Justus3/Software

Environment Modules

Most software is provided as Modules.

Required reading to use: Environment Modules

Available Software

• Web: Visit https://www.bwhpc.de/software.php, select Cluster → bwForCluster Justus3

• On the cluster: module avail(→module avail)

• Software in Containers: Instructions for loading software in containers: Singularity
• Instructions for using Python on Justus3

Documentation

Main Documentation on The Cluster

Documentation for environment modules available on the cluster (shown for a chemistry software called "softname"):

• with command module help chem/softname (→module help)
• examples in $SOFTNAME_EXA_DIR (→job examples)

chem

• abinit
• censo
• cp2k
• crest
• dftbplus
• dftd4
• exciting
• fleur
• kimapi
• lammps
• molden
• openbabel
• openmolcas
• orca
• plumed
• quantum_espresso
• xtb
• yambo

Sometimes Additional Documentation in the Wiki

For some environment modules additional documentation is provided here.

• ADF

• Dalton

• Gaussian

• Gaussview

• Molden

• NAMD

• Orca

• Quantum ESPRESSO

• SIESTA

• Schrodinger

• Turbomole

• VASP

• Julia