[gmx-users] problems building gromacs 3.3 with mpi on MacOS X
lindahl at sbc.su.se
Thu Nov 17 23:16:30 CET 2005
Actually, the best option is to submit a bugzilla feature request,
together with a description of how to identify the compiler (and/or
version) - then we'll add it into the configure script for
For instance, the intel compilers are identified by using
$CC -V 2>&1 | grep 'Intel'
$F77 -V 2>&1 | grep 'Intel'
and xlc on OS X:
$CC 2>&1 | grep 'IBM'
On Nov 17, 2005, at 6:38 PM, Michel Cuendet wrote:
> I managed with lam 7.1.1, and with the following flags. It seems
> that the X libraries were giving me problems. Note that without the
> -qhot flag, I got all NAN in positions !!
> setenv F77 xlf_r
> setenv FFLAGS "-O3 -Q=1000 -qtune=ppc970 -qarch=ppc970 -qalign=4k -
> qhot "
> setenv CC xlc_r
> setenv CFLAGS "-O3 -Q=1000 -qtune=ppc970 -qarch=ppc970 -qaltivec -
> qhot "
> setenv CXX xlc++_r
> setenv CXXFLAGS "-O3 -Q=1000 -qtune=ppc970 -qarch=ppc970 -qaltivec
> -qhot "
> ./configure --enable-ppc-altivec --enable-threads --enable-mpi --
> without-x --program-suffix="_mpi"
> It would be useful to have a page on the website where recommended
> flags are given for architectures not completely supported by the
> configure script.
>> Has anyone tried building gromacs 3.3 with on MacOS X 10.4?
>> I find that I can build gromacs 3.3 with shared library support
>> against a shared lib version of lam 7.0.6. However when I pass
>> '-enable-mpi --program-suffix=_mpi' to configure and try to
>> build the mpi support in gromacs, I see link errors when
>> liblammpio.a is automatically linked into the build by mpicc.
>> The errors are ld related claiming that common symbols aren't
>> allowed when -multi_module is in use. Any idea how to work
>> around such problems.
> Michel Cuendet, Ph.D. student
> Laboratory of Computational Biochemistry and Chemistry
> Swiss Federal Institute of Technology in Lausanne (EPFL)
> CH-1015 Lausanne
> Switzerland Phone : +41 1 693 0324
> lcbcpc21.epfl.ch/~mitch +41 1 633 4194
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Erik Lindahl <lindahl at sbc.su.se>
Assistant Professor, Stockholm Bioinformatics Center
Stockholm University, SE 106 91 Stockholm
Phone: +46 8 5537 8564 Fax: +46 8 5537 8214
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