[gmx-users] Parallel run on a Quad Core

Justin A. Lemkul jalemkul at vt.edu
Sun Dec 21 13:35:09 CET 2008

Chitrita Dutta Roy wrote:
> Thanks to all for helping me previously.
> Now i am unable to arrange the .tpr file for position restraint mdrun on 
> a quad core as in version 4.0.2 grompp -np is not a valid comand can 
> anybody help me in building a tpr file for parallel run on 4 cores of a 
> quad core machine .I have installed gromacs using Open MPI Library and 
> my files are suffixed as _mpi.

There is no need for grompp -np in 4.0 and above, as has been discussed several 
times on this list.  Then execute mdrun as usual.


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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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