On Apr 7, 2009, at 6:05 AM, Bernhard Knapp wrote:
[bknapp@quoVadis04 testSet]$ mpirun -np 8 -machinefile /home/bknapp/
scripts/machinefile.txt mdrun -np 8 -nice 0 -s
1fyt_PKYVKQNTLELAT_bindingRegionsOnly.md.tpr -o
1fyt_PKYVKQNTLELAT_bindingRegionsOnly.md.trr -c
1fyt_PKYVKQNTLELAT_bindingRegionsOnly.md.pdb -g
1fyt_PKYVKQNTLELAT_bindingRegionsOnly.md.log -e
1fyt_PKYVKQNTLELAT_bindingRegionsOnly.md.edr -v
I don't know anything about gromacs, but is that above command right?
You're using both "mpirun -np 8" *and* "mdrun -np 8" -- are they
supposed to be used together like that?
--
Jeff Squyres
Cisco Systems
