Compiling NWChem 6.8.1 on Mellanox Infiniband cluster with GNU compilers and Intel MPI and MKL

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9:16:16 PM PST - Wed, Jan 15th 2020

Hi,

I'm trying to compile NWChem 6.8.1, specifically from nwchem-6.8.1-release.revision-v6.8-133-ge032219-src.2018-06-14.tar.bz2, on a cluster with Mellanox Infiniband interconnect and CentOS 7 OS. Ultimately, we use EasyBuild ([1]) to manage most of our packages and I would like to do that for NWChem also. But in the meantime I'm trying to compile NWChem by hand, using modules to load the compiler and Python environments.

After loading the toolchain (compiler + MPI + MKL) and Python modules, and the NWChem environment variables, my environment looks like this (I have bolded the parts pertaining to NWChem specifically):

ACLOCAL_PATH=/opt/nesi/CS400_centos7_bdw/cURL/7.64.0-GCCcore-7.4.0/share/aclocal:/opt/nesi/CS400_centos7_bdw/libxslt/1.1.29-GCCcore-7.4.0/share/aclocal:/opt/nesi/CS400_centos7_bdw/libxml2/2.9.9-GCCcore-7.4.0/share/aclocal:/opt/nesi/CS400_centos7_bdw/freetype/2.9.1-GCCcore-7.4.0/share/aclocal
ARMCI_NETWORK=OPENIB
BASH_ENV=/usr/share/lmod/lmod/init/bash
BASH_FUNC_module()=() {  eval $($LMOD_CMD bash "$@");
 [ $? = 0 ] && eval $(${LMOD_SETTARG_CMD:-:} -s sh)
}
BASH_FUNC_ml()=() {  eval $($LMOD_DIR/ml_cmd "$@")
}
BLACS_INC_DIR=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/include
BLACS_LIB_DIR=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/lib/intel64
BLACS_MT_STATIC_LIBS=libmkl_blacs_intelmpi_ilp64.a
BLACS_STATIC_LIBS=libmkl_blacs_intelmpi_ilp64.a
BLAS_INC_DIR=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/include
BLAS_LAPACK_INC_DIR=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/include
BLAS_LAPACK_LIB_DIR=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/lib/intel64
BLAS_LAPACK_MT_STATIC_LIBS=libmkl_gf_ilp64.a,libmkl_gnu_thread.a,libmkl_core.a,libgfortran.a,libpthread.a
BLAS_LAPACK_STATIC_LIBS=libmkl_gf_ilp64.a,libmkl_sequential.a,libmkl_core.a,libgfortran.a
BLAS_LIB_DIR=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/lib/intel64
BLAS_MT_STATIC_LIBS=libmkl_gf_ilp64.a,libmkl_gnu_thread.a,libmkl_core.a,libgfortran.a,libpthread.a
BLASOPT=-L/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/lib64 -Wl,--start-group -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -Wl,--end-group -lgfortran -lpthread
BLAS_SIZE=8
BLAS_STATIC_LIBS=libmkl_gf_ilp64.a,libmkl_sequential.a,libmkl_core.a,libgfortran.a
CC=gcc
CFLAGS=-O2 -ftree-vectorize -march=native -fno-math-errno -fopenmp -DMKL_ILP64
COMPILER_PATH=/opt/nesi/CS400_centos7_bdw/XALT/NeSI/xalt/xalt/bin
CPATH=/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/Python/2.7.16-gimkl-2018b/lib/python2.7/site-packages/numpy-1.16.2-py2.7-linux-x86_64.egg/numpy/core/include:/opt/nesi/CS400_centos7_bdw/Python/2.7.16-gimkl-2018b/include/python2.7:/opt/nesi/CS400_centos7_bdw/Python/2.7.16-gimkl-2018b/include:/opt/nesi/CS400_centos7_bdw/Tk/8.6.9-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/Tcl/8.6.9-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/SuiteSparse/5.4.0-gimkl-2018b-METIS-5.1.0/include:/opt/nesi/CS400_centos7_bdw/tbb/2019_U4-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/METIS/5.1.0-GCC-7.4.0/include:/opt/nesi/CS400_centos7_bdw/SQLite/3.27.2-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/netCDF/4.6.2-gimpi-2018b/include:/opt/nesi/CS400_centos7_bdw/PCRE/8.43-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/cURL/7.64.0-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/libxslt/1.1.29-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/libxml2/2.9.9-GCCcore-7.4.0/include/libxml2:/opt/nesi/CS400_centos7_bdw/libxml2/2.9.9-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/libreadline/8.0-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/ncurses/6.1-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/libjpeg-turbo/2.0.2-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/HDF5/1.10.5-gimpi-2018b/include:/opt/nesi/CS400_centos7_bdw/Szip/2.1.1-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/freetype/2.9.1-GCCcore-7.4.0/include/freetype2:/opt/nesi/CS400_centos7_bdw/libpng/1.6.36-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/XZ/5.2.4-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/bzip2/1.0.6-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/zlib/1.2.11-GCCcore-7.4.0/include:/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/include/fftw:/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/include:/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/include64:/opt/nesi/CS400_centos7_bdw/GCCcore/7.4.0/include:/opt/slurm/include
