Software packages


Software on our systems is installed in the following ways:

  • as packages from the Linux distribution (free open-source software when available and recent enough): no modules needed

  • through the SPACK package manager (free open-source software when available in SPACK): load the *-spack modules

  • manually (mostly non-free software (not GPL/BSD license): load the green/gray/amp/viz modules


Here is a list of important software for special purpose:

  • CAD & Meshing software — FreeCAD, Salome, Gmsh and netgen; see CAD-Mesh

  • Finite element software for multiphysical problems — ElmerFEM, CalculiX, Abaqus

  • Computational Fluid Dynamics OpenFOAM, SU2

  • Conformational search — xtb-CREST.

  • General purpose computational chemistry, biology and physics software packages — Gaussian, ORCA, NWChem, TURBOMOLE

  • Wavefunction analysis — Multiwfn

  • Visualization software for computational chemistry, biology and physics — Molden, Avogadro, JMol, VMD, RasMol.

  • Interactive and non-interactive Jupyter notebooks for Julia, Python, Octave

  • Matlab-compatible computation environment — Octave

  • Data analysis — R, Matlab, Octave, Julia, awk, Python, GNUplot

  • Visualization software — MayaVi2, ParaView, VisIt, COVISE, OpenDX, GNUplot.





Engineering


CAD & Mesh-Tools

Computer-aided design (CAD) is software for building models in a virtual space, that allows to visualize various properties of an object, such as height, width, distance, material, etc. This category contains software that is essential for the pre-processing of many simulations: CAD and mesh generation. More about CAD and meshing options on our HPC can be found here.

FreeCAD

FreeCAD is a CAD software, which uses Gmsh or Netgen for meshing. It can also serve as a frontend for CalculiX and ElmerFEM, thus providing similar functionality as SolidWorks. More about FreeCAD on our HPC can be found here.

Salome

Salome is a CAD program with interfaces to meshing software. It can be used by a GUI or python scripts. More about Salome on our HPC can be found here.

Gmsh

Gmsh is an open source 3D finite element mesh generator with a built-in CAD engine and post-processor. More about Gmsh on our HPC can be found here.

Netgen

Netgen is a part of the NGsolve suite. Netgen is a automatic 3d tetrahedral mesh generator containing modules for mesh optimization and hierarchical mesh refinement. More about Netgen on our HPC can be found here.

FEA

The Finite Element Method (FEM) is an general numerical method for solving partial differential equations in two or three space variables perfommed by dividing a large system into smaller parts (finite elements). The method is used for numerically solving differential equations in engineering and mathematical modeling.

See also under CFD.

ElmerFEM

Elmer is a multi-physics simulation software developed by CSC. It can perform coupled mechanical, thermal, fluid, electro-magnetic simulations and can be extended by own equations. Elmer manuals and tutorials can be found here and for more details and example job scripts go here.

CalculiX

Mechanical analysis, heat, electromagnetic, CFD; solver makes use of the Abaqus input format. Overview of the finite element capabilities of CalculiX Version 2.18.

The two programs that form CalculiX are cgx and ccx, where cgx is a graphical frontend (pre- and post-processing) and ccx is the solver doing the actual numerics.

FreeFEM

FreeFEM is a software focused on solving partial differential equations using the finite element method. Can be used for linear, non-linear elasticity, thermal diffusion/convection/radiation, magnetostatics, electrostatics, CFD, fluid structure interaction; continuous and discontinuous Galerkin method. Allows to implement own physics modules using the FreeFEM language.

Abaqus

Abaqus 2018 is a software suite for finite element analysis and computer-aided engineering. The Abaqus products use the open-source scripting language Python for scripting and customization.

module load abaqus

Comsol

License belongs to a research group.

LSDyna

License belongs to a research group.

Star-CCM+

Commercial software. System wide installation, bring your own license. Star-CCM+ can be used with PowerOnDemand (PoD) keys. Power on demand (PoD) licensing for STAR-CCM+ is essentially cloud licensing. To use PoD licensing, a PoD key must be copied from the Star-CCM+ support center and put into the STAR-CCM+ interface.


CFD

See also under FEA.

OpenFOAM

OpenFOAM is an open source software for computational fluid dynamics (CFD). OpenFOAM has a wide range of tools for modelling complex fluid flows and can be used for solving such problems as chemical reactions, turbulence and heat transfer, to acoustics, solid mechanics and electromagnetics. More about OpenFOAM on our HPC can be found here.

SU2

SU2 is a computational analysis and design package that has been developed to solve multiphysics analysis and optimization tasks using unstructured mesh topologies. SU2 is intalled through SPACK.

Water Wave Modelling

WAM

WAM is a third generation wave model, developed and maintained by GKSS. More info how to use it on HPC see here

Swan

SWAN is a third generation wave model, developed and maintained by TU Delft. More info how to use it on HPC see here




Chemistry, biology and physics


Conformational search & sampling

xtb-CREST

Conformer–Rotamer Ensemble Sampling Tool (xtb-CREST) is designed as conformer sampling program by Grimme’s group. CREST uses meta-dynamics, regular MD simulations and Genetic Z-matrix crossing (GC) algorithms with molecular mechanics or semiempirical methods (GFNn-xTB). Conformational search can be done in gas or solvent (using several continuum models). More about xtb-CREST on our HPC can be found here.

