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

Hardy, Adam ah259 at hw.ac.uk
Fri Nov 29 22:07:50 CET 2013


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 it is using.

On 29 Nov 2013 20:17, Mahboobeh Eslami <mahboobeh.eslami at yahoo.com> wrote:
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
is it correct?
What command do I use to use 8 cores? which valid command line argument do i use by mdrun_mpi_d for 8 cores.
thanks a lot
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