I have tried with
module load intel/compiler/64/14.0/2013_sp1.3.174
module load intel-mpi/64/4.1.3/049
module load intel/mkl/64/11.1/2013_sp1.3.174
and
module load intel/compiler/64/15.0.0.090
module load intel/mpi/64/5.0.1.035
module load intel/mkl/64/11.2
Build script
export NWCHEM_TOP=/apps/nwchem/offline/6.5-intel-impi
export NWCHEM_TARGET=LINUX64
export NWCHEM_LONG_PATHS=Y
# USE_NOIO can be set to avoid NWChem 6.5 doing I/O for the ddscf, mp2 and ccsd modules (it automatically sets USE_NOFSCHECK, too).
# It is strongly recommended on large clusters or supercomputers or any computer lacking any fast and large local filesystem.
export USE_NOIO=TRUE
# LIB_DEFINES can be set to pass additional defines to the C preprocessor (for both Fortran and C), e.g.
# Note: -DDFLT_TOT_MEM sets the default dynamic memory available for NWChem to run, where the units are in doubles.
export LIB_DEFINES='-DDFLT_TOT_MEM=16777216'
export ARMCI_NETWORK=OPENIB
export IB_HOME=/usr
export IB_INCLUDE=/usr/include
export IB_LIB=/usr/lib64
export IB_LIB_NAME="-libumad -libverbs -lpthread"
export USE_MPI=Y
export USE_MPIF=Y
export USE_MPIF4=Y
export MPI_LOC=$I_MPI_ROOT
export MPI_INCLUDE="-I$I_MPI_ROOT/include64"
export MPI_LIB="-L$I_MPI_ROOT/lib64"
export LIBMPI="-lmpiif -lmpi -ldl -lrt -lpthread"
export NWCHEM_MPIF_WRAP="mpiifort"
export NWCHEM_MPIC_WRAP="mpiicc"
export NWCHEM_MPICXX_WRAP="mpiicpc"
export NWCHEM_MODULES="all"
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export HAS_BLAS=yes
export USE_SCALAPACK=y
export MKLLIB=$MKLROOT/lib/intel64
export MKLINC=$MKLROOT/include
export BLASOPT="-L$MKLLIB -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export LAPACK_LIB="-L$MKLLIB -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export BLAS_LIB="-L$MKLLIB -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export SCALAPACK="-L$MKLLIB -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export SCALAPACK_LIB="-L$MKLLIB -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export SCALAPACK_SIZE=8
export BLAS_SIZE=8
export FC=ifort
export F77=ifort
export CC=icc
export CXX=icpc
export AR=xiar
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