|Availability||bwUniCluster | BwForCluster_Chemistry|
|Links||Homepage | Documentation|
|Graphical Interface||No (Yes, if used via ASE3)|
Dacapo is an ab-initio quantum mechanical molecular dynamics program. It is based on the density functional theory and uses pseudopotentials and a plane wave basis set for the valence electronic states to describe the systems. Dacapo allows users to calculate chemical and physical properties of periodic systems. It can calculate a variety of physical and chemical properties, e.g. gemometries, frequencies of vibrational states, binding energies.
2 Versions and Availability
A list of versions currently available on all bwHPC-C5-Clusters can be obtained from the
On the commandline of the the bwUni or bwFor clusters, you can get a list of the available i versions using
module avail chem/dacapo
3.1 Loading the module
You can load the default version of dacapo with the command
module load chem/dacapo
The dacapo module will try to load modules it needs to function (e.g. compiler/intel). If loading the module fails, check if you have already loaded one of those modules, but not in the version needed for dacapo.
If you wish to load a specific (older) version of dacapo, you can do so using e.g.
module load chem/dacapo/2.7.16
to load the version 2.7.16
3.2 Program Binaries
Dacapo is usually called via ASE3. If you would like to run it directly, the serial version is located at $DACAPOEXE_SERIAL, the binary of the parallel version of dacapo is available at $DACAPOEXE_PARALLEL. You can show the program name and full path using
The recommended use of dacapo is via the ASE3 python interface
Pseudopotentials are installed in $DACAPOPATH
to show the version relevant to the version of thee module you have loaded. If you want to use your own pseudopotentials, redefine $DACAPOPATH after loading the dacapo module, e.g.
module load chem/dacapo export DACAPOPATH="$HOME/MY_PSEUDOPOTENTIAL_DIRECTORY"
3.4 Disk Usage
Scratch files are written to the current directory by default. Please change to a local directory before starting your calculations. For example
mkdir -p /tmp/$USER/job_sub_dir cd /tmp/$USER/job_sub_dir
In case of multi-node parallel jobs, you might need to create the directory on all nodes before running dacapo
You can copy a simple interactive example to your home directory and run it, using:
cp -r $DACAPO_EXA_DIR/jacapo ~/ cd jacapo ./ase_jacapo.sh
5 Version-Specific Information
For information specific to a single version, see the information available via the module system with the command
module help chem/dacapo