CPPFLAGS=-I/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/include -I/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/include -I/opt/nesi/CS400_centos7_bdw/Python/2.7.16-gimkl-2018b/include
CPUARCH_STRING=bdw
CRAY_CPU_TARGET=broadwell
CRAYPE_NETWORK_TARGET=infiniband
CURL_INCLUDES=/opt/nesi/CS400_centos7_bdw/cURL/7.64.0-GCCcore-7.4.0/include
CXXFLAGS=-O2 -ftree-vectorize -march=native -fno-math-errno -fopenmp
CXX=g++
DISPLAY=localhost:121.0
EBDEVELBINUTILS=/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/easybuild/binutils-2.28-GCCcore-7.4.0-easybuild-devel
EBDEVELBZIP2=/opt/nesi/CS400_centos7_bdw/bzip2/1.0.6-GCCcore-7.4.0/easybuild/bzip2-1.0.6-GCCcore-7.4.0-easybuild-devel
EBDEVELCURL=/opt/nesi/CS400_centos7_bdw/cURL/7.64.0-GCCcore-7.4.0/easybuild/cURL-7.64.0-GCCcore-7.4.0-easybuild-devel
EBDEVELFREETYPE=/opt/nesi/CS400_centos7_bdw/freetype/2.9.1-GCCcore-7.4.0/easybuild/freetype-2.9.1-GCCcore-7.4.0-easybuild-devel
EBDEVELGCCCORE=/opt/nesi/CS400_centos7_bdw/GCCcore/7.4.0/easybuild/GCCcore-7.4.0-easybuild-devel
EBDEVELGCC=/opt/nesi/CS400_centos7_bdw/GCC/7.4.0/easybuild/GCC-7.4.0-easybuild-devel
EBDEVELGIMKL=/opt/nesi/CS400_centos7_bdw/gimkl/2018b/easybuild/gimkl-2018b-easybuild-devel
EBDEVELGIMPI=/opt/nesi/CS400_centos7_bdw/gimpi/2018b/easybuild/gimpi-2018b-easybuild-devel
EBDEVELHDF5=/opt/nesi/CS400_centos7_bdw/HDF5/1.10.5-gimpi-2018b/easybuild/HDF5-1.10.5-gimpi-2018b-easybuild-devel
EBDEVELIMKL=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/easybuild/imkl-2018.4.274-gimpi-2018b-easybuild-devel
EBDEVELIMPI=/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/easybuild/impi-2018.4.274-GCC-7.4.0-easybuild-devel
EBDEVELLIBJPEGMINTURBO=/opt/nesi/CS400_centos7_bdw/libjpeg-turbo/2.0.2-GCCcore-7.4.0/easybuild/libjpeg-turbo-2.0.2-GCCcore-7.4.0-easybuild-devel
EBDEVELLIBPNG=/opt/nesi/CS400_centos7_bdw/libpng/1.6.36-GCCcore-7.4.0/easybuild/libpng-1.6.36-GCCcore-7.4.0-easybuild-devel
EBDEVELLIBREADLINE=/opt/nesi/CS400_centos7_bdw/libreadline/8.0-GCCcore-7.4.0/easybuild/libreadline-8.0-GCCcore-7.4.0-easybuild-devel
EBDEVELLIBXML2=/opt/nesi/CS400_centos7_bdw/libxml2/2.9.9-GCCcore-7.4.0/easybuild/libxml2-2.9.9-GCCcore-7.4.0-easybuild-devel
EBDEVELLIBXSLT=/opt/nesi/CS400_centos7_bdw/libxslt/1.1.29-GCCcore-7.4.0/easybuild/libxslt-1.1.29-GCCcore-7.4.0-easybuild-devel
EBDEVELMETIS=/opt/nesi/CS400_centos7_bdw/METIS/5.1.0-GCC-7.4.0/easybuild/METIS-5.1.0-GCC-7.4.0-easybuild-devel
EBDEVELNCURSES=/opt/nesi/CS400_centos7_bdw/ncurses/6.1-GCCcore-7.4.0/easybuild/ncurses-6.1-GCCcore-7.4.0-easybuild-devel
EBDEVELNETCDF=/opt/nesi/CS400_centos7_bdw/netCDF/4.6.2-gimpi-2018b/easybuild/netCDF-4.6.2-gimpi-2018b-easybuild-devel
EBDEVELPCRE=/opt/nesi/CS400_centos7_bdw/PCRE/8.43-GCCcore-7.4.0/easybuild/PCRE-8.43-GCCcore-7.4.0-easybuild-devel
EBDEVELPYTHON=/opt/nesi/CS400_centos7_bdw/Python/2.7.16-gimkl-2018b/easybuild/Python-2.7.16-gimkl-2018b-easybuild-devel
EBDEVELSQLITE=/opt/nesi/CS400_centos7_bdw/SQLite/3.27.2-GCCcore-7.4.0/easybuild/SQLite-3.27.2-GCCcore-7.4.0-easybuild-devel
EBDEVELSUITESPARSE=/opt/nesi/CS400_centos7_bdw/SuiteSparse/5.4.0-gimkl-2018b-METIS-5.1.0/easybuild/SuiteSparse-5.4.0-gimkl-2018b-METIS-5.1.0-easybuild-devel
EBDEVELSZIP=/opt/nesi/CS400_centos7_bdw/Szip/2.1.1-GCCcore-7.4.0/easybuild/Szip-2.1.1-GCCcore-7.4.0-easybuild-devel
EBDEVELTBB=/opt/nesi/CS400_centos7_bdw/tbb/2019_U4-GCCcore-7.4.0/easybuild/tbb-2019_U4-GCCcore-7.4.0-easybuild-devel
EBDEVELTCL=/opt/nesi/CS400_centos7_bdw/Tcl/8.6.9-GCCcore-7.4.0/easybuild/Tcl-8.6.9-GCCcore-7.4.0-easybuild-devel
EBDEVELTK=/opt/nesi/CS400_centos7_bdw/Tk/8.6.9-GCCcore-7.4.0/easybuild/Tk-8.6.9-GCCcore-7.4.0-easybuild-devel
EBDEVELXALT=/opt/nesi/CS400_centos7_bdw/XALT/NeSI/easybuild/XALT-NeSI-easybuild-devel
EBDEVELXZ=/opt/nesi/CS400_centos7_bdw/XZ/5.2.4-GCCcore-7.4.0/easybuild/XZ-5.2.4-GCCcore-7.4.0-easybuild-devel
EBDEVELZLIB=/opt/nesi/CS400_centos7_bdw/zlib/1.2.11-GCCcore-7.4.0/easybuild/zlib-1.2.11-GCCcore-7.4.0-easybuild-devel
EBEXTSLISTPYTHON=setuptools-40.8.0,pip-19.0.3,six-1.12.0,pyparsing-2.3.1,virtualenv-15.1.0,enum34-1.1.6,funcsigs-1.0.2,backports.shutil_get_terminal_size-1.0.0,subprocess32-3.2.7,functools32-3.2.3-2,scandir-1.6,pathlib2-2.3.0,singledispatch-3.4.0.3,nose-1.3.7,py-1.4.34,pytest-3.2.3,decorator-4.3.2,ipython-5.8.0,numpy-1.16.2,scikit-umfpack-0.3.2,scipy-1.2.1,Cython-0.29.6,numba-0.43.1,networkx-2.2,biom-format-2.1.7,biopython-1.73,Pillow-5.4.1,python-dateutil-2.8.0,matplotlib-2.2.3,paycheck-1.0.2,lockfile-0.12.2,lxml-4.3.2,pysam-0.15.2,HTSeq-0.11.2,pytz-2018.9,tzlocal-1.5.1,mpi4py-3.0.1,liac-arff-2.4.0,h5py-2.9.0,netCDF4-1.4.3.2,numexpr-2.6.9,tables-3.5.1,Bottleneck-1.2.1,et_xmlfile-1.0.1,jdcal-1.4,openpyxl-2.6.1,xlrd-1.2.0,pandas-0.24.2,mpmath-1.1.0,sympy-1.3,requests-2.21.0,toolz-0.9.0,dask-1.1.4,scikit-image-0.14.2,scikit-learn-0.20.3,emcee-2.2.1,pystan-2.18.1.0,PyYAML-5.1,joblib-0.13.2,SQLAlchemy-1.3.1,future-0.17.1,obspy-1.1.1,pybedtools-0.8.0,qutip-4.3.1,Mako-1.0.7,click-7.0,click-plugins-1.0.4,docopt-0.6.2,ujson-1.35,PrettyTable-0.7,Pysolar-0.8,Py6S-1.7.2,patsy-0.5.1,statsmodels-0.9.0,deap-1.2.2,pudb-2018.1,line_profiler-2.1.2
