[gmx-developers] libgromacs vs libgromacs_core?

Mark Abraham mark.j.abraham at gmail.com
Sat Sep 28 20:06:17 CEST 2013

On Sat, Sep 28, 2013 at 7:48 PM, Szilárd Páll <szilard.pall at cbr.su.se> wrote:

>> This is an important point, but doesn't Jenkins help by compiling with older
>> compilers as well as state of the art?
> Not really - at least not in the current setup. We do not and probably
> will not include in our builds compilers like pgi, pathscale, xlc,
> Fujitsu C compiler, and other embedded compilers. It's not entirely
> trivial to predict what the future is e.g. if Tilera come up with a
> promising HPC platform or the IBM + NVIDIA (ref: Open Power) marriage
> results in a new fancy machine (which are not out of the question, not
> even in the 12 months time-frame), it may take quite some effort to
> strip away the portability bottlenecks just to compile mdrun on such a
> machine, let alone start optimizing for it.

I think our portability and language requirements are so conservative
that discussing the hypothetical scenario of putative non-portable
code in GROMACS coping badly with unknown non-standard-compliant
hardware/compiler/libraries is not going to help us at this time. The
general problem is unsolvable. We're good at solvable problems when we
know we have them.


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