Popular Domain-Specific Software

These pages contain how-to steps and other useful information for some popular domain-specific packages and those with specific licence requirements.

This page links to a subset of the software packages that are centrally installed and supported by Pawsey. The full list is outlined on the List of Supported Software page.

Pages in this section:

Ansys — Ansys is a multiphysics engineering simulation software for product design, testing and operation. It requires a licence.
- How to Launch Remote Ansys GUI — This page describes how to run the Ansys GUI through Pawsey's remote visualisation service. This will get you a dedicated node on Nebula with large memory and hardware accelerated graphics for running Ansys client on Windows for submitting jobs onto Setonix compute nodes on user's behalf, automatically.
- How to run CFX — This page describes how to run CFX, which is part of the Ansys suite of programs.
- How to run Fluent — Fluent is part of the Ansys suite of programs. It can be run either in batch mode or interactively.
- How to run Licensed Ansys Software — Ansys software requires a licence and this page describes how to use this licence on Pawsey systems. Configuring your FlexLM licence server to be utilised by an external supercomputer/cluster/cloud may need to be done by your IT department, as it involves changes to the FlexLM server and firewalls.
Blast+ — Blast+ is a program for comparing biological sequence information, such as amino-acid or DNA/RNA sequences.
GROMACS — GROMACS is a versatile package for performing molecular dynamics, for example, simulating the Newtonian equations of motion for systems with hundreds to millions of particles.
LAMMPS — LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a classical molecular dynamics code with a focus on materials modeling.
NAMD — NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.
Nextflow
NWChem — NWChem provides computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
OpenFOAM — OpenFOAM is a popular open-source Computational Fluid Dynamics toolkit written in C++ and based on the finite volume method.
PyTorch — PyTorch is an optimised tensor library for deep learning using GPUs and CPUs.
TensorFlow — After June 2024 maintenance, the module tensorflow/rocm5.6-tf2.12 has shown some problems. If you are facing issues using this module, please raise a ticket to our helpdesk and, in the meantime, try the following temporary fix:
- How to Interact with Multiple GPUs using TensorFlow
- How to Use Horovod for Distributed Training in Parallel using TensorFlow
- Running TensorFlow on Setonix — Machine Learning workloads are supported on Setonix through a custom TensorFlow container developed by Pawsey. This page illustrates its usage.
VASP — The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, for example electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
WRF