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Dacapo

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Description Content
module load chem/dacapo
Availability bwUniCluster | BwForCluster_Chemistry
License GPL
Citing n/a
Links Homepage | Documentation
Graphical Interface No (Yes, if used via ASE3)

1 Description

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

Cluster Information System CIS

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 Usage

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

echo $DACAPOEXE_SERIAL

The recommended use of dacapo is via the ASE3 python interface

3.3 Pseudopotentials

Pseudopotentials are installed in $DACAPOPATH

echo $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

4 Examples

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