[gmx-users] using MPI

[Mark Abraham]

On 15/03/2012 2:50 PM, cuong nguyen wrote:
> Dear Gromacs users,
> I prepare to run my simulations on the supercomputer on single node 
> with 64 CPUs. Although I have seen on Gromacs Mannual suggesting to 
> use MPI to parellel, I still haven't understood how to use this 
> application and which commands I have to use. Please help me to deal 
> with this?

All you need to do is compile GROMACS with MPI (see installation 
instructions) and then use that mdrun as you would any other MPI program 
on your supercomputer (consult its documentation). For example 
http://www.gromacs.org/Documentation/Gromacs_Utilities/mdrun

Mark