[gmx-users] creating mdrun_mpi with cmake

[Justin A. Lemkul]

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.
> 

-DGMX_MPI=ON

Other relevant options may or may not include:

-DGMX_DEFAULT_SUFFIX
-DMPI_COMPILER
-DMPI_INCLUDE_PATH

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.

-Justin

> Thank you,
> Chris.
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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