[gmx-users] Parallel running of mdrun

Dallas B. Warren Dallas.Warren at pharm.monash.edu.au
Thu Feb 5 00:22:29 CET 2009

I must be missing something here.  Now we don't need to use the -np  
switch for grompp or mdrun, you simply specify with mpirun (4.0.3) eg

mpirun -np 4 mdrun -deffnm md_01

Doing that I end up with four separate processes.  Does that mean that  
the mdrun being used is not mpi enabled?

This is on a super computer system not compiled by myself.

Catch ya,
Dr Dallas Warren

A polar bear is a Cartesian bear that has undergone a polar  

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