[gmx-users] creating mdrun_mpi with cmake

chris.neale at utoronto.ca chris.neale at utoronto.ca
Thu Jan 13 19:29:35 CET 2011

Dear users:

I have successfully compiled gromacs 4.5.3 with the description posted  

How do I compile the mpi version of mdrun? I tried simply adding  
openmpi libraries to my paths, but this was not enough. Is there a  
special cmake flag? I could not find on one the internet.

Second, Do I even need to compile with mpi in gromacs 4.5.3? It seems  
to me that non-mpi mdrun can do this with threads (at least over cores  
on a single box).

Thank you,

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