Yu Du <ydu-...@outlook.com> wrote: > 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. > -- 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.
