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    <div class="moz-cite-prefix">Hi,<br>
      <br>
      I filed a redmine:<br>
      <a class="moz-txt-link-freetext" href="http://redmine.gromacs.org/issues/1735">http://redmine.gromacs.org/issues/1735</a><br>
      <br>
      Cheers,<br>
      <br>
      Berk<br>
      <br>
      On 05/13/2015 10:50 PM, Berk Hess wrote:<br>
    </div>
    <blockquote cite="mid:5553B913.302@kth.se" type="cite">
      <meta http-equiv="Content-Type" content="text/html;
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      <div class="moz-cite-prefix">On 05/13/2015 10:43 PM, Mark Abraham
        wrote:<br>
      </div>
      <blockquote
cite="mid:CAMNuMAT5FWL7gi307ZWLJWCLd1Zbz40Fwvz4OLVNwV5duKroDg@mail.gmail.com"
        type="cite">
        <div dir="ltr"><br>
          <br>
          <div class="gmail_quote">On Wed, May 13, 2015 at 10:24 PM Berk
            Hess &lt;<a moz-do-not-send="true" href="mailto:hess@kth.se">hess@kth.se</a>&gt;

            wrote:<br>
            <blockquote class="gmail_quote" style="margin:0 0 0
              .8ex;border-left:1px #ccc solid;padding-left:1ex">
              <div bgcolor="#FFFFFF" text="#000000">
                <div>Hi,<br>
                  <br>
                  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 :-(</div>
              </div>
            </blockquote>
            <div><br>
            </div>
            <div>It's not exactly your fault that nobody thought to
              comment anywhere that FindFFTW.cmake and the own-fftw
              build are supposed to fulfil the same contract...</div>
          </div>
        </div>
      </blockquote>
      I already thought they would need to fulfill the same contract,
      but I thought that would happen through the same test, since it
      tests for HAVE_SIMD as well. I still don't understand how
      HAVE_SIMD gets set (and HAVE_SSE not) when we build our own FFT.
      Anyhow, it's probably better if someone else looks into fixing
      this.<br>
      <br>
      Berk<br>
      <blockquote
cite="mid:CAMNuMAT5FWL7gi307ZWLJWCLd1Zbz40Fwvz4OLVNwV5duKroDg@mail.gmail.com"
        type="cite">
        <div dir="ltr">
          <div class="gmail_quote">
            <div><br>
            </div>
            <div>Anyway, bring on the day when we can do our own FFTs!
              ;-)</div>
            <div><br>
            </div>
            <div>Mark</div>
            <div> </div>
            <blockquote class="gmail_quote" style="margin:0 0 0
              .8ex;border-left:1px #ccc solid;padding-left:1ex">
              <div bgcolor="#FFFFFF" text="#000000">
                <div><br>
                  <br>
                  Berk</div>
              </div>
              <div bgcolor="#FFFFFF" text="#000000">
                <div><br>
                  <br>
                  On 05/13/2015 10:21 PM, Mark Abraham wrote:<br>
                </div>
              </div>
              <div bgcolor="#FFFFFF" text="#000000">
                <blockquote type="cite">
                  <div dir="ltr">Hi,<br>
                    <br>
                    <div class="gmail_quote">On Wed, May 13, 2015 at
                      8:54 PM Berk Hess &lt;<a moz-do-not-send="true"
                        href="mailto:hess@kth.se" target="_blank">hess@kth.se</a>&gt;


                      wrote:<br>
                      <blockquote class="gmail_quote" style="margin:0 0
                        0 .8ex;border-left:1px #ccc
                        solid;padding-left:1ex">
                        <div bgcolor="#FFFFFF" text="#000000">
                          <div>Hi,<br>
                            <br>
                            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.<br>
                          </div>
                        </div>
                      </blockquote>
                      <div><br>
                      </div>
                      <div>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
                        ${FFTW}_HAVE_SSE2.</div>
                      <div><br>
                      </div>
                      <div>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 :-(</div>
                      <div><br>
                      </div>
                      <div>Mark</div>
                      <div><br>
                      </div>
                      <blockquote class="gmail_quote" style="margin:0 0
                        0 .8ex;border-left:1px #ccc
                        solid;padding-left:1ex">
                        <div bgcolor="#FFFFFF" text="#000000">
                          <div> Cheers,<br>
                            <br>
                            Berk</div>
                        </div>
                        <div bgcolor="#FFFFFF" text="#000000">
                          <div><br>
                            <br>
                            On 05/13/2015 05:54 PM, Mark Abraham wrote:<br>
                          </div>
                        </div>
                        <div bgcolor="#FFFFFF" text="#000000">
                          <blockquote type="cite">
                            <div dir="ltr">Hi,
                              <div><br>
                              </div>
                              <div>Thanks for the email.</div>
                              <div><br>
                                <div class="gmail_quote">On Wed, May 13,
                                  2015 at 5:34 PM Hardy, Adam &lt;<a
                                    moz-do-not-send="true"
                                    href="mailto:ah259@hw.ac.uk"
                                    target="_blank">ah259@hw.ac.uk</a>&gt;

