[gmx-developers] Error configuring 5.0.5 with GMX_BUILD_OWN_FFTW=yes
hess at kth.se
Wed May 13 22:24:26 CEST 2015
I also noticed only now that there is more logic on line 158 of
FindFFTW.cmake that probably should have been updated (as well as the
documentation at the top). I should have stayed out of the business of
editing cmake files :-(
On 05/13/2015 10:21 PM, Mark Abraham wrote:
> On Wed, May 13, 2015 at 8:54 PM Berk Hess <hess at kth.se
> <mailto:hess at kth.se>> wrote:
> I had a look at my change to the FFTW checks, but I don't see how
> something can go wrong here. As far as I can see the order and
> essential logic have not changed compared to 5.0.4.
> The issue is on line 91. The new AND NOT works only under the
> assumption that FFTWF_FOUND means that we ran the SIMD-flavour
> trycompile tests. But the auto-download sets FFTWF_FOUND *and*
> FFTWF_HAVE_SIMD (because it will have SIMD) and runs/fakes none of the
> tests. The previous logic was positive, so the issue did not arise.
> One fix is to change src/contrib/fftw/CMakeLists.txt to set a fake
> Ideally, we could have a sane test that the auto-download works, but
> even if we'd had one, the build would have worked and we likely
> wouldn't have verified the warning-issuing behaviour :-(
> On 05/13/2015 05:54 PM, Mark Abraham wrote:
>> Thanks for the email.
>> On Wed, May 13, 2015 at 5:34 PM Hardy, Adam <ah259 at hw.ac.uk
>> <mailto:ah259 at hw.ac.uk>> wrote:
>> Dear all,
>> I'm having trouble installing the latest release. Leaving all
>> other options default, but switching GMX_BUILD_OWN_FFTW=yes
>> results in a cmake warning:
>> CMake Warning at cmake/gmxManageFFTLibraries.cmake:93 (message):
>> The FFTW library was compiled with neither --enable-sse
>> nor --enable-sse2;
>> those would have enabled SSE(2) SIMD instructions. This
>> will give
>> suboptimal performance. You should (re)compile the FFTW
>> library with both
>> SSE2 and AVX instruction support (use both --enable-sse2
>> and --enable-avx).
>> The FFTW library will determine at runtime which SIMD
>> instruction set is
>> fastest for different parts of the FFTs.
>> Call Stack (most recent call first):
>> CMakeLists.txt:742 (include)
>> That's inconsistent and somewhat embarassing, but not actually a
>> problem. FFTW hasn't been downloaded or built by the time that
>> warning is issued, so we have some logic that doesn't work
>> correctly in the auto-download case.
>> Later on, FFTW is built but is still compiled with only
>> --enable-sse2. We may change that behaviour for 5.1, if it is
>> clear that adding --enable-avx as well is always
>> neutral-or-useful, but there's nothing wrong with the resulting
>> mdrun here.
>> This configuration works as expected with 5.0.4.
>> I get the same results with this setting as "no". This
>> message doesn't make much sense in either case as I do not
>> have an FFTW library on my machine.
>> Hmm that could be a minor problem, but none of us have tried a
>> build on a machine without FFTW, for the obvious reason. :-)
>> The error I get in 5.0.4 for this scenario is:
>> Could not find fftw3f library named libfftw3f, please specify
>> its location in CMAKE_PREFIX_PATH or FFTWF_LIBRARY by hand (e.g.
>> CMake Error at cmake/gmxManageFFTLibraries.cmake:76 (MESSAGE):
>> Cannot find FFTW 3 (with correct precision - libfftw3f for
>> GROMACS or libfftw3 for double-precision GROMACS). Either
>> choose the right
>> precision, choose another FFT(W) library
>> (-DGMX_FFT_LIBRARY), enable the
>> advanced option to let GROMACS build FFTW 3 for you
>> (-GMX_BUILD_OWN_FFTW=ON), or use the really slow GROMACS
>> built-in fftpack
>> library (-DGMX_FFT_LIBRARY=fftpack).
>> Call Stack (most recent call first):
>> CMakeLists.txt:738 (include)
>> I see some in the release notes some changes were made to the
>> cmake warnings for AVX capable processors which I belive mine is
>> (AMD fx-8350).
>> Yes, but we don't expect much/any improvement on AMD cpus from
>> adding --enable-avx. Use --enable-sse2 always (which is what the
>> auto-download does).
>> Adam Hardy
>> PhD Student
>> School of Engineering and Physical Sciences
>> Heriot-Watt University
>> Edinburgh EH14 4AS, UK
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