Laboratory for Advanced Computing

Available Software

Operating Software

  • System: CentOS 7.7
  • Lustre version: 2.12.3_DDN5

  • Resource Manager and Scheduler: Slurm 20.02.0

  • User Environment Manager: Lmod 8.2.7

  • MOFED: 5.0-

Compilers, Interpreters and Tools

  • GCC

  • Intel (, from Intel Parallel Studio XE Cluster Edition 2019 update 3)

  • cmake

  • Python

  • Anaconda

  • Taskfarm

  • Singularity (3.5.2)

Message Passing Interface libraries

  • OpenMPI

  • Intel MPI (



  • fftw

  • FSL

  • GDAL

  • Geant4

  • GSL

  • Intel MKL (


  • Amber (18) *

Amber (for Assisted Model Building with Energy Refinement) is a software package for performing molecular dynamics and structure prediction.

  • AmberTools (18)

AmberTools is a free and open source software package for performing molecular dynamics.

  • CP2K (6.1)

CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.

  • FDS (6.7.3)

Fire Dynamics Simulator (FDS) is a large-eddy simulation (LES) code for low-speed flows, with an emphasis on smoke and heat transport from fires.

  • FreeSurfer (6)

FreeSurfer is an open source software package for processing MRI images of the brain.

  • GAMESS-US (2018R3; 20190930)

The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.

  • Gaussian (16.b.01) *

Gaussian is a general-purpose computational chemistry software package that provides state-of-the-art capabilities for electronic structure modelling.

  • GEOS (3.7.2)

GEOS (Geometry Engine - Open Source) is a C++ port of the Java Topology Suite (JTS).

  • GROMACS (2016.6; 2018.7; 2019.4)

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. This is a CPU only build, containing both MPI and threadMPI builds.

  • MATLAB (2020a) *

MATLAB is a numerical computing environment built around the programming language with the same name.

  • NWChem (6.8)

NWChem aims to provide its users with scalable computational chemistry tools.

  • Octave (4.4.1; 5.1.0)

GNU Octave is a high-level interpreted language, primarily intended for numerical computations.

  • OpenFOAM (6; 7; v1812; v1906)

OpenFOAM is open-source software to develop customised numerical solvers and pre-/post-processing utilities for the solution of continuum mechanics problems.

* These programs are only available to some users/groups, restricted either by License or by special Confidentiality agreements.