[gmx-users] question re; building Gromacs 4.6

Mark Abraham mark.j.abraham at gmail.com
Tue Jan 29 17:00:46 CET 2013

On Tue, Jan 29, 2013 at 4:39 PM, Susan Chacko <susanc at helix.nih.gov> wrote:

> 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?

You can still follow this workflow if you need mdrun with real MPI to run
on your hardware (i.e. multiple physical nodes with network connections
between them).

> 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?

Only mdrun is GPU-aware, so that's all you'd need/want. I'll update the
installation instructions accordingly. Thanks!


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