Compiling nwchem-6.3 in a contemporary HPC with Xeon PHI


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Environment settings used in compiling "comex" binary
Environment settings used in compiling "comex" binary
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_sequential -lmkl_core -lpthread -lm"
setenv BLAS_LIB "-L/apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm"
setenv BLAS_SIZE 8
setenv SCALAPACK_SIZE 8
setenv ARMCI_NETWORK MPI-TS
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 -xavx -no-prec-div -funroll-loops"
setenv COPTIMIZE "-O3 -xavx -no-prec-div -funroll-loops"
setenv FFLAGS " -i8 -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 -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 -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 -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 -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 -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 NWCHEM_MODULES all
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Dr. O. Baris Malcioglu,
University of Liege,
Bât. B5 Physique de la matière condensée
allée du 6 Août 17
4000 Liège 1
Belgique