                                  wrote:<br>
                                  <blockquote class="gmail_quote"
                                    style="margin:0 0 0
                                    .8ex;border-left:1px #ccc
                                    solid;padding-left:1ex">Dear all,<br>
                                    <br>
                                    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:<br>
                                    <br>
                                    "<br>
                                    CMake Warning at
                                    cmake/gmxManageFFTLibraries.cmake:93
                                    (message):<br>
                                       The FFTW library was compiled
                                    with neither --enable-sse nor
                                    --enable-sse2;<br>
                                       those would have enabled SSE(2)
                                    SIMD instructions.  This will give<br>
                                       suboptimal performance.  You
                                    should (re)compile the FFTW library
                                    with both<br>
                                       SSE2 and AVX instruction support
                                    (use both --enable-sse2 and
                                    --enable-avx).<br>
                                       The FFTW library will determine
                                    at runtime which SIMD instruction
                                    set is<br>
                                       fastest for different parts of
                                    the FFTs.<br>
                                     Call Stack (most recent call
                                    first):<br>
                                       CMakeLists.txt:742 (include) </blockquote>
                                  <blockquote class="gmail_quote"
                                    style="margin:0 0 0
                                    .8ex;border-left:1px #ccc
                                    solid;padding-left:1ex">"</blockquote>
                                  <div> </div>
                                  <div>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.</div>
                                  <div><br>
                                  </div>
                                  <div>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.</div>
                                  <div><br>
                                  </div>
                                  <blockquote class="gmail_quote"
                                    style="margin:0 0 0
                                    .8ex;border-left:1px #ccc
                                    solid;padding-left:1ex"> This
                                    configuration works as expected with
                                    5.0.4.<br>
                                    <br>
                                    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.</blockquote>
                                  <div><br>
                                  </div>
                                  <div>Hmm that could be a minor
                                    problem, but none of us have tried a
                                    build on a machine without FFTW, for
                                    the obvious reason. :-)</div>
                                  <div> </div>
                                  <blockquote class="gmail_quote"
                                    style="margin:0 0 0
                                    .8ex;border-left:1px #ccc
                                    solid;padding-left:1ex">The error I
                                    get in 5.0.4 for this scenario is:<br>
                                    <br>
                                    "<br>
                                    Could not find fftw3f library named
                                    libfftw3f, please specify its
                                    location in CMAKE_PREFIX_PATH or
                                    FFTWF_LIBRARY by hand (e.g.<br>
 -DFFTWF_LIBRARY='/path/to/libfftw3f.so')<br>
                                    <br>
                                     CMake Error at
                                    cmake/gmxManageFFTLibraries.cmake:76
                                    (MESSAGE):<br>
                                       Cannot find FFTW 3 (with correct
                                    precision - libfftw3f for
                                    mixed-precision<br>
                                       GROMACS or libfftw3 for
                                    double-precision GROMACS).  Either
                                    choose the right<br>
                                       precision, choose another FFT(W)
                                    library (-DGMX_FFT_LIBRARY), enable
                                    the<br>
                                       advanced option to let GROMACS
                                    build FFTW 3 for you<br>
                                       (-GMX_BUILD_OWN_FFTW=ON), or use
                                    the really slow GROMACS built-in
                                    fftpack<br>
                                       library
                                    (-DGMX_FFT_LIBRARY=fftpack).<br>
                                     Call Stack (most recent call
                                    first):<br>
                                       CMakeLists.txt:738 (include)<br>
                                    "<br>
                                    <br>
                                    I see some in the release notes some
                                    changes were made to the cmake
                                    warnings for AVX capable processors
                                    which I belive mine is </blockquote>
                                  <blockquote class="gmail_quote"
                                    style="margin:0 0 0
                                    .8ex;border-left:1px #ccc
                                    solid;padding-left:1ex">(AMD
                                    fx-8350).<br>
                                  </blockquote>
                                  <div><br>
                                  </div>
                                  <div>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).</div>
                                  <div><br>
                                  </div>
                                  <div>Mark</div>
                                  <div><br>
                                  </div>
                                  <blockquote class="gmail_quote"
                                    style="margin:0 0 0
                                    .8ex;border-left:1px #ccc
                                    solid;padding-left:1ex"> Thanks,<br>
                                    <br>
                                    Adam Hardy<br>
                                    PhD Student<br>
                                    School of Engineering and Physical
                                    Sciences<br>
                                    Heriot-Watt University<br>
                                    Edinburgh EH14 4AS, UK<br>
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