On Thu, Sep 7, 2017 at 3:25 PM, vijayakumar gosu <vijayakumarg...@gmail.com> wrote:
> Hi, > > I have installed gromacs 5.1 in server which has 4 nodes each with 40 cpus. > I am allotted to use only 2 nodes with 80 cpus. after installation when i > did sample md run only 20 cpus are being utilized. How can I fully utilize > the all 80 CPUs for mdrun. > > I have used below cmake command for the installation > > cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=OFF > -DREGRESSIONTEST_PATH=/BiO/BioTools/regressiontests-5.1.1 -DGMX_GPU=ON > -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda > -DCMAKE_INSTALL_PREFIX=/Bio/BioTools/gromacs > > I have not seen any errors during installation. > You should go ahead and just install 2016.3 instead of 5.1. What is your exact command when you run mdrun? -- James "Wes" Barnett Postdoctoral Research Scientist Department of Chemical Engineering Kumar Research Group <http://www.columbia.edu/cu/kumargroup/> Columbia University w.barn...@columbia.edu http://wbarnett.us -- 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.