EBROOTBINUTILS=/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0
EBROOTBZIP2=/opt/nesi/CS400_centos7_bdw/bzip2/1.0.6-GCCcore-7.4.0
EBROOTCURL=/opt/nesi/CS400_centos7_bdw/cURL/7.64.0-GCCcore-7.4.0
EBROOTFREETYPE=/opt/nesi/CS400_centos7_bdw/freetype/2.9.1-GCCcore-7.4.0
EBROOTGCCCORE=/opt/nesi/CS400_centos7_bdw/GCCcore/7.4.0
EBROOTGCC=/opt/nesi/CS400_centos7_bdw/GCCcore/7.4.0
EBROOTGIMKL=/opt/nesi/CS400_centos7_bdw/gimkl/2018b
EBROOTGIMPI=/opt/nesi/CS400_centos7_bdw/gimpi/2018b
EBROOTHDF5=/opt/nesi/CS400_centos7_bdw/HDF5/1.10.5-gimpi-2018b
EBROOTIMKL=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b
EBROOTIMPI=/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0
EBROOTLIBJPEGMINTURBO=/opt/nesi/CS400_centos7_bdw/libjpeg-turbo/2.0.2-GCCcore-7.4.0
EBROOTLIBPNG=/opt/nesi/CS400_centos7_bdw/libpng/1.6.36-GCCcore-7.4.0
EBROOTLIBREADLINE=/opt/nesi/CS400_centos7_bdw/libreadline/8.0-GCCcore-7.4.0
EBROOTLIBXML2=/opt/nesi/CS400_centos7_bdw/libxml2/2.9.9-GCCcore-7.4.0
EBROOTLIBXSLT=/opt/nesi/CS400_centos7_bdw/libxslt/1.1.29-GCCcore-7.4.0
EBROOTMETIS=/opt/nesi/CS400_centos7_bdw/METIS/5.1.0-GCC-7.4.0
EBROOTNCURSES=/opt/nesi/CS400_centos7_bdw/ncurses/6.1-GCCcore-7.4.0
EBROOTNETCDF=/opt/nesi/CS400_centos7_bdw/netCDF/4.6.2-gimpi-2018b
EBROOTPCRE=/opt/nesi/CS400_centos7_bdw/PCRE/8.43-GCCcore-7.4.0
EBROOTPYTHON=/opt/nesi/CS400_centos7_bdw/Python/2.7.16-gimkl-2018b
EBROOTSQLITE=/opt/nesi/CS400_centos7_bdw/SQLite/3.27.2-GCCcore-7.4.0
EBROOTSUITESPARSE=/opt/nesi/CS400_centos7_bdw/SuiteSparse/5.4.0-gimkl-2018b-METIS-5.1.0
[EBROOTSZIP=/opt/nesi/CS400_centos7_bdw/Szip/2.1.1-GCCcore-7.4.0
EBROOTTBB=/opt/nesi/CS400_centos7_bdw/tbb/2019_U4-GCCcore-7.4.0
EBROOTTCL=/opt/nesi/CS400_centos7_bdw/Tcl/8.6.9-GCCcore-7.4.0
EBROOTTK=/opt/nesi/CS400_centos7_bdw/Tk/8.6.9-GCCcore-7.4.0
EBROOTXALT=/opt/nesi/CS400_centos7_bdw/XALT/NeSI
EBROOTXZ=/opt/nesi/CS400_centos7_bdw/XZ/5.2.4-GCCcore-7.4.0
EBROOTZLIB=/opt/nesi/CS400_centos7_bdw/zlib/1.2.11-GCCcore-7.4.0
EBVERSIONBINUTILS=2.28
EBVERSIONBZIP2=1.0.6
EBVERSIONCURL=7.64.0
EBVERSIONFREETYPE=2.9.1
EBVERSIONGCC=7.4.0
EBVERSIONGCCCORE=7.4.0
EBVERSIONGIMKL=2018b
EBVERSIONGIMPI=2018b
EBVERSIONHDF5=1.10.5
EBVERSIONIMKL=2018.4.274
EBVERSIONIMPI=2018.4.274
EBVERSIONLIBJPEGMINTURBO=2.0.2
EBVERSIONLIBPNG=1.6.36
EBVERSIONLIBREADLINE=8.0
EBVERSIONLIBXML2=2.9.9
EBVERSIONLIBXSLT=1.1.29
EBVERSIONMETIS=5.1.0
EBVERSIONNCURSES=6.1
EBVERSIONNETCDF=4.6.2
EBVERSIONPCRE=8.43
EBVERSIONPYTHON=2.7.16
EBVERSIONSQLITE=3.27.2
EBVERSIONSUITESPARSE=5.4.0
EBVERSIONSZIP=2.1.1
EBVERSIONTBB=2019_U4
EBVERSIONTCL=8.6.9
EBVERSIONTK=8.6.9
EBVERSIONXALT=NeSI
EBVERSIONXZ=5.2.4
EBVERSIONZLIB=1.2.11
ENABLE_LMOD=1
F77=gfortran
F90FLAGS=-O2 -ftree-vectorize -march=native -fno-math-errno -fopenmp -fdefault-integer-8
F90=gfortran
FCFLAGS=-O2 -ftree-vectorize -march=native -fno-math-errno -fopenmp -fdefault-integer-8
FC=gfortran
FFLAGS=-O2 -ftree-vectorize -march=native -fno-math-errno -fopenmp -fdefault-integer-8
FFT_INC_DIR=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/include/fftw
FFT_LIB_DIR=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/lib/intel64
FFT_STATIC_LIBS=libfftw3xc_gnu.a,libmkl_gf_ilp64.a,libmkl_sequential.a,libmkl_core.a,libgfortran.a
FFT_STATIC_LIBS_MT=libfftw3xc_gnu.a,libmkl_gf_ilp64.a,libmkl_gnu_thread.a,libmkl_core.a,libpthread.a
FFTW_INC_DIR=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/include/fftw
FFTW_LIB_DIR=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/lib/intel64
FFTW_STATIC_LIBS=libfftw3xc_gnu.a,libmkl_gf_ilp64.a,libmkl_sequential.a,libmkl_core.a,libgfortran.a
FFTW_STATIC_LIBS_MT=libfftw3xc_gnu.a,libmkl_gf_ilp64.a,libmkl_gnu_thread.a,libmkl_core.a,libpthread.a
FLIBS=-lgfortran
HAS_BLAS=Y
HDF5_DIR=/opt/nesi/CS400_centos7_bdw/HDF5/1.10.5-gimpi-2018b
HISTCONTROL=ignoredups
HISTSIZE=1000
HOME=/home/(REDACTED)
HOSTNAME=mahuika02.mahuika.nesi.org.nz
IB_INCLUDE=/usr/include
IB_LIB_NAME=-libumad -libverbs -lpthread -lrt
IB_LIB=/usr/lib64
I_MPI_CC=gcc
I_MPI_CXX=g++
I_MPI_F77=gfortran
I_MPI_F90=gfortran
I_MPI_FC=gfortran
I_MPI_PMI_LIBRARY=/opt/slurm/lib64/libpmi.so
I_MPI_ROOT=/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0
__Init_Default_Modules=1
KRB5CCNAME=KEYRING:persistent:3502
LANG=en_AU.UTF-8
LAPACK_INC_DIR=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/include
LAPACK_LIB_DIR=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/lib/intel64
LAPACK_MT_STATIC_LIBS=libmkl_gf_ilp64.a,libmkl_gnu_thread.a,libmkl_core.a,libgfortran.a,libpthread.a
