Compiling nwchem-6.3 in a contemporary HPC with Xeon PHI


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8:46:59 AM PDT - Thu, Jun 5th 2014
Environment settings used in compiling "armci+openmp" binary (openib drivers are used)
setenv MKLROOT /apps/intel/ComposerXE2013/composer_xe_2013.5.192/mkl
setenv NWCHEM_TARGET LINUX64
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 LAPACK_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 LAPACK_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 -openmp -xavx -no-prec-div -funroll-loops"
setenv COPTIMIZE "-O3 -openmp -xavx -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
setenv NWCHEM_MODULES all
setenv USE_MPI y
setenv USE_MPIF y
setenv USE_MPIF4 y
setenv MPI_INCLUDE "-I/apps/OpenMPI/1.6.5-intel13.1/include -I/apps/OpenMPI/1.6.5-intel13.1/lib"
setenv MPI_LIB -L/apps/OpenMPI/1.6.5-intel13.1/lib
setenv LIBMPI "-lmpi_f90 -lmpi_f77 -lmpi -ldl -lm -lrt -lnsl -lutil"
setenv ARMCI_NETWORK OPENIB
setenv MSG_COMMS MPI
setenv IB_INCLUDE /usr/include
setenv IB_LIB /usr/lib64
setenv IB_LIB_NAME -libverbs
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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