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
