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

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Gets Around
Threads 18
Posts 133
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
Edited On 12:55:59 AM PDT - Sat, Aug 30th 2014 by Mernst


Who's here now Members 0 Guests 0 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC