Lustre version: 2.12.3_DDN5
Resource Manager and Scheduler: Slurm 20.02.0
User Environment Manager: Lmod 8.2.7
Intel (188.8.131.52, from Intel Parallel Studio XE Cluster Edition 2019 update 3)
Intel MPI (184.108.40.206)
Intel MKL (220.127.116.11)
Amber (for Assisted Model Building with Energy Refinement) is a software package for performing molecular dynamics and structure prediction.
AmberTools is a free and open source software package for performing molecular dynamics.
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.
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 is an open source software package for processing MRI images of the brain.
The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.
Gaussian is a general-purpose computational chemistry software package that provides state-of-the-art capabilities for electronic structure modelling.
GEOS (Geometry Engine - Open Source) is a C++ port of the Java Topology Suite (JTS).
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 is a numerical computing environment built around the programming language with the same name.
NWChem aims to provide its users with scalable computational chemistry tools.
GNU Octave is a high-level interpreted language, primarily intended for numerical computations.
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.