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.abra...@gmail.com>wrote: > On Tue, Sep 3, 2013 at 7:47 PM, Guanglei Cui > <amber.mail.arch...@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) > > -- > > gmx-users mailing list gmx-users@gromacs.org > > http://lists.gromacs.org/mailman/listinfo/gmx-users > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > * Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to gmx-users-requ...@gromacs.org. > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- Guanglei Cui -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