LAPACK_STATIC_LIBS=libmkl_gf_ilp64.a,libmkl_sequential.a,libmkl_core.a,libgfortran.a
LARGE_FILES=TRUE
LC_ADDRESS=en_NZ.UTF-8
LC_ALL=en_NZ.UTF-8
LC_IDENTIFICATION=en_NZ.UTF-8
LC_MEASUREMENT=en_NZ.UTF-8
LC_MONETARY=en_NZ.UTF-8
LC_NAME=en_NZ.UTF-8
LC_NUMERIC=en_NZ.UTF-8
LC_PAPER=en_NZ.UTF-8
LC_TELEPHONE=en_NZ.UTF-8
LC_TIME=en_NZ.UTF-8
LDFLAGS=-L/opt/nesi/CS400_centos7_bdw/GCCcore/7.4.0/lib64 -L/opt/nesi/CS400_centos7_bdw/GCCcore/7.4.0/lib -L/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/lib -L/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/lib/intel64 -L/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/lib -L/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/lib -L/opt/nesi/CS400_centos7_bdw/Python/2.7.16-gimkl-2018b/lib
LD_LIBRARY_PATH=/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/Python/2.7.16-gimkl-2018b/lib/python2.7/site-packages/numpy-1.16.2-py2.7-linux-x86_64.egg/numpy/core/lib:/opt/nesi/CS400_centos7_bdw/Python/2.7.16-gimkl-2018b/lib:/opt/nesi/CS400_centos7_bdw/Tk/8.6.9-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/Tcl/8.6.9-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/SuiteSparse/5.4.0-gimkl-2018b-METIS-5.1.0/lib:/opt/nesi/CS400_centos7_bdw/tbb/2019_U4-GCCcore-7.4.0/build/linux_intel64_gcc_cc7.4.0_libc2.17_kernel3.10.0_release:/opt/nesi/CS400_centos7_bdw/METIS/5.1.0-GCC-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/SQLite/3.27.2-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/netCDF/4.6.2-gimpi-2018b/lib64:/opt/nesi/CS400_centos7_bdw/PCRE/8.43-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/cURL/7.64.0-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/libxslt/1.1.29-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/libxml2/2.9.9-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/libreadline/8.0-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/ncurses/6.1-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/libjpeg-turbo/2.0.2-GCCcore-7.4.0/lib64:/opt/nesi/CS400_centos7_bdw/HDF5/1.10.5-gimpi-2018b/lib:/opt/nesi/CS400_centos7_bdw/Szip/2.1.1-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/freetype/2.9.1-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/libpng/1.6.36-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/XZ/5.2.4-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/bzip2/1.0.6-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/zlib/1.2.11-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/lib/intel64:/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/lib/intel64:/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/lib64:/opt/nesi/CS400_centos7_bdw/GCCcore/7.4.0/lib/gcc/x86_64-pc-linux-gnu/7.4.0:/opt/nesi/CS400_centos7_bdw/GCCcore/7.4.0/lib64:/opt/nesi/CS400_centos7_bdw/GCCcore/7.4.0/lib:/opt/cray/pe/lib64:/opt/cray/pe/lib64/cce:/opt/cray/lib64:/opt/cray/pe/lib64:/opt/cray/pe/lib64/cce:/opt/cray/lib64:/opt/cray/pe/lib64:/opt/cray/pe/lib64/cce:/opt/cray/lib64:/opt/slurm/lib64/slurm:/opt/slurm/lib64
LD_PRELOAD=/opt/nesi/CS400_centos7_bdw/XALT/NeSI/xalt/xalt/lib64/libxalt_init.so
LESSOPEN=||/usr/bin/lesspipe.sh %s
LIBBLACS_MT=-Wl,--start-group -lmkl_blacs_intelmpi_ilp64 -Wl,--end-group
LIBBLACS=-Wl,--start-group -lmkl_blacs_intelmpi_ilp64 -Wl,--end-group
LIBBLAS_MT=-Wl,--start-group -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -Wl,--end-group -lgfortran -lpthread
LIBBLAS=-Wl,--start-group -lmkl_gf_ilp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lgfortran
LIBFFT_MT=-Wl,--start-group -lfftw3xc_gnu -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -Wl,--end-group -lpthread
LIBFFT=-Wl,--start-group -lfftw3xc_gnu -lmkl_gf_ilp64 -lmkl_sequential -lmkl_core -lgfortran -Wl,--end-group
LIBLAPACK_MT_ONLY=-Wl,--start-group -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -Wl,--end-group -lgfortran -lpthread
LIBLAPACK_MT=-Wl,--start-group -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -Wl,--end-group -lgfortran -lpthread
LIBLAPACK_ONLY=-Wl,--start-group -lmkl_gf_ilp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lgfortran
LIBLAPACK=-Wl,--start-group -lmkl_gf_ilp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lgfortran
