compile nwchem-6.3 with mkl (blas e lapack) sequential


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1:02:37 PM PDT - Wed, Mar 19th 2014
Hi all,

My build script is:

  1. /bin/bash
export NWCHEM_TOP="/opt/nwchem"
export NWCHEM_TARGET="LINUX64"
export ARMCI_NETWORK="SOCKETS"

  1. export USE_MPI="y"
  2. export USE_MPIF="y"
  3. export USE_MPIF4="y"
  4. export MPI_LIB="/usr/local/lib"
  5. export MPI_INCLUDE="/usr/local/include"
  6. export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"
  7. export TCGRSH="ssh"

export NWCHEM_MODULES="all python"
export LARGE_FILES="TRUE"
export USE_NOFSCHECK="TRUE"
export LIB_DEFINES="-DDFLT_TOT_MEM=16777216"
export MRCC_THEORY="TRUE"
export NWCHEM_MODULES="all"

export PYTHONHOME="/usr"
export PYTHONVERSION="2.7"
export USE_PYTHON64="y"

export MKLROOT="/opt/intel/mkl"
export MKL_LIB="/opt/intel/mkl/lib/intel64"
export MKL_INCLUDE="$MKLROOT/include/intel64/ilp64"
export HAS_BLAS="yes"
export BLAS_SIZE=8
export BLAS_LIB=" $MKLROOT/lib/intel64/libmkl_blas95_ilp64.a -Wl,--start-group $MKLROOT/lib/intel64/libmkl_intel_ilp64.a $MKLROOT/lib/intel64/libmkl_core.a $MKLROOT/lib/intel64/libmkl_sequential.a -Wl,--end-group -lpthread -lm"
export BLASOPT="$BLAS_LIB"
export LAPACK_SIZE=8
export LAPACK=" $MKLROOT/lib/intel64/libmkl_lapack95_ilp64.a -Wl,--start-group $MKLROOT/lib/intel64/libmkl_intel_ilp64.a $MKLROOT/lib/intel64/libmkl_core.a $MKLROOT/lib/intel64/libmkl_sequential.a -Wl,--end-group -lpthread -lm"
export LAPACK_LIB="$LAPACK"

  1. export USE_SCALAPACK="y"
  2. export SCALAPACK_SIZE=8
  3. export SCALAPACK=" $MKLROOT/lib/intel64/libmkl_scalapack_ilp64.a -Wl,--start-group $MKLROOT/lib/intel64/libmkl_cdft_core.a $MKLROOT/lib/intel64/libmkl_intel_ilp64.a $MKLROOT/lib/intel64/libmkl_core.a $MKLROOT/lib/intel64/libmkl_sequential.a -Wl,--end-group $MKLROOT/lib/intel64/libmkl_blacs_intelmpi_ilp64.a -lpthread -lm"
  4. export SCALAPACK_LIB="$SCALAPACK"

export FC=ifort
export CFLAGS=" -i8 -I$(MKLROOT)/include/intel64/ilp64 -I$(MKLROOT)/include"

export CC=icc
export CCFLAGS=" -DMKL_ILP64 -I$MKLROOT/include/intel64/ilp64 -I$MKLROOT/include"

cd /opt/nwchem/src
make clean
make nwchem_config
make -j8

Whats wrong in this config?

Thanks
André