[gmx-developers] CFLAGS for ppc, etc. with CMake

[Roland Schulz]

Hi,

the CFLAGS are set correctly to -fastsse for PGI.

But while testing this I found a few problems with cmake (I haven't used it
for a while - usually use automake).
All not critical since automake is still available as alternative. Just
writing this here to report what I find less convenient than with automake
and what probably should be improved before automake is removed.

It doesn't automatically set Acceleration to SSE. This isn't implemented
yet, right?

If one needs to specify the location of FFTW manually it is a little bit
confusing. It would be good if after the error about the missing fftw is
shown, that than one is able to enter that location to FFTW without going to
the advanced settings. Also the description for the
FFTW configuration fields for include/lib (FFTW3_INCLUDE_DIR,
FFTW3_LIBRARIES) says "Path to .." . But it wants the -I/-L with the
argument. Thus the full argument not only the path.

On Cray it is difficult to compile without their mpicc wrapper. And cmake
doesn't detect all the libraries automatically (which I didn't expect). It
would be much easier if it would just use the mpicc wrapper instead trying
to find the libraries. If there is some advantage on other systems to not
use the wrapper than at least it would be helpful if one could select that
one doesn't want any MPI_INCLUDE_PATH oder MPI_LIBRARY. If one sets those to
empty it tries to auto-detect again in the next step and then one gets again
the wrong values.

I can't test the xlc flags because the one machine I have access to with xlc
doesn't have cmake installed.

Roland

On Thu, Jul 1, 2010 at 11:43 AM, Sander Pronk <pronk at cbr.su.se> wrote:

> Thanks!
> I've implemented automatic flags for pgi and xlc (CMake doesn't appear to
> be able to detect pathscale); could you (or somebody else) test these,
> perhaps?
>
> Sander
>
>
> On Jun 30, 2010, at 23:39 , Roland Schulz wrote:
>
>
>
> On Wed, Jun 30, 2010 at 7:56 AM, Sander Pronk <pronk at cbr.su.se> wrote:
>
>> I've implemented auto-detection of the CFLAGS (and CXXFLAGS). Right now,
>> it works for gcc and icc. There are a few compilers I'd like to add, that I
>> don't have access to. Specifically:
>>
>> xlc on Linux and AIX
>> the pgi compilers on x86
>>
> -fastsse.
> Not sure whether IPA helps. If one wants IEEE correct math one needs to add
> -Kieee. Does someone know whether this is required for GROMACS? One can also
> gain with GCC by adding -ffast-math. Is this safe?
> Currently PGI doesn't compile. But Peter told me he has a patch almost
> ready.
>
> Pathscale:
> -O3 -OPT:Ofast -fno-math-errno -ffast-math  (if fast-math and no-math-errno
> is OK, again not sure if ipa helps)
>
> and any compiler on Bluegene.
>>
> -O3 -qarch=auto -qtune=auto
>
>
>>
>> Would anybody who has insight on what compiler options to set (and test
>> for) on these platforms, mind looking at cmake/gmxCFlags.cmake or tell me
>> what they think should be added?
>>
>> I'm specifically looking for how to enable syntactical elements (like
>> inline functions) and how to set the best optimization and debug settings.
>
>
> I hope this helps. Let me know if you need something further or want me to
> test something.
>
> Roland
>
>
>>
>>
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>
>
>
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-- 
ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
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