[gmx-developers] RFC: Dropping FFTW2 support in 4.6 ?

[Szilárd Páll]

On Thu, Feb 16, 2012 at 1:06 AM, Christoph Junghans <junghans at votca.org> wrote:
> Am 2. Februar 2012 17:34 schrieb Mark Abraham <Mark.Abraham at anu.edu.au>:
>> On 3/02/2012 11:26 AM, Christoph Junghans wrote:
>>>
>>> Dear all,
>>>
>>> I just realized that the FindFFTW2.cmake module is broken for a long
>>> time.(syntax error in line 26)
>>> I could go and fix it, but do we really want to keep fftw2 support in
>>> Gromacs 4.6?
>>>
>>> FFTW2 does not work with threads and is obviously untested for 4.6 !
>>>
>>> Comments?
>>
>>
>> I suggest we drop it. I suspect we offered support for both fftw2 and fftw3
>> at one stage because fftw2 had some parallel transforms that were used back
>> then. We don't use them any more, I understand. So I don't see any value in
>> support for fftw2.
> This is now change set 495.
> <https://gerrit.gromacs.org/#/c/495/>
>
> Szilárd pointed out that ACML support is also disabled. Should we
> reactive it or remove it as well?
>
> There are some versions of FindACML.cmake around the net, which would
> make the ACML support work again, but I havn't had the chance to test
> them. (I am also lacking an AMD machine.)
>
> Comments?

The FindACML.cmake you linked on gerrit does work, but it's a quite
dirty/non-standard implementation. I'd prefer to clean it up before
including it in the source tree.

Additionally, minor fixing is requited on gmx_fft_acml.c which makes
mdrun compile, but the linking failed for me as the ACML 5.1 gfortran
binaries seem to be compiled/linked with gfortran 4.6 and therefore
require gcc/gfortran 4.6.

With fixing the ACML support, I think ACML-based blas/lapack should
also get fixed, but I'm not sure what is required for that. Maybe the
one who made the MKL hooks could pitch in with this.

Patch for release-4.6 attached, if anyone wants to try.

Cheers,
--
Szilárd

> Christoph
>>
>> Mark
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>
>
>
> --
> Christoph Junghans
> Web: http://www.compphys.de
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