Hello Everyone, I recently started to explore GROMACS (switching over from AMBER) and need some help understanding how to launch GPU+CPU simulations.
GROMACS 5.0.6 was compiled with the following cmake arguments: cmake .. -DGMX_BUILD_OWN_FFTW=ON -DCUDA_TOOLKIT_ROOT_DIR=/cm/shared/apps/cuda70/toolkit/7.0.28 -DGMX_MPI=ON -DCMAKE_INSTALL_PREFIX=/home/parker.dewaal/applications/gromacs-5.0.6 -DGMX_GPU=ON Now I would like to run a simulation on a box with 28 CPU cores and 2 titan K80s (4 GPU threads), what would be the difference between running the following: Mdrun Mdrun –ntmpi 4 –ntomp 7 Mpirun –np 4 mdrun_mpi Cheers, Parker -- 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.
