[gmx-users] question re; building Gromacs 4.6

Susan Chacko susanc at helix.nih.gov
Tue Jan 29 16:39:47 CET 2013

Sorry for a newbie question -- I've built several versions of Gromacs in the
past but am not very familiar with the new cmake build system. 

In older versions, the procedure was:
- build the single-threaded version
- then build the MPI version of mdrun only. No need to build the other executables with MPI.

Is this still how it should be done, or should one just build everything once with MPI?

Likewise, if I want a separate GPU version (only a few nodes on our cluster have GPUs), do I build the whole tree separately with -DGMX_GPU=ON, or just a GPU-enabled version of mdrun?

Thanks for any suggestions,

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