LIBRARY_PATH=/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/Python/2.7.16-gimkl-2018b/lib/python2.7/site-packages/numpy-1.16.2-py2.7-linux-x86_64.egg/numpy/core/lib:/opt/nesi/CS400_centos7_bdw/Python/2.7.16-gimkl-2018b/lib:/opt/nesi/CS400_centos7_bdw/Tk/8.6.9-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/Tcl/8.6.9-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/SuiteSparse/5.4.0-gimkl-2018b-METIS-5.1.0/lib:/opt/nesi/CS400_centos7_bdw/tbb/2019_U4-GCCcore-7.4.0/build/linux_intel64_gcc_cc7.4.0_libc2.17_kernel3.10.0_release:/opt/nesi/CS400_centos7_bdw/METIS/5.1.0-GCC-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/SQLite/3.27.2-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/netCDF/4.6.2-gimpi-2018b/lib64:/opt/nesi/CS400_centos7_bdw/PCRE/8.43-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/cURL/7.64.0-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/libxslt/1.1.29-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/libxml2/2.9.9-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/libreadline/8.0-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/ncurses/6.1-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/libjpeg-turbo/2.0.2-GCCcore-7.4.0/lib64:/opt/nesi/CS400_centos7_bdw/HDF5/1.10.5-gimpi-2018b/lib:/opt/nesi/CS400_centos7_bdw/Szip/2.1.1-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/freetype/2.9.1-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/libpng/1.6.36-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/XZ/5.2.4-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/bzip2/1.0.6-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/zlib/1.2.11-GCCcore-7.4.0/lib:/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/lib/intel64:/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/lib/intel64:/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/lib64:/opt/nesi/CS400_centos7_bdw/GCCcore/7.4.0/lib64:/opt/nesi/CS400_centos7_bdw/GCCcore/7.4.0/lib:/opt/slurm/lib64/slurm:/opt/slurm/lib64
LIBSCALAPACK_MT_ONLY=-Wl,--start-group -lmkl_scalapack_ilp64 -Wl,--end-group -lpthread -lgfortran
LIBSCALAPACK_MT=-Wl,--start-group -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -Wl,--end-group -lgfortran -lpthread
LIBSCALAPACK_ONLY=-Wl,--start-group -lmkl_scalapack_ilp64 -Wl,--end-group -lgfortran
LIBSCALAPACK=-Wl,--start-group -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lmkl_gf_ilp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lgfortran
LIBS=-lm -lpthread
_LMFILES_=/opt/nesi/modulefiles/slurm:/opt/nesi/CS400_centos7_bdw/modules/all/XALT/NeSI.lua:/opt/nesi/modulefiles/NeSI.lua:/opt/cray/pe/craype/default/modulefiles/craype-broadwell:/opt/cray/pe/craype/default/modulefiles/craype-network-infiniband:/opt/nesi/CS400_centos7_bdw/modules/all/GCCcore/7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/GCC/7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/libpmi.lua:/opt/nesi/CS400_centos7_bdw/modules/all/impi/2018.4.274-GCC-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/gimpi/2018b.lua:/opt/nesi/CS400_centos7_bdw/modules/all/imkl/2018.4.274-gimpi-2018b.lua:/opt/nesi/CS400_centos7_bdw/modules/all/gimkl/2018b.lua:/opt/nesi/CS400_centos7_bdw/modules/all/zlib/1.2.11-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/bzip2/1.0.6-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/XZ/5.2.4-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/libpng/1.6.36-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/freetype/2.9.1-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/Szip/2.1.1-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/HDF5/1.10.5-gimpi-2018b.lua:/opt/nesi/CS400_centos7_bdw/modules/all/libjpeg-turbo/2.0.2-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/ncurses/6.1-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/libreadline/8.0-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/libxml2/2.9.9-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/libxslt/1.1.29-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/cURL/7.64.0-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/PCRE/8.43-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/netCDF/4.6.2-gimpi-2018b.lua:/opt/nesi/CS400_centos7_bdw/modules/all/SQLite/3.27.2-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/METIS/5.1.0-GCC-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/tbb/2019_U4-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/SuiteSparse/5.4.0-gimkl-2018b-METIS-5.1.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/Tcl/8.6.9-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/Tk/8.6.9-GCCcore-7.4.0.lua:/opt/nesi/CS400_centos7_bdw/modules/all/Python/2.7.16-gimkl-2018b.lua:/opt/nesi/CS400_centos7_bdw/modules/all/binutils/2.28-GCCcore-7.4.0.lua
LMOD_arch=x86_64
LMOD_CMD=/usr/share/lmod/lmod/libexec/lmod
LMOD_COLORIZE=yes
LMOD_DIR=/usr/share/lmod/lmod/libexec
LMOD_FULL_SETTARG_SUPPORT=no
LMOD_PKG=/usr/share/lmod/lmod
LMOD_PREPEND_BLOCK=normal
LMOD_SETTARG_CMD=:
__LMOD_STACK_I_MPI_PMI_LIBRARY=L29wdC9zbHVybS9saWI2NC9saWJwbWkuc28=
LMOD_sys=Linux
LMOD_SYSTEM_DEFAULT_MODULES=NeSI
LMOD_VERSION=7.3