General purpose computational chemistry, biology and physics

Gaussian

Gaussian is a general purpose package for calculation of electronic structures. It can calculate properties of molecules (structures, energies, spectroscopic and thermochemical properties, atomic charges, electron affinities and ionization potentials, electrostatic potentials and electron densities etc.) and reactions properties (such as reaction pathways, IRC)sing different methods (such as Molecular mechanics, Semi-empirical methods, Hartree-Fock, Density functional, Møller-Plesset perturbation theory, coupled cluster). More about Gaussian on HPC can be found here.

ORCA

ORCA is a multi-purpose quantum-chemical software package developed in the research group of Frank Neese. ORCA includes a wide variety of methods (semi-empirical, density functional theory, many-body perturbation, coupled cluster, multireference, nudged elastic band (NEB) methods). In ORCA, molecules’ and spectroscopic properties calculations are available, and environmental (MD (including ab initio), QM/MM, Crystal-QMMM) as well as relativistic effects can be taken into account. ORCA is parallelized, and uses the resolution of the identity (RI) approximation and domain based local pair natural orbital (DLPNO) methods, which significantly speed calculations. More about ORCA on HPC can be found here

NWChem

The North West computational chemistry (NWChem) is an ab initio computational chemistry software package which includes quantum chemical ( HF, DFT, MP2, MCSCF, and CC, including the tensor contraction engine (TCE)) and molecular dynamics (using either force fields (AMBER or CHARMM) or DFT) functionality. In NWChem, ab initio methods can be coupled with the classical MD to perform mixed quantum-mechanics and molecular-mechanics simulations (QM/MM). Various molecular response properties, solvent models, nudged elastic band (NEB) method, relativistic and resolution of the identity (RI) approaches are also available.

NWChem was developed to enable large scale calculations by using many CPUs and has parallel scalability and performance. Additionally, python programs may be embedded into the NWChem input and used to control the execution of NWChem.

TURBOMOLE & TmoleX

License belongs to a research group. More about Turbomole on HPC can be found here.

Wavefunction analysis

Multiwfn

Multiwfn it is an interactive program that performs almost all important wavefunction analyzes. In addition, Multiwfn is able to display plots of the predicted spectra. More about Multiwfn on HPC can be found here.

Visualization software for computational chemistry, biology and physics





Data analysis


GNU R

GNU R, often called “GNU S” is an open-source implementation of the S statistics language. R offers many build-in features for data analysis, has a large collection of well maintained packages in CRAN (the Comprehensive R Archive Network) and most importantly produces high-quality graphics. While the plots may not look fancy at first sight, they are well layed out with font sizes and they are vector graphics. Another feature is that R integrates well with LaTeX2e documents using Sweave (comes with R) or knitr. That makes it possible to write the data analysis using R code within LaTeX2e documents and have R create figures and tables automatically.

CRAN Packages can be installed by the users themselves from inside R

install.packages("packagename",lib=paste(Sys.getenv("HOME"),"/.R/library",sep=""),repos="http://cran.r-project.org")

The package will be placed inside the user’s $HOME directory (installation into system directories will not be allowed).

Julia

Julia is an easy to learn and high-performance interactive language. Julia is as easy (or easier) to learn as Python, but with the speed of C or Fortran for numerics.

Octave/Matlab

Octave is software featuring a high-level programming language, intended for prototyping numerical computations. Octave solves linear and nonlinear problems, and for performing other numerical experiments using a language that is mostly compatible with MATLAB. It may also be used as a batch-oriented language. More information about Matlab and Octave on HPC can be found here.

GNUplot

GNUplot is a very capable and portable command-line driven graphing utility for Linux and other operating systems.

Python

Different versions are available as spack modules. Packages for Python can be installed by the users themselves using pip (python2) or pip3 (python3)

pip install --user packagename

or

pip3 install --user packagename

the option --user will install the package into the user’s $HOME directory (installation into system directories will not be allowed).

JupyterLab

JupyterLab notebook is an open-source web application that allows creation and sharing documents containing live code, equations, visualizations, and text. Jupyter notebooks allow data transformation, numerical simulation, statistical modeling, data visualization, machine learning, etc. using Julia, Python and Octave. More about Jupyter on our HPC is here.





Visualization software


  • ParaView (all nodes: native install, just run paraview, to use GPU run vglrun paraview)

  • VisIt (viz: run /usr/local/VisIt/bin/visit)

  • COVISE (viz: run /usr/local/covise/bin/covise)

  • MayaVi (all nodes: spack module py-mayavi; viz: native install, just run mayavi2)

  • GNUplot (all nodes: native install, just run gnuplot)

  • OpenDX (viz: native install, just run dx)

  • Software for computational chemistry:



See also the visualization page on how to use the visualization node viz.