[gmx-users] compiling with the PGI compiler

[Szilárd Páll]

On Thu, Dec 1, 2011 at 4:49 PM, Teemu Murtola <teemu.murtola at cbr.su.se> wrote:
> On Thu, Dec 1, 2011 at 16:46, Szilárd Páll <szilard.pall at cbr.su.se> wrote:
>>> With the pgi compiler, I am most concerned about this floating point
>>> overflow warning:
>>>
>>> ...
>>> [ 19%] Building C object src/gmxlib/CMakeFiles/gmx.dir/trajana/trajana.c.o
>>> [ 19%] Building C object
>>> src/gmxlib/CMakeFiles/gmx.dir/trajana/centerofmass.c.o
>>> [ 19%] Building C object src/gmxlib/CMakeFiles/gmx.dir/trajana/nbsearch.c.o
>>> PGC-W-0129-Floating point overflow. Check constants and constant expressions
>>> (/home/nealechr/exe/pgi/gromacs-4.5.4/source/src/gmxlib/trajana/nbsearch.c:
>>> 166)
>>
>> That looks like a bug, in case of real==float HUGE_VALF should be used
>> instead of HUGE_VAL.
>
> I'll fix that; I think the best solution is to use GMX_REAL_MAX, as
> HUGE_VALF isn't in C89, and might fail to compile, e.g., on Windows...
> I think that on most implementations, HUGE_VAL equals infinity, and
> thus works even in this context, but apparently not on all.
>
> And as Szilard said, this doesn't affect mdrun, only g_select at the
> moment. Depending a bit on what the compiler does, it might even work
> correctly despite the warning.

Great! I was about to submit the same fix to Gerrit, good that I checked back...

--
Szilárd


> Teemu
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists