[gmx-users] run gromacs on a single machine with mutiple CPUs

Seaclear Theory oceanclear at gmail.com
Thu Dec 21 08:32:38 CET 2006

On 12/20/06, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> Seaclear Theory wrote:
> > Hi! All,
> >
> > I have a linux server with 4 CPUs. How can I run gromacs on all CPUs?
> > The gromacs manual has very limit information. And it does not works.
> So which part of the manual section entitled "Running GROMACS in
> parallel" doesn't work?

What I want is to  run  gromacs  on a signle  machine with multiple

In "A.5 Running GROMACS in parallel"
"If you have a single machine with multiple processors you don't have to use
the mpirun command,
but you can do with an extra option to mdrun:
% mdrun -np 8 -s topol -v -N 8
In this example MPI reads the first option from the command line. Since
mdrun also wants to
know the number of processes you have to type it twice."

> I installed Lam/mpi and compile gromacs with mpi. Thanks lot!
> Have you read the man pages for grompp and mdrun closely?
> Mark
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