Recipe to compile abinit on UBUNTU 10.04/12.04 (64bits)

Post by **admin** » Tue Nov 01, 2011 11:08 am

Recipe for a Core-i7 / ubuntu 10.04 or 12.04 (64bits) / abinit 6.8.x or better :

from a fresh install :

1) installation of theses packages :

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apt-get -y install gcc g++ gfortran
apt-get -y install patch
apt-get -y install libnetcdf-dev
apt-get -y install fftw3 libfftw3-dev

apt-get -y install libatlas-base-dev  libatlas3gf-base
apt-get -y install liblapack3gf liblapack-dev
apt-get -y install libblas3gf libblas-dev

apt-get -y install openmpi-bin openmpi-common libopenmpi-dev

2) download of abinit sources ( http://www.abinit.org )

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cd /tmp
wget http://ftp.abinit.org/abinit-6.8.2.tar.gz
tar xzf abinit-6.8.2.tar.gz
cd abinit-6.8.2

3) create a "ubuntu.ac" file :

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prefix="/usr/local"
enable_mpi="yes"
enable_mpi_io="yes"
with_mpi_prefix="/usr"
with_netcdf_incs="-I/usr/include"
with_netcdf_libs="-L/usr/lib64 -lnetcdf -lnetcdff"
with_fft_flavor="fftw3"
with_fft_incs="-I/usr/include/"
with_fft_libs="-L/usr/lib64 -lfftw3"
with_linalg_flavor="atlas"
with_linalg_libs="-L/usr/lib64 -llapack -lf77blas -lcblas -latlas"
with_dft_flavor="atompaw+bigdft+libxc+wannier90"
enable_gw_dpc="yes"
enable_maintainer_checks="no"
enable_test_timeout="yes"
enable_gui_build="no"

4) make abinit & co

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 ./configure --with-config-file="./ubuntu.ac"
make mj4
make install

abinit & binaries are in "/usr/local/bin" folder ( you can the destination folder with 'prefix=' option)