Software, Libraries, etc.

ABAQUS - A Finite Element Analysis Package for Engineering Applications

FLUENT - A Package for Computational Fluid Dynamics Simulations

CFX - A Package for Computational Fluid Dynamics Simulations

COMET - COntinuum Mechanics Engineering Tool

STAR-CD - A Package for Computational Fluid Dynamics Simulations

ANSYS - A Package for Coupled Physics Simulations

CPMD - A plane wave/pseudopotential implementation of Density Functional Theory, designed for ab-initio molecular dynamics.

Quantum-ESPRESSO - opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization, including PWscf, CP, and tools.

GAMESS-UK - A general purpose ab initio molecular electronic structure program for performing SCF-, DFT- and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations.

Gaussian 03 - A connected system of programs for performing a variety of semiempirical and ab initio molecular orbital calculations.

Gaussian 98 - A connected system of programs for performing a variety of semiempirical and ab initio molecular orbital calculations.

GROMACS - A versatile package to perform molecular dynamics, primarily designed for biochemical molecules.

MOLPRO - A system of ab initio programs for molecular electronic structure calculations, with the emphasis on highly accurate computations.

NAMD - A parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems.

NWChem - A computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters.

TURBOMOLE - A program package for ab initio electronic structure calculations.

Animation - Animation of image sequences

FERRET - An interactive computer visualization and analysis environment.

GrADS - The Grid Analysis and Display System program.

Ncview - Ncview: a netCDF visual browser

NCL - NCL: Language for Data Processing and Visualisation

Grace - a WYSIWYG 2D plotting tool for numerical data.

Tachyon - a Parallel / Multiprocessor Ray Tracing System.

Viewmol - an open source graphical front end for computational chemistry programs.

VMD - A molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.

ATLAS - A set of empirically tuned libraries that provide a complete BLAS API for both C and Fortran77, and the LAPACK API.

Aztec - A Massively Parallel Iterative Solver Library for Solving Sparse Linear Systems

ESSL and Extensions - ESSL extensions installed at HLRN

FFTW - The "Fastest Fourier Transform in the West"

FoSSI - Family of Simplified Solver Interfaces

GSL - The GNU Scientific Library.

Hypre - High Performance Preconditioners

LAPACK - Linear Algebra PACKage

MASS - The Mathematical Acceleration Subsystem from the IBM HPC Toolkit

NAG Fortran Library

PeIGS - Parallel Eigensystem Solver

PETSC - The Portable, Extensible Toolkit for Scientific Computation

Metis - Graph partitioning and sparse matrix ordering

The Hardware Performance Monitor Toolkit - A toolkit for performance measurement of applications running on IBM systems

PAPI - Performance Application Programming Interface

TotalView - A graphical, source-level, multiprocess debugger

The HLRN Tools Library - A collection of hopefully useful subroutines

Global Arrays - A toolkit providing a portable "shared-memory" programming interface for distributed-memory computers.

The netCDF Operators (NCO) - A suite of programs to manipulate netCDF-files and HDF files

netCDF - A library to read and write netCDF-formatted data in FORTRAN and C programs.

UDUNITS - A library for manipulating units of physical quantities

Perl - HLRN has different Perl distributions installed.

Python - HLRN has different Python distributions installed.

HLRN Software Distribution - Miscellaneous Applications and Libraries in /class or /sw/ppc