LOADEDMODULES=slurm:XALT/NeSI:NeSI:craype-broadwell:craype-network-infiniband:GCCcore/7.4.0:GCC/7.4.0:libpmi:impi/2018.4.274-GCC-7.4.0:gimpi/2018b:imkl/2018.4.274-gimpi-2018b:gimkl/2018b:zlib/1.2.11-GCCcore-7.4.0:bzip2/1.0.6-GCCcore-7.4.0:XZ/5.2.4-GCCcore-7.4.0:libpng/1.6.36-GCCcore-7.4.0:freetype/2.9.1-GCCcore-7.4.0:Szip/2.1.1-GCCcore-7.4.0:HDF5/1.10.5-gimpi-2018b:libjpeg-turbo/2.0.2-GCCcore-7.4.0:ncurses/6.1-GCCcore-7.4.0:libreadline/8.0-GCCcore-7.4.0:libxml2/2.9.9-GCCcore-7.4.0:libxslt/1.1.29-GCCcore-7.4.0:cURL/7.64.0-GCCcore-7.4.0:PCRE/8.43-GCCcore-7.4.0:netCDF/4.6.2-gimpi-2018b:SQLite/3.27.2-GCCcore-7.4.0:METIS/5.1.0-GCC-7.4.0:tbb/2019_U4-GCCcore-7.4.0:SuiteSparse/5.4.0-gimkl-2018b-METIS-5.1.0:Tcl/8.6.9-GCCcore-7.4.0:Tk/8.6.9-GCCcore-7.4.0:Python/2.7.16-gimkl-2018b:binutils/2.28-GCCcore-7.4.0
LOGNAME=(REDACTED)
LS_COLORS=no=00:fi=00:di=00;31:ln=00;35:pi=40;33:so=01;30:do=01;30:bd=40;33;01:cd=40;33;01:or=40;31;01:su=37;41:sg=30;43:tw=30;42:ow=34;42:st=37;44:ex=01;32:*.tar=01;31:*.tgz=01;31:*.arj=01;31:*.taz=01;31:*.lzh=01;31:*.zip=01;31:*.z=01;31:*.Z=01;31:*.gz=01;31:*.bz2=01;31:*.deb=01;31:*.rpm=01;31:*.jar=01;31:*.jpg=01;35:*.jpeg=01;35:*.gif=01;35:*.bmp=01;35:*.pbm=01;35:*.pgm=01;35:*.ppm=01;35:*.tga=01;35:*.xbm=01;35:*.xpm=01;35:*.tif=01;35:*.tiff=01;35:*.png=01;35:*.mov=01;35:*.mpg=01;35:*.mpeg=01;35:*.avi=01;35:*.fli=01;35:*.gl=01;35:*.dl=01;35:*.xcf=01;35:*.xwd=01;35:*.flac=01;35:*.mp3=01;35:*.mpc=01;35:*.ogg=01;35:*.wav=01;35:
MAIL=/var/spool/mail/(REDACTED)
MANPATH=/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/share/man:/opt/nesi/CS400_centos7_bdw/Python/2.7.16-gimkl-2018b/share/man:/opt/nesi/CS400_centos7_bdw/Tk/8.6.9-GCCcore-7.4.0/man:/opt/nesi/CS400_centos7_bdw/Tcl/8.6.9-GCCcore-7.4.0/share/man:/opt/nesi/CS400_centos7_bdw/Tcl/8.6.9-GCCcore-7.4.0/man:/opt/nesi/CS400_centos7_bdw/SQLite/3.27.2-GCCcore-7.4.0/share/man:/opt/nesi/CS400_centos7_bdw/netCDF/4.6.2-gimpi-2018b/share/man:/opt/nesi/CS400_centos7_bdw/PCRE/8.43-GCCcore-7.4.0/share/man:/opt/nesi/CS400_centos7_bdw/cURL/7.64.0-GCCcore-7.4.0/share/man:/opt/nesi/CS400_centos7_bdw/libxslt/1.1.29-GCCcore-7.4.0/share/man:/opt/nesi/CS400_centos7_bdw/libxml2/2.9.9-GCCcore-7.4.0/share/man:/opt/nesi/CS400_centos7_bdw/libreadline/8.0-GCCcore-7.4.0/share/man:/opt/nesi/CS400_centos7_bdw/ncurses/6.1-GCCcore-7.4.0/share/man:/opt/nesi/CS400_centos7_bdw/libjpeg-turbo/2.0.2-GCCcore-7.4.0/share/man:/opt/nesi/CS400_centos7_bdw/freetype/2.9.1-GCCcore-7.4.0/share/man:/opt/nesi/CS400_centos7_bdw/libpng/1.6.36-GCCcore-7.4.0/share/man:/opt/nesi/CS400_centos7_bdw/XZ/5.2.4-GCCcore-7.4.0/share/man:/opt/nesi/CS400_centos7_bdw/bzip2/1.0.6-GCCcore-7.4.0/man:/opt/nesi/CS400_centos7_bdw/zlib/1.2.11-GCCcore-7.4.0/share/man:/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/man:/opt/nesi/CS400_centos7_bdw/GCCcore/7.4.0/share/man:/opt/slurm/share/man:/usr/share/lmod/lmod/share/man:/home/(REDACTED)/.local/share/man:/opt/slurm/share/man:/usr/local/share/man:/usr/share/man/overrides:/usr/share/man:/opt/ibutils/share/man:/opt/slurm/share/man:/usr/local/share/man:/usr/share/man/overrides:/usr/share/man:/opt/ibutils/share/man:/cm/local/apps/environment-modules/current/share/man:/cm/local/apps/environment-modules/current/share/man:/cm/local/apps/environment-modules/current/share/man
MAYBE_SYSVSHMEM=ARMCI_DEFAULT_SHMMAX_UBOUND=513847
MKL_EXAMPLES=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/examples/
MKLROOT=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl
MODULEPATH=/home/(REDACTED)/privatemodules:/opt/cray/pe/craype/default/modulefiles:/opt/cray/pe/modulefiles:/opt/cray/modulefiles:/opt/modulefiles:/opt/nesi/modulefiles:/opt/nesi/CS400_centos7_bdw/modules/all:/opt/nesi/share/modules/all:/cm/local/modulefiles
MODULEPATH_ROOT=/usr/share/modulefiles
MODULESHOME=/usr/share/lmod/lmod
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NWCHEM_TARGET=LINUX64
NWCHEM_TOP=/scale_wlg_nobackup/filesets/nobackup/nesi99999/brob695/easybuild/build/NWChem/6.8.1.revision133/gimkl-2018b-2018-06-14-Python-2.7.16/nwchem-6.8.1
OLDPWD=/nesi/nobackup/nesi99999/brob695/easybuild/build/NWChem/6.8.1.revision133/gimkl-2018b-2018-06-14-Python-2.7.16/nwchem-6.8.1
OPTFLAGS=-O2 -ftree-vectorize -march=native
OS_ARCH_STRING=centos7
PATH=/opt/nesi/CS400_centos7_bdw/XALT/NeSI/xalt/xalt/bin:/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin:/opt/nesi/CS400_centos7_bdw/Python/2.7.16-gimkl-2018b/bin:/opt/nesi/CS400_centos7_bdw/Tk/8.6.9-GCCcore-7.4.0/bin:/opt/nesi/CS400_centos7_bdw/Tcl/8.6.9-GCCcore-7.4.0/bin:/opt/nesi/CS400_centos7_bdw/SuiteSparse/5.4.0-gimkl-2018b-METIS-5.1.0/bin:/opt/nesi/CS400_centos7_bdw/METIS/5.1.0-GCC-7.4.0/bin:/opt/nesi/CS400_centos7_bdw/SQLite/3.27.2-GCCcore-7.4.0/bin:/opt/nesi/CS400_centos7_bdw/netCDF/4.6.2-gimpi-2018b/bin:/opt/nesi/CS400_centos7_bdw/PCRE/8.43-GCCcore-7.4.0/bin:/opt/nesi/CS400_centos7_bdw/cURL/7.64.0-GCCcore-7.4.0/bin:/opt/nesi/CS400_centos7_bdw/libxslt/1.1.29-GCCcore-7.4.0/bin:/opt/nesi/CS400_centos7_bdw/libxml2/2.9.9-GCCcore-7.4.0/bin:/opt/nesi/CS400_centos7_bdw/libreadline/8.0-GCCcore-7.4.0/bin:/opt/nesi/CS400