[gmx-users] valid command line argument do i use by mdrun_mpi_d for 8 cores.

i want to install gromacs4.6.3 on 8 core. i use following command: CMAKE_PREFIX_PATH=/usr/local/openmpi/:/home/elahe/ComTools/fftw/ cmake .. -DGMX_MPI=ON -DGMX_THREAD_MPI=ON -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=ON -DCMAKE_INSTALL_PREFIX=/home/elahe/ComTools/gromacs

Re: [gmx-users] valid command line argument do i use by mdrun_mpi_d for 8 cores.

As far as I understand, if you have configured it correctly with that version, it will use all available cores unless you specify otherwise. The precise command for this escapes me for the moment but it is documented on the gromacs website. When you run mdrun it will tell you how many threads

Re: [gmx-users] valid command line argument do i use by mdrun_mpi_d for 8 cores.

You don't; you configure your MPI environment to have 8 ranks, which could be as simple as mpirun -np 8 mdrun_mpi. Generally you do not need double precision with GROMACS, unless you can say exactly why you need to trade away your simulation performance. Mark On Nov 29, 2013 9:15 PM, Mahboobeh