[gmx-users] gromacs 4.6.3 and Intel compiiler 11.x

[Guanglei Cui]

Hi Mark,

I agree with you and Justin, but let's just say there are things that are
out of my control ;-) I just tried SSE2 and NONE. Both failed the
regression check. I think I've spent enough time on this, which justifies
escalating this to someone with the control, but is failing regression
check with no CPU/instruction optimization normal?

Regards,
Guanglei


On Tue, Sep 3, 2013 at 3:35 PM, Mark Abraham <mark.j.abraham at gmail.com>wrote:

> On Tue, Sep 3, 2013 at 7:47 PM, Guanglei Cui
> <amber.mail.archive at gmail.com> wrote:
> > Dear GMX users,
> >
> > I'm attempting to compile gromacs 4.6.3 with an older Intel compiler (ver
> > 11.x). Here is how I compiled FFTW,
> >
> > ./configure CC=icc F77=ifort CFLAGS="-O3 -gcc"
> > --prefix=/tmp/gromacs-4.6.3/fftw-3.3.3/build-intel-threads
> --enable-threads
> > --enable-sse2 --with-combined-threads --with-our-malloc16 --enable-float
>
> I can't imagine you'll benefit from threaded FFTW, but feel free to try...
>
> > And, here is how I invoked cmake,
> >
> > CC=icc CXX=icpc ../cmake-2.8.11/bin/cmake .. -DGMX_FFT_LIBRARY=fftw3
> >
> -DFFTWF_LIBRARY=/tmp/gromacs-4.6.3/fftw-3.3.3/build-intel-threads/lib/libfftw3f.a
> >
> -DFFTWF_INCLUDE_DIR=/tmp/gromacs-4.6.3/fftw-3.3.3/build-intel-threads/include
> > -DBUILD_SHARED_LIBS=no
> >
> -DCMAKE_INSTALL_PREFIX=/home/gc603449/APPLICATIONS/gromac-4.6.3/thread-float-static
> > -DREGRESSIONTEST_PATH=/tmp/gromacs-4.6.3/regressiontests-4.6.1
> >
> > When I ran 'make check', 39 out of 142 kernel tests failed, and 2 out of
> 9
> > free energy tests failed.
> >
> > This is my first time to compile gromacs, which I am not very familiar
> > with. I wonder if anyone can kindly point out what has gone wrong, and
> > where to look for hints. Any help is much appreciated.
>
> As Justin said, get an up-to-date compiler. gcc regularly outperforms
> icc, anyway. You can use cmake -DGMX_CPU_ACCELERATION=SSE2 to get a
> least-common-denominator build, but if you care about threaded FFTW
> then you care enough to get a new compiler!
>
> Mark
>
> > Best regards,
> > --
> > Guanglei Cui
> > PS: I am aware of a warning about using older Intel compilers with 4.6.3,
> > but that's the only quality compiler I got. The gcc compiler I have
> access
> > to is too old (ver 4.1.x)
> > --
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-- 
Guanglei Cui