armageddon.chimfar.unimo.it¶

The installation of user’s packages described below assumes bash shell:

packages are installed under ~/CAMd:
```
mkdir ~/CAMd
cd ~/CAMd
```

download the customize_armageddon.py and set_env_armageddon.sh files:

wget https://svn.fysik.dtu.dk/projects/gpaw/trunk/doc/platforms/Linux/customize_armageddon.py
wget https://svn.fysik.dtu.dk/projects/gpaw/trunk/doc/platforms/Linux/set_env_armageddon.sh

scalapack = False

extra_compile_args = ['-O3', '-std=c99', '-fpic']

compiler = 'gcc'
mpicompiler = '/home/firegam/CAMd/openmpi-1.4.3-1/bin/mpicc'
mpilinker = mpicompiler

libraries = ['mkl_lapack', 'mkl_core', 'mkl_sequential', 'mkl_gf_lp64', 'iomp5']

mkl_lib_path = '/opt/intel/Compiler/11.1/072/mkl/lib/em64t/'
ompi_lib_path = '/home/firegam/CAMd/openmpi-1.4.3-1/lib'

library_dirs = [mkl_lib_path, ompi_lib_path]

extra_link_args =['-Wl,-rpath='+mkl_lib_path+',-rpath='+ompi_lib_path]

define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')]
define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')]

download packages with download_armageddon.sh, buy running sh download_armageddon.sh:

#!/bin/sh

export APPS="/home/firegam/CAMd"
export MODULEFILES="${APPS}/modulefiles"

INSTALL_DACAPO=False

# download packages
openmpi_version=1.4.3
wget http://www.open-mpi.org/software/ompi/v1.4/downloads/openmpi-${openmpi_version}.tar.bz2
nose_version=0.11.3
wget http://python-nose.googlecode.com/files/nose-${nose_version}.tar.gz
numpy_version=1.1.1
wget http://downloads.sourceforge.net/numpy/numpy-${numpy_version}.tar.gz
numpy_version=1.5.0
wget http://downloads.sourceforge.net/numpy/numpy-${numpy_version}.tar.gz
ase_version=3.4.1.1765
wget https://wiki.fysik.dtu.dk/ase-files/python-ase-${ase_version}.tar.gz
gpaw_version=0.7.2.6974
wget https://wiki.fysik.dtu.dk/gpaw-files/gpaw-${gpaw_version}.tar.gz
gpaw_setups_version=0.6.6300
wget http://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-${gpaw_setups_version}.tar.gz
if [ "${INSTALL_DACAPO}" = "True" ];
    then
    # dacapo
    dacapo_version=2.7.16
    wget "https://wiki.fysik.dtu.dk/dacapo/Installation?action=AttachFile&do=get&target=campos-dacapo-${dacapo_version}.tar.gz" -O campos-dacapo-${dacapo_version}.tar.gz
    dacapo_psp_version=1
    wget "https://wiki.fysik.dtu.dk/dacapo/Installation?action=AttachFile&do=get&target=campos-dacapo-pseudopotentials-${dacapo_psp_version}.tar.gz" -O campos-dacapo-pseudopotentials-${dacapo_psp_version}.tar.gz
fi

install packages and test with install_armageddon.sh, buy running sh install_armageddon.sh.
enable packages with set_env_armageddon.sh, buy running . set_env_armageddon.sh (put this in ~/.bashrc).