[gmx-developers] libgromacs vs libgromacs_core?

Mark Abraham mark.j.abraham at gmail.com
Sat Sep 28 18:55:21 CEST 2013

On Sat, Sep 28, 2013 at 5:56 PM, Szilárd Páll <szilard.pall at cbr.su.se> wrote:
> Hi,
> I would like to bring up the topic of keeping mdrun lean and as
> dependency-free as possible (for HPC/exotic platforms).
> This has been discussed earlier, but I'm not sure what the decision
> was (AFAIK there wasn't any) and what the current direction is. The
> two possibilities discussed:
> - splitting libgromacs into libgromacs and libgromacs_core (where
> mdrun depends only on the latter which is as portable and lightweight
> as possible);
> - more of a workaround solution: allowing to build a stripped-down
> version of libgromacs that mdrun links against; this libgromacs may
> still be better called libgromacs_core to allow conflict-free
> installation of e.g. full non-MPI build + reduced MPI-enabled mdrun
> build in the same location.

What external dependencies do we have that are optional for mdrun and
cannot be turned off at CMake level?


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