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

[Mark Abraham]

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 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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