HOWTO: compiling nwchem-6.5 beta on Ubuntu 14.04 x86-64


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Gets Around
updated instructions
Incorporating feedback from above, to ensure that you get the latest Global Arrays and use default compiler settings:

svn checkout https://svn.pnl.gov/svn/nwchem/branches/release-6-5-patches nwchem-6.5
cd nwchem-6.5/src/tools
./get-tools
cd ../..

export USE_NOFSCHECK=TRUE
export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=`pwd`
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export LARGE_FILES=TRUE
export ENABLE_COMPONENT=yes
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export PYTHONCONFIGDIR=config-x86_64-linux-gnu
export CC=gcc
export FC=gfortran
export HAS_BLAS=yes
export BLASOPT="-L/opt/science/openblas/64/lib -lopenblas"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export ARMCI_NETWORK=SOCKETS
export MPI_LOC=/usr/lib/openmpi/
export MPI_LIB=/usr/lib/openmpi/lib
export MPI_INCLUDE=/usr/lib/openmpi/include
export LIBMPI="-lpthread -L$MPI_LIB -lmpi_f90 -lmpi_f77 -lmpi"
export MRCC_METHODS=y
export CCSDTQ=y
export CCSDTLR=y
export IPCCSD=y
export EACCSD=y
cd $NWCHEM_TOP/src
make clean
make nwchem_config 2>&1 | tee make.nwchem_config.log
make
cd ../contrib
./getmem.nwchem