Software
Aus PC2 Doc
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.
Inhaltsverzeichnis
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.
- 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
- ABAQUS, http://www.3ds.com/products-services/simulia/portfolio/abaqus/overview/
- ABINIT, http://www.abinit.org
- ANACONDA, https://docs.continuum.io/anaconda/
- ATLAS, http://math-atlas.sourceforge.net
- BigDFT, https://launchpad.net/bigdft
- Blender, http://www.blender.org
- Boost C++ Libs, http://www.boost.org
- CAFFE, http://caffe.berkeleyvision.org
- CAPSCompilers, http://www.caps-entreprise.com
- Chapel, http://chapel.cray.com
- CilkPlusSDK, http://www.cilkplus.org
- CP2K, http://www.cp2k.org
- Dalton , http://daltonprogram.org
- EasyBuild, https://easybuild.readthedocs.io/en/latest/
- ESPRESSO, http://www.quantum-espresso.org
- FEniCS Project, http://fenicsproject.org
- FFTW3, http://www.fftw.org
- GAMESS, https://www.msg.chem.iastate.edu/index.html
- Gaussian, http://www.gaussian.com
- GMHH, http://ghmm.org
- Grace, http://plasma-gate.weizmann.ac.il/Grace/
- Gromacs, http://www.gromacs.org
- GSL, http://www.gnu.org/software/gsl
- Gurobi, http://www.gurobi.com
- HDF5, http://www.hdfgroup.org/HDF5/
- HOOMD-blue, http://codeblue.umich.edu/hoomd-blue
- Intel Cluster Studio, http://software.intel.com/en-us/intel-cluster-studio-xe/
- JAGS http://mcmc-jags.sourceforge.net/
- LAMMPS, http://lammps.sandia.gov/
- likwid, http://code.google.com/p/likwid/
- LS-DYNA, http://www.ls-dyna.com
- MAGMA, http://icl.cs.utk.edu/magma/
- MATLAB, http://www.mathworks.de
- MathGL, http://mathgl.sourceforge.net/doc_en/Main.html
- MEEP, http://ab-initio.mit.edu/wiki/index.php/Meep
- modules, http://modules.sourceforge.net/ https://www.nersc.gov/users/software/nersc-user-environment/modules/
- Mono, http://www.mono-project.com/
- MPB, http://ab-initio.mit.edu/wiki/index.php/MIT_Photonic_Bands
- MVAPICH2, http://mvapich.cse.ohio-state.edu
- NAMD, http://www.ks.uiuc.edu/Research/namd/
- Ncview, http://meteora.ucsd.edu/~pierce/ncview_home_page.html
- NetCDF, http://www.unidata.ucar.edu/software/netcdf/
- Newton-X, http://www.univie.ac.at/newtonx/index.html
- NWChem, http://www.nwchem-sw.org
- OpenBLAS, http://xianyi.github.com/OpenBLAS/
- OpenFOAM, http://www.openfoam.com
- OpenFst, http://www.openfst.org
- OpenMPI, http://www.open-mpi.org
- OpenSpeedShop, http://www.openspeedshop.org
- ORCA, http://www.cec.mpg.de
- ParaView, http://www.paraview.org
- PETSc, http://www.mcs.anl.gov/petsc/index.html
- PGI, http://www.pgroup.com
- PLASMA, http://icl.cs.utk.edu/plasma/index.html
- Python, https://www.python.org
- R-project, http://www.r-project.org
- Ruby, https://www.ruby-lang.org
- Scalasca, http://www.scalasca.org
- Scilab, http://www.scilab.org
- SCIP, http://scip.zib.de
- SciPY, http://www.scipy.org
- SIMULIA ABAQUS, http://www.3ds.com/de/products/simulia/
- SINGULARITY http://singularity.lbl.gov/index.html
- Turbomole, http://www.turbomole.com
- Valgrind, http://valgrind.org
- VASP, https://www.vasp.at