[gmx-developers] Error configuring 5.0.5 with GMX_BUILD_OWN_FFTW=yes
hess at kth.se
Wed May 13 20:53:43 CEST 2015
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.
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
> 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
> 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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