Hello & thank you,
I've unset LIBS and the compilation proceeds for a long time before breaking on another error
gfortran -L/Users/Nev/nwchem/nwchem-6.6/lib/MACX64 -L/Users/Nev/nwchem/nwchem-6.6/src/tools/install/lib -o /Users/Nev/nwchem/nwchem-6.6/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 -lnwclapack -L/opt/local/lib/ -lopenblas -lnwcblas -L/opt/local/lib/ -lopenblas -lnwclapack -lnwcblas -L/opt/local/lib/mpich-mp -lmpifort -lmpi -lpmpi -lpthread -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 , _dneall_mm_daxpy_ , _d3db_rr_daxpy_ , _d3db_cc_daxpy_ , _cram_rr_daxpy_ , _c3db_cc_daxpy_ , _daxpyfile_ , _cram_cc_daxpy_ , _pack_cc_daxpy_ , _c3db_rr_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_, _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
env:
export NWCHEM_TOP=/Users/Nev/nwchem/nwchem-6.6
export NWCHEM_TARGET=MACX64
export NWCHEM_MODULES=all
export USE_NOFSCHECK=TRUE
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export BLASOPT=“ “
#export BLASOPT="-L/opt/local/lib/ -lopenblas"
#export MPI_LOC=/usr/local/Cellar/mpich/3.2_1
#export MPI_LIB=$MPI_LOC/lib
#export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI="-lmpifort -lmpi -lpmpi -lpthread"
#export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"
export CFLAGS_FORGA="-DMPICH_NO_ATTR_TYPE_TAGS"
config.log https://cl.ly/guX4
I figured it might be connected with the BLAS library, but switching to openblas (installed with macports) didn't help.
I was able to compile successfully with the Apple vendor blas BLAS_OPT="-framework Accelerate" (together eith thr 64to32 option) and everything apparently works but from what I've read this can often produce errnous results with nwchem.
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