<div dir="ltr">Hi,<br><br><div class="gmail_quote">On Wed, May 13, 2015 at 8:54 PM Berk Hess <<a href="mailto:hess@kth.se">hess@kth.se</a>> 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 <<a href="mailto:ah259@hw.ac.uk" target="_blank">ah259@hw.ac.uk</a>> 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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