[gmx-users] Re: mdrun_mpi command [Xavier pls]
xieyh at hkusua.hku.hk
Fri Jun 18 20:46:14 CEST 2004
As you said, I should use the command:
mpirun -np 16 mdrun_mpi -np 16 -v -s em -e em -o em -c after_em
Is it exact? Because it is my first time to use Gromacs with MPI version.
Thanks a lot!
> Dear all:
> I need to execute Gromacs with MPI version, for example, in common PC
> with 1 CPU, we use the following command to make MD running.
> mdrun -v -s em -e em -o em -c after_em.
> What is the corresponding command with "mdrun_mpi"? assuming I use 16
> parallel CPUs.
mpirun -np 16 mdrun_mpi
> Another question: can I use "mdrun -np 16 -v -s em...." to replace
> "mdrun_mpi", are both the same?
You just ahve to compile gromacs with the option mpi on (--enable-mpi)
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