[gmx-users] creating mdrun_mpi with cmake

Justin A. Lemkul jalemkul at vt.edu
Thu Jan 13 19:38:14 CET 2011

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.


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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