[gmx-developers] libgromacs vs libgromacs_core?

Teemu Murtola teemu.murtola at iki.fi
Sat Sep 28 20:05:44 CEST 2013


On Sat, Sep 28, 2013 at 6:56 PM, Szilárd Páll <szilard.pall at cbr.su.se>wrote:

> 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.

Just as a remark, the second option is already implemented (very roughly)
in https://gerrit.gromacs.org/#/c/2571/. I have nothing against a more
elaborate solution, but that requires some concreteness to what would the
concrete restrictions be, how to deal with utility code used by both mdrun
and tools, and how to actually do the split (technically won't be a
problem, but more on the logic level: do we, e.g., want/allow to sacrifice
some features of the "full" mdrun in the "reduced" version). The last time
this was discussed, I think I wrote a long e-mail (or perhaps a comment in
Redmine, can't remember) to enumerate some points that need to be
considered, with the result that the discussion died immediately... I can
try to look that up if people are really interested.

Best regards,
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