[gmx-users] creating mdrun_mpi with cmake

[chris.neale at utoronto.ca]

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

http://www.gromacs.org/Developer_Zone/Cmake#An_example_installation

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.
>

-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.