_centos7_bdw/ncurses/6.1-GCCcore-7.4.0/bin:/opt/nesi/CS400_centos7_bdw/libjpeg-turbo/2.0.2-GCCcore-7.4.0/bin:/opt/nesi/CS400_centos7_bdw/HDF5/1.10.5-gimpi-2018b/bin:/opt/nesi/CS400_centos7_bdw/freetype/2.9.1-GCCcore-7.4.0/bin:/opt/nesi/CS400_centos7_bdw/libpng/1.6.36-GCCcore-7.4.0/bin:/opt/nesi/CS400_centos7_bdw/XZ/5.2.4-GCCcore-7.4.0/bin:/opt/nesi/CS400_centos7_bdw/bzip2/1.0.6-GCCcore-7.4.0/bin:/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/bin:/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/bin:/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/bin64:/opt/nesi/CS400_centos7_bdw/GCCcore/7.4.0/bin:/home/(REDACTED)/bin:/home/(REDACTED)/.local/bin:/home/(REDACTED)/sw/bin:/home/(REDACTED)/code/github-bpr-toolchest:/usr/lpp/mmfs/bin:/opt/slurm/sbin:/opt/slurm/bin:/opt/nesi/share/bin:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/opt/nesi/bin:/opt/ibutils/bin
PE_PRODUCT_LIST=CRAYPE_BROADWELL
PKG_CONFIG_PATH=/opt/nesi/CS400_centos7_bdw/Python/2.7.16-gimkl-2018b/lib/pkgconfig:/opt/nesi/CS400_centos7_bdw/Tk/8.6.9-GCCcore-7.4.0/lib/pkgconfig:/opt/nesi/CS400_centos7_bdw/Tcl/8.6.9-GCCcore-7.4.0/lib/pkgconfig:/opt/nesi/CS400_centos7_bdw/SQLite/3.27.2-GCCcore-7.4.0/lib/pkgconfig:/opt/nesi/CS400_centos7_bdw/netCDF/4.6.2-gimpi-2018b/lib64/pkgconfig:/opt/nesi/CS400_centos7_bdw/PCRE/8.43-GCCcore-7.4.0/lib/pkgconfig:/opt/nesi/CS400_centos7_bdw/cURL/7.64.0-GCCcore-7.4.0/lib/pkgconfig:/opt/nesi/CS400_centos7_bdw/libxslt/1.1.29-GCCcore-7.4.0/lib/pkgconfig:/opt/nesi/CS400_centos7_bdw/libxml2/2.9.9-GCCcore-7.4.0/lib/pkgconfig:/opt/nesi/CS400_centos7_bdw/libreadline/8.0-GCCcore-7.4.0/lib/pkgconfig:/opt/nesi/CS400_centos7_bdw/libjpeg-turbo/2.0.2-GCCcore-7.4.0/lib64/pkgconfig:/opt/nesi/CS400_centos7_bdw/HDF5/1.10.5-gimpi-2018b/lib/pkgconfig:/opt/nesi/CS400_centos7_bdw/freetype/2.9.1-GCCcore-7.4.0/lib/pkgconfig:/opt/nesi/CS400_centos7_bdw/libpng/1.6.36-GCCcore-7.4.0/lib/pkgconfig:/opt/nesi/CS400_centos7_bdw/XZ/5.2.4-GCCcore-7.4.0/lib/pkgconfig:/opt/nesi/CS400_centos7_bdw/zlib/1.2.11-GCCcore-7.4.0/lib/pkgconfig
PRECFLAGS=-fno-math-errno
PROFILE_NESI=1
PWD=/nesi/nobackup/nesi99999/brob695/easybuild/build/NWChem/6.8.1.revision133/gimkl-2018b-2018-06-14-Python-2.7.16/nwchem-6.8.1/src
PYTHONHOME=/opt/nesi/CS400_centos7_bdw/Python/2.7.16-gimkl-2018b
PYTHONVERSION=2.7
QT_GRAPHICSSYSTEM_CHECKED=1
SACCT_FORMAT=jobid%-14,jobname%-14,elapsed%11,totalcpu%12,alloccpus%5,maxrss%8,state%-10
SCALAPACK_INC_DIR=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/include
SCALAPACK_LIB_DIR=/opt/nesi/CS400_centos7_bdw/imkl/2018.4.274-gimpi-2018b/mkl/lib/intel64
SCALAPACK=-L/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/lib64 -Wl,--start-group -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -Wl,--end-group -lgfortran -lpthread
SCALAPACK_MT_STATIC_LIBS=libmkl_scalapack_ilp64.a,libmkl_blacs_intelmpi_ilp64.a,libmkl_gf_ilp64.a,libmkl_gnu_thread.a,libmkl_core.a,libgfortran.a,libpthread.a
SCALAPACK_STATIC_LIBS=libmkl_scalapack_ilp64.a,libmkl_blacs_intelmpi_ilp64.a,libmkl_gf_ilp64.a,libmkl_sequential.a,libmkl_core.a,libgfortran.a
SHELL=/bin/bash
SHLVL=3
SINFO_FORMAT=%9P %5a %8s %.10l %.6c %.6z %.7D %10T %N
SINGULARITY_BINDPATH=/opt/nesi/CS400_centos7_bdw/XALT/NeSI/xalt/xalt
SINGULARITYENV_LD_PRELOAD=/opt/nesi/CS400_centos7_bdw/XALT/NeSI/xalt/xalt/lib64/libxalt_init.so
SLURM_CLUSTER_NAME=mahuika
SLURM_CPUS_PER_TASK=8
SLURM_JOB_ACCOUNT=nesi99999
SLURM_JOB_CPUS_PER_NODE=8
SLURM_JOB_ID=9932486
SLURM_JOBID=9932486
SLURM_JOB_NAME=InteractiveJob
SLURM_JOB_NODELIST=wbn233
SLURM_JOB_NUM_NODES=1
SLURM_JOB_PARTITION=large
SLURM_JOB_QOS=staff
SLURM_MEM_PER_NODE=8192
SLURM_NNODES=1
SLURM_NODE_ALIASES=(null)
SLURM_NODELIST=wbn233
SLURM_SUBMIT_DIR=/scale_wlg_persistent/filesets/home/(REDACTED)
SLURM_SUBMIT_HOST=mahuika02.mahuika.nesi.org.nz
SLURM_TASKS_PER_NODE=1
SOFTWARE_STACK=nesi
SQUEUE_ALL=yes
SQUEUE_FORMAT=%.18i %.18u %.14a %.24j %.3t %9r %19S %.10M %.10L %.5D %.4C %.8m
SQUEUE_SORT=-t,e,S
SSH_AGENT_PID=22477
SSH_AUTH_SOCK=/tmp/ssh-b5EKidLOZKpb/agent.22476
SSH_CLIENT=192.168.94.65 58849 22
SSH_CONNECTION=192.168.94.65 58849 192.168.94.16 22
SSH_TTY=/dev/pts/258
SYSTEM_STRING=CS400
TBB_ROOT=/opt/nesi/CS400_centos7_bdw/tbb/2019_U4-GCCcore-7.4.0
TBBROOT=/opt/nesi/CS400_centos7_bdw/tbb/2019_U4-GCCcore-7.4.0/
TERM=screen
TMUX_PANE=%0
TMUX=/tmp/tmux-3502/default,180812,0
TZ=NZ
USE_64to32=y
USE_MPIF4=Y
USE_MPIF=Y
USE_MPI=Y
USE_NOFSCHECK=TRUE
USE_NOIO=TRUE
USE_OPENMP=Y
USE_PYTHONCONFIG=Y
USER=(REDACTED)
USE_SCALAPACK=Y
_=/usr/bin/env
XALT_DATE_TIME=2020_01_15_16_24_34_2654
XALT_DIR=/opt/nesi/CS400_centos7_bdw/XALT/NeSI/xalt/xalt/
XALT_EXECUTABLE_TRACKING=yes
__XALT_INITIAL_STATE__=LD_PRELOAD
XALT_RANDOM_NUMBER=  0.005032
XALT_SCALAR_SAMPLING=yes
XDG_RUNTIME_DIR=/run/user/3502
XDG_SESSION_ID=291487

