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
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