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

Guanglei Cui amber.mail.archive at gmail.com
Tue Sep 3 19:47:40 CEST 2013

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

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)

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