Recipe to compile abinit 7.8.2 on UBUNTU 14.04 (64bits)

Post by **admin** » Sun Sep 28, 2014 7:37 pm

Recipe for a x86-64 / ubuntu 14.04 (64bits) / abinit 7.8.2 :

Same procedure as for ubuntu 13.04 (64bits)/abinit 7.6.3 but without installing the etsf-io package.

We need etsf-io version 1.0.4 for abinit 7.8.x but, up to now, only version 1.0.3 is available on ubuntu :

root@ktulu:~# apt-cache show etsf-io | grep Filename
Filename: pool/universe/e/etsf-io/etsf-io_1.0.3-4build1_amd64.deb

Then, from a fresh install :

1) installation of theses packages :

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sudo apt-get -y install gcc g++ gfortran
sudo apt-get -y install patch

sudo apt-get -y install libnetcdf-dev

sudo apt-get -y install libfftw3-dev

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

sudo 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-7.8.2.tar.gz
tar xzf abinit-7.8.2.tar.gz
cd abinit-7.8.2

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_trio_flavor="netcdf+etsf_io"
with_netcdf_incs="-I/usr/include"
with_netcdf_libs="-L/usr/lib -lnetcdf -lnetcdff"
with_fft_flavor="fftw3"
with_fft_incs="-I/usr/include/"
with_fft_libs="-L/usr/lib/x86-64-linux-gnu/ -lfftw3 -lfftw3f"
with_linalg_flavor="atlas"
with_linalg_libs="-L/usr/lib64 -llapack -lf77blas -lcblas -latlas"
with_dft_flavor="atompaw+libxc"
#with_dft_flavor="atompaw+bigdft+libxc+wannier90"

4) make abinit

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 ./configure --with-config-file="./ubuntu.ac"
make multi multi_nprocs=10

For the next steps ( 5-> 7 ), you can visit this topic.