I am trying to build the latest NWChem 6.5 snapshot on OS X Yosemite 10.10.2: http://nwchemgit.github.io/download.php?f=Nwchem-dev.revision26971-src.2015-04-01.tar.gz
EDIT: I also get the error described below when using the non-snapshot release: http://nwchemgit.github.io/download.php?f=Nwchem-6.5.revision26243-src.2014-09-10.tar.bz2
I installed mpich2 and gfortran via homebrew. I have mpich 3.1.4 and gfortran 4.9.2.
This is how I am attempting to build, after unpacking the archive and renaming the directory to 6.5:
cd 6.5
export BLASOPT="-llapack -lblas"
export NWCHEM_MODULES="all"
export NWCHEM_TARGET="MACX64"
export USE_MPI="y"
export USE_MPIF="y"
export USE_MPIF4="y"
export CFLAGS_FORGA="-DMPICH_NO_ATTR_TYPE_TAGS"
export MPI_INCLUDE="/usr/local/include"
export MPI_LIB="/usr/local/lib"
export LIBMPI=" -lmpifort -lmpi -lpmpi -lpthread"
export CFLAGS_FORGA="-DMPICH_NO_ATTR_TYPE_TAGS"
export NWCHEM_TOP=`pwd`
cd $NWCHEM_TOP/src
make nwchem_config 2>&1 | tee make.nwchem_config.log
make | tee build.log
It chugs along successfully for quite a while before ending here:
gfortran -L/opt/science/nwchem/6.5/lib/MACX64 -L/opt/science/nwchem/6.5/src/tools/install/lib -o /opt/science/nwchem/6.5/bin/MACX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -llapack -llapack -lblas -lblas -llapack -lblas -llapack -lblas -L/usr/local/lib -lmpifort -lmpi -lpmpi -lpthread
Undefined symbols for architecture x86_64:
"_caxpy", referenced from:
__acc in libarmci.a(comex.o)
"_daxpy", referenced from:
__acc in libarmci.a(comex.o)
(maybe you meant: _daxpy3_, _pack_tt_daxpy_ , _grsm_gg_daxpy_ , _grsm_gmg_daxpy_ , _LP_daxpy , _d3db_rr_daxpy_ , _d3db_cc_daxpy_ , _cram_rr_daxpy_ , _c3db_cc_daxpy_ , _daxpyfile_ , _cram_cc_daxpy_ , _daxpy_ , _pack_cc_daxpy_ , _c3db_rr_daxpy_ , _gal_daxpy_ )
"_saxpy", referenced from:
__acc in libarmci.a(comex.o)
"_zaxpy", referenced from:
__acc in libarmci.a(comex.o)
(maybe you meant: _pack_cc_zaxpy_, _zaxpy_ , _c3db_cc_zaxpy_ , _d3db_cc_zaxpy_ , _cram_cc_zaxpy_ )
ld: symbol(s) not found for architecture x86_64
collect2: error: ld returned 1 exit status
make: *** [all] Error 1
The full build log is here: http://www.sciencemadness.org/cc/os-x-yosemite-build.log
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