[gmx-users] creating mdrun_mpi with cmake

chris.neale at utoronto.ca chris.neale at utoronto.ca
Thu Jan 13 20:29:43 CET 2011

Thanks for your help Justin. I have updated the instructions at:


with what has worked for me.

chris.neale at utoronto.ca wrote:
> Dear users:
> I have successfully compiled gromacs 4.5.3 with the description  
> posted here:  
> http://www.gromacs.org/Developer_Zone/Cmake#An_example_installation
> 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.


Other relevant options may or may not include:


I don't know what you've already found, but I've had to use all of  
these to get
a proper mdrun with a custom suffix (with -DGMX_DEFAULT_SUFFIX=OFF).

> 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).

That's my understanding, as well.


> Thank you,
> Chris.

More information about the gromacs.org_gmx-users mailing list