[gmx-users] Parallel running of mdrun

Chris Neale chris.neale at utoronto.ca
Thu Feb 5 00:34:52 CET 2009

I get one line like the following for each core in an mpi job:
 5723 ?        RL     0:38 /work/cneale/exe/gromacs-4.0.2/exec/bin/mdrun_mpi -deffnm ./md5_running/s6117B2_md5 -cpt 600
 5724 ?        RL     0:39 /work/cneale/exe/gromacs-4.0.2/exec/bin/mdrun_mpi -deffnm ./md5_running/s6117B2_md5 -cpt 600

And you mean mdrun_mpi right?


-- original message --

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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