Software

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In the following a list of available software is shown. Not all software is available on all systems. The availability of an application can be restricted by the terms of its license.

Software List

  • Scientific and Technical Applications
    • ABAQUS - software suite for finite element analysis and computer-aided engineering
    • CAFFE - Deep Learning Framework
    • FEniCS Project - Automated Solution of Differential Equations by Finite Element Methods
    • Gurobi Solver for linear programming
    • LS-DYNA - A Strongly Coupled Multi-Physics Solver
    • MATLAB - Technical Computing
    • OpenFoam - Finite element Analysis
    • R-Project - Free software environment for statistical computing and graphics
    • Scilab - Open source software for numerical computation
    • SCIP - Solving Constraint Integer Programs
    • SIMULIA Abaqus - Unified Finite Element Analysis
  • Chemical and Physical Applications
    • ABINIT - find total energy, charge density and electronic structure of systems made of electrons and nuclei within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis.
    • AMS - Amsterdam Modeling Suite
    • BigDFT - Ab initio code based on Daubechies wavelet
    • CP2K - Open Source Molecular Dynamics
    • Dalton Suite - Dalton code, a powerful tool for a wide range of molecular properties at different levels of theory and LSDALTON, a linear-scaling HF and DFT code suitable for large molecular Systems
    • ESPRESSO - Suite of Open-Source computer codes for electronic-structure calculations and materials modeling at nanoscale
    • GAMESS - General Atomic and Molecular Electronic Structure System. Ab initio quantum chemistry calculations.
    • Gaussian - Electronic Structure
    • Gromacs - Molecular Dynamics
    • HOOMD - General-purpose Particle Simulation Toolkit
    • LAMMPS - Open Source Molecular Dynamics Code, an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.
    • MEEP - Finite-Difference Time-Domain (FDTD) Simulation
    • MPB - Electromagnetic Eigenmode Solver
    • NAMD - Scalable Molecular Dynamics
    • NWChem - Ab-initio and Semiempirical Computational Chemistry Package
    • ORCA - Electronic Structure Program Package
    • Turbomole - Ab-initio Electronic Structure Calculations
    • VASP - Ab-initio quantum-mechanical molecular dynamics
    • xTB - Semiempirical Extended Tight-Binding Program Package
  • Libraries
    • Boost C++ Libraries
    • FFTW3 - Library for Computing the Discrete Fourier Transform (DFT) in one or more Dimensions
    • GHMM - General Hidden Markov Model library
    • GSL - Gnu Scientific Library
    • Intel MKL - Math Kernel Libraries (part of Intel Cluster Studio)
    • Intel MPI - Message Passing Interface (part of Intel Cluster Studio)
    • MAGMA - Matrix Algebra on GPU and Multicore Architectures is a linear algebra library
    • Mono - Open source implementation of Microsoft's .NET Framework
    • MVAPICH2 - supporting MPI 3.0 standard, delivers best performance, scalability and fault
    • OpenBLAS - Optimized BLAS Library based on GotoBLAS2
    • OpenFst - library for constructing, combining, optimizing, and searching weighted finite-state transducers (FSTs)
    • OpenMPI - is an open source MPI implementation that is developed and maintained by a consortium of academic, research, and industry partners. Open MPI is therefore able to combine the expertise, technologies, and resources from all across the High Performance Computing community.
    • PETSc - Portable, Extensible Toolkit for Scientific Computation
    • PLASMA - Parallel Linear Algebra Software for Multicore Architectures
  • Visualization
    • Blender - Open source 3D Animation Suite
    • Grace - a free WYSIWYG 2D graph plotting tool, for Unix-like operating systems.
    • ParaView - an Open-Source Data Analysis and Visualization Application
  • Tools
    • Anaconda - Python distribution including Intel Python
    • CAPSCompilers - directive-based compiler (conform to OpenACC and OpenHMPP Standards)
    • Chapel - Imperative block-structured parallel programming language
    • CilkPlusSDK - Intel Cilk screen race detector and Intel Cilk view scalability analyzer
    • EasyBuild - a software build and installation framework
    • evince - GNOME document Viewer (pdf,ps)
    • HDF5 - a data model, library, and file format for storing and managing data
    • Intel Parallel Studio - High Performance MPI Hybrid Fortran, C/C++ Development Suite
    • Intel vTune - Performance Analysis Tool
    • likwid - Toolsuite with Command Line Applications for Performance Oriented Programmers tolerance for high-end computing systems and servers using InfiniBand, 10GigE/iWARP and RoCE networking technologies.
    • modules - dynamic modification of a user's environment via modulefiles
    • Ncview - a netCDF visual browser
    • NetCDF - self-describing, machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data
    • OpenSpeedShop - Open Source Performance Tool for Performance Analysis of Applications
    • PGI Accelerator Fortran,C and C++ Compilers (conform to OpenACC)
    • Scalasca - Software Tool for Performance Optimization of Parallel Programs
    • SINGULARITY - Linux Containers for HPC Systems
    • Valgrind - An Instrumentation Framework for Building Dynamic Analysis Tools

Links To Software Homepages

See also