Hi Justin, Thanks for the response. Right now, I will just have to get around this by using a slower code. How do I switch off SSE4.1 and use a different CPU optimization scheme?
Regards, Guanglei On Tue, Sep 3, 2013 at 2:39 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 9/3/13 1:47 PM, Guanglei Cui 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 >> >> 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. >> >> 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) >> > > I assume what you're referring to is http://redmine.gromacs.org/** > issues/1126 <http://redmine.gromacs.org/issues/1126>, so it should be > pretty clear (and cmake reminds you) that there are expected regression > test failures with this compiler and SSE4.1. I suppose a workaround is to > use a different CPU acceleration, but you'll pay a price in performance. > Outdated compilers can't be expected to handle all the best features > Gromacs has to offer :) > > -Justin > > -- > ==============================**==================== > > Justin A. Lemkul, Ph.D. > Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 601 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalemkul@outerbanks.umaryland.**edu <jalem...@outerbanks.umaryland.edu> | > (410) > 706-7441 > > ==============================**==================== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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<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
