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) -- 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
