[gmx-users] problems building gromacs 3.3 with mpi on MacOS X

Michel Cuendet michel.cuendet at epfl.ch
Thu Nov 17 18:38:45 CET 2005


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 


>    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.
>              Jack

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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