I tried bolding the obviously NWchem-relevant variables in the list above, but the interface would not let me mark bold text inside a code block. They are however sorted into alphabetical order, based on the first alphanumeric character (even if preceded by an underscore or similar).

The commands I try to follow are:

cd $NWCHEM_TOP/src
make nwchem_config
# Trying without -j 8 doesn't seem to make much difference
make -j 8

The configuration seems to proceed well enough, except for a few instances of the following:

/scale_wlg_nobackup/filesets/nobackup/nesi99999/brob695/easybuild/build/NWChem/6.8.1.revision133/gimkl-2018b-2018-06-14-Python-2.7.16/nwchem-6.8.1/src/tools/install/bin/ga-config: Command not found

The build, however, gets this:

<snip>
*** Configuring Parallel Tools ****

../ga-5.6.5/configure --prefix=/scale_wlg_nobackup/filesets/nobackup/nesi99999/brob695/easybuild/build/NWChem/6.8.1.revision133/gimkl-2018b-2018-06-14-Python-2.
7.16/nwchem-6.8.1/src/tools/install --with-tcgmsg --with-mpi=-I/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/intel64/include/gfortran/7.1.0 -I/opt/nesi/
CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/intel64/include -L/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/intel64/lib/release_mt -L/opt/nesi/CS400_cen
tos7_bdw/impi/2018.4.274-GCC-7.4.0/intel64/lib -lmpifort -lmpi -lmpigi -ldl -lrt -lpthread --enable-peigs --enable-underscoring --disable-mpi-tests --with-scala
pack=-L/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/lib64 -Wl,--start-group -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lmkl_gf_ilp64 -lmkl_gnu_t
hread -lmkl_core -Wl,--end-group -lgfortran -lpthread --without-lapack --with-blas8=-L/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/lib64 -Wl,--start-gr
oup -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -Wl,--end-group -lgfortran -lpthread --with-openib=/usr/include 
/usr/lib64 -libumad -libverbs -lpthread -lrt CC=gcc CXX=g++ F77=gfortran FFLAGS=-fno-aggressive-loop-optimizations ARMCI_DEFAULT_SHMMAX_UBOUND=131072
checking build system type... x86_64-pc-linux-gnu
checking host system type... x86_64-pc-linux-gnu
checking for TARGET base (64bit-ness checked later)... LINUX
checking whether we think this system is what we call SYSV... yes
checking whether we are cross compiling... no
checking for a BSD-compatible install... /usr/bin/install -c
checking whether build environment is sane... yes
checking for a thread-safe mkdir -p... /usr/bin/mkdir -p
checking for gawk... gawk
checking whether make sets $(MAKE)... yes
checking whether make supports nested variables... yes
checking whether to enable maintainer-specific portions of Makefiles... no
configure: Detected VPATH build
configure: 
configure: C compiler
configure: 
checking for style of include used by make... GNU
checking whether the C compiler works... no
configure: error: in `/scale_wlg_nobackup/filesets/nobackup/nesi99999/brob695/easybuild/build/NWChem/6.8.1.revision133/gimkl-2018b-2018-06-14-Python-2.7.16/nwchem-6.8.1/src/tools/build':
configure: error: C compiler cannot create executables
See `config.log' for more details
make[1]: *** [build/config.status] Error 1
make[1]: Leaving directory `/scale_wlg_nobackup/filesets/nobackup/nesi99999/brob695/easybuild/build/NWChem/6.8.1.revision133/gimkl-2018b-2018-06-14-Python-2.7.16/nwchem-6.8.1/src/tools'
make: *** [libraries] Error 1

And the file $NWCHEM_TOP/src/tools/build/config.log contains this:

<snip>
configure:4843: $? = 1
configure:4863: checking whether the C compiler works
configure:4885: gcc -m64 -Wall -O3 -funroll-loops -ffast-math  -fopenmp -g  -I.  -I/scale_wlg_nobackup/filesets/nobackup/nesi99999/brob695/easybuild/build/NWChe
m/6.8.1.revision133/gimkl-2018b-2018-06-14-Python-2.7.16/nwchem-6.8.1/src/include -I/scale_wlg_nobackup/filesets/nobackup/nesi99999/brob695/easybuild/build/NWCh
em/6.8.1.revision133/gimkl-2018b-2018-06-14-Python-2.7.16/nwchem-6.8.1/src/tools/install/include -DMPICH_NO_ATTR_TYPE_TAGS -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46
 -DUSE_OPENMP -DEXT_INT -DLINUX -DLINUX64 -DNOIO -DEAFHACK -DPARALLEL_DIAG  -fopenmp -Wl,--export-dynamic  -L/scale_wlg_nobackup/filesets/nobackup/nesi99999/bro
b695/easybuild/build/NWChem/6.8.1.revision133/gimkl-2018b-2018-06-14-Python-2.7.16/nwchem-6.8.1/lib/LINUX64 -L/scale_wlg_nobackup/filesets/nobackup/nesi99999/br
ob695/easybuild/build/NWChem/6.8.1.revision133/gimkl-2018b-2018-06-14-Python-2.7.16/nwchem-6.8.1/src/tools/install/lib conftest.c -lccsd -lmcscf -lselci -lmp2 -
lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwint
s -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lps
pw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -ldimqm -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil  -L/opt/nesi/CS400_centos7_bdw/impi/2018.4
.274-GCC-7.4.0/lib64 -Wl,--start-group -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -Wl,--end-group -lgfortran -l
pthread  -L/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/lib64 -Wl,--start-group -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lmkl_gf_ilp64 -lmkl_g
nu_thread -lmkl_core -Wl,--end-group -lgfortran -lpthread  -lnwclapack  -lnwcblas   -L/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/intel64/lib/release_
mt -L/opt/nesi/CS400_centos7_bdw/impi/2018.4.274-GCC-7.4.0/intel64/lib -lmpifort -lmpi -lmpigi -ldl -lrt -lpthread     -lpthread  -lnwcutil -lpython2.7 -ldl -lm
 -lpthread -lutil -lm  -lpython2.7 -ldl -lm -lpthread -lutil -lm -Xlinker -export-dynamic   >&5
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lccsd
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lmcscf
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lselci
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lmp2
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lmoints
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lstepper
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -ldriver
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -loptim
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lnwdft
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lgradients
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lcphf
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lesp
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lddscf
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -ldangchang
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lguess
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lhessian
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lvib
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lnwcutil
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lrimp2
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lproperty
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lsolvation
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lnwints
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lprepar
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lnwmd
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lnwpw
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lofpw
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lpaw
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lpspw
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lband
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lnwpwlib
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lcafe
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lspace
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lanalyze
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lqhop
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lpfft
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -ldplot
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lnwpython
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -ldrdy
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lvscf
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lqmmm
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lqmd
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -letrans
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lpspw
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -ltce
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lbq
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lmm
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lcons
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lperfm
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -ldntmc
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lccca
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -ldimqm
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lnwcutil
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lga
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -larmci
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lpeigs
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lperfm
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lcons
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lbq
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lnwcutil
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lnwclapack
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lnwcblas
/opt/nesi/CS400_centos7_bdw/binutils/2.28-GCCcore-7.4.0/bin/ld.gold: error: cannot find -lnwcutil
collect2: error: ld returned 1 exit status
configure:4889: $? = 1
configure:4927: result: no
configure: failed program was:
| /* confdefs.h */
| #define PACKAGE_NAME "Global Arrays (GA)"
| #define PACKAGE_TARNAME "ga"
| #define PACKAGE_VERSION "5.6.5"
| #define PACKAGE_STRING "Global Arrays (GA) 5.6.5"
| #define PACKAGE_BUGREPORT "hpctools@pnl.gov"
| #define PACKAGE_URL "http://hpc.pnl.gov/globalarrays/"
| #define LINUX 1
| #define SYSV 1
| #define PACKAGE "ga"
| #define VERSION "5.6.5"
| #define MSG_COMMS_MPI 1
| #define ENABLE_PEIGS 1
| #define ENABLE_EISPACK 0
| #define ENABLE_PROFILING 0
| /* end confdefs.h.  */
| 
| int
| main ()
| {
| 
|   ;
|   return 0;
| }
configure:4932: error: in `/scale_wlg_nobackup/filesets/nobackup/nesi99999/brob695/easybuild/build/NWChem/6.8.1.revision133/gimkl-2018b-2018-06-14-Python-2.7.16/nwchem-6.8.1/src/tools/build':
configure:4934: error: C compiler cannot create executables
See `config.log' for more details
<snip>

I'm at a bit of a loss here, especially since it seems to be trying to link NWChem libraries in before they are built. Can anyone help me as to what I'm doing wrong? I have tried the 64_to_32 things, to no avail, and have also tried building the libs explicitly, which didn't help either as I got to the same error. Any advice would be welcome.