[gmx-users] Parallel run on a Quad Core

Mark Abraham Mark.Abraham at anu.edu.au
Sun Dec 21 13:41:21 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.

Please start by searching the mailing list, or consulting the 
documentation for grompp, (e.g. grompp -h). This question has come up 
about every fortnight since GROMACS 4 was released. -np is no longer a 
valid option.


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