Yesterdays tests were successful, so today I tried enabling threading in MKL (openmp)
setenv MKLROOT /apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl
setenv NWCHEM_TARGET LINUX64
setenv BLASOPT "-L/apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_core -lmkl_intel_thread -lpthread -lm"
setenv BLAS_LIB "-L/apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_core -lmkl_intel_thread -lpthread -lm"
setenv BLAS_SIZE 8
setenv SCALAPACK_SIZE 8
setenv ARMCI_NETWORK OPENIB
setenv FC ifort
setenv CC icc
setenv CXX icpc
setenv FXX ifort
setenv MPI_CXX icpc
setenv MPI_CC icc
setenv MPI_F90 ifort
setenv FOPTIMIZE "-O3 -no-prec-div -funroll-loops"
setenv COPTIMIZE "-O3 -no-prec-div -funroll-loops"
setenv FFLAGS " -i8 -openmp -I/apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl/include/intel64/ilp64 -I/apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl/include"
setenv FOPTIONS " -i8 -openmp -I/apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl/include/intel64/ilp64 -I/apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl/include"
setenv CFLAGS " -DMKL_ILP64 -openmp -I/apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl/include/intel64/ilp64 -I/apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl/include"
setenv COPTIONS " -DMKL_ILP64 -openmp -I/apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl/include/intel64/ilp64 -I/apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl/include"
setenv CXXFLAGS " -DMKL_ILP64 -openmp -I/apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl/include/intel64/ilp64 -I/apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl/include"
setenv CXXOPTIONS " -DMKL_ILP64 -openmp -I/apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl/include/intel64/ilp64 -I/apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl/include"
setenv USE_OPENMP y
However, this resulted in a binary that gives segmentation faults. I'll try with more conservative optimisations.
For the record, this is the full environment settings from build_nwchem
NWCHEM_TOP = /home/hpc/mptf/mptf21/Prog/nwchem-6.3-lima
NWCHEM_TARGET = LINUX64
NWCHEM_MODULES = all
USE_MPI = y
USE_MPIF = y
USE_MPIF4 = y
MPI_INCLUDE = -I/apps/OpenMPI/1.7.2-intel13.1/include -I/apps/OpenMPI/1.7.2-intel13.1/lib
MPI_LIB = -L/apps/OpenMPI/1.7.2-intel13.1/lib
LIBMPI = -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi
MPI_F90 = ifort
MPI_CC = icc
MPI_CXX = icpc
ARMCI_NETWORK = OPENIB
MSG_COMMS = MPI
IB_INCLUDE = /usr/include
IB_LIB = /usr/lib64
IB_LIB_NAME = -libverbs
BLASOPT = -L/apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_core -lmkl_intel_thread -lpthread -lm
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