[gmx-users] GROMACS parallel set up Questions.

[Mark Abraham]

Subhrangshu Supakar wrote:
> Dear All,
> I have a few questions about installing gromacs in a parallel set up:
> I am planning to use a parallel system consisting of 4 x3650 boxes 
> connected to each other with a gigabit switch and the same OS installed 
> in all the three. The MPI would be LAM/MPICH and the boxes will use 
> their own HDDs. GROMACS will be installed in all of them with the mpi 
> option.
> Now, does GROMACS (mdrun) write the output files on NODE0 only? 

No.

> Do I 
> have to copy the run input files to all the boxes?

Each MPI process needs to run the same executable with the same input 
file - both need to be on a file system visible to the processor.

> It would be of great help to me if somebody can suggest a particular 
> type of cluster setup procedure (if any) suitable for running GROMACS .

Mark