[gmx-developers] Gromacs

David Evans david.evans at ulsop.ac.uk
Thu Jul 14 16:01:00 CEST 2005

I'm not sure if you're asking a simple question or an advanced one :)
Clusters normally have load-management/queue software to deal
with this sort of thing, something like openpbs or sun grid engine.

If you're familiar with all that and are trying to do something cleverer,
then you probably need to give more details.


Michael Bajomo wrote:

> Hi Guys,
> Sorry to sound like a green horn but I need help on the following 
> execution:
> 1.   Feed mdrun input files i.e. '.tpr' files, from a server to each 
> node on a cluster.
> 2. Take the output files i.e. the trajectory files, from each node and 
> then send them back to the server to be processed.
> =================================================
> I am thinking about using MPI instead of TCP/IP, is this a good idea? 
> How would I set up Gromacs for this?
> Kind regards
> Mike
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