Installed Software
Software on the LCRC computers includes the vendor-supplied operating systems and programming environments as well as third-party products installed by the LCRC Support Team. Most of packages will have man and info pages are available online. Other documentation such as vendor user guides and Fusion usage instructions may be found by clicking on the application's name in the application list.
The LCRC Support Team installs, maintains, and supports a number of third-party software applications. Most can be used free-of-charge by all LCRC users. Some applications are restricted to only Argonne National Laboratory (ANL) users. Restricted applications are marked as such and an explanation of the restriction may be found by selecting the application's name.
Examples of third-party software are compilation systems such the Intel and Portland Group compilers, applications such as Gaussian 98, and tools and utilities such as PBS and QBank.
Requests for additional software applications may be made by sending mail with the name of the software and any known details to support@lcrc.anl.gov.
| Version | Status | Summary | |
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| HMMER |
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HMMER is used for searching sequence databases for homologs of protein sequences, and for making protein sequence alignments. It implements methods using... |
| MPI Blast |
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mpiBLAST is a freely available, open-source, parallel implementation of NCBI BLAST. By efficiently utilizing distributed computational resources through... |
| NCBI Blast |
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The Basic Local Alignment Search Tool (BLAST) finds regions of local similarity between sequences. The program compares nucleotide or protein sequences to... |
| Version | Status | Summary | |
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| StarCCM |
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STAR-CCM+ is a commercial computer-aided engineering package developed by CD-adapco. Originally developed for computational fluid dynamics (CFD) simulations. |
| STAR-CD |
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STAR-CD is a Computational Fluid Dynamics code that uses proprietary numerical schemes for steady and transient simulations. It can accept almost any mesh... |
| OpenFoam |
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OpenFOAM has an extensive range of features to solve anything from complex fluid flows involving chemical reactions, turbulence and heat transfer, to solid... |
| Converge |
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CONVERGE™ is a revolutionary CFD code that eliminates the grid generation bottleneck from the simulation process. |
| Version | Status | Summary | |
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| VASP |
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VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach... |
| ANTLR |
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ANTLR, ANother Tool for Language Recognition, (formerly PCCTS) is a language tool that provides a framework for constructing recognizers, compilers, and... |
| ASE |
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The Atomic Simulation Environment (ASE) is the common part of the simulation tools developed at CAMd. ASE provides Python modules for manipulating atoms,... |
| Crystal 09 |
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CRYSTAL is a general-purpose program for the study of crystalline solids, and the first which has been distributed publicly. The CRYSTAL program computes the... |
| Siesta |
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SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics... |
| GPAW |
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Using the projector-augmented wave (PAW) method allows us to get rid of the core electrons and work with soft pseudo valence wave functions. The pseudo wave... |
| Molpro |
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Molpro is a complete system of ab initio programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles,... |
| NAMD |
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NAMD, recipient of a 2002 Gordon Bell Award, is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.... |
| Quantum Espresso |
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Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density... |
| LAMMPS |
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LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft... |
| Jmol |
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Jmol is a free, open source molecule viewer for students, educators, and researchers in chemistry and biochemistry. It is cross-platform, running on Windows,... |
| CPMD |
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The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular... |
| Guassian |
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Gaussian 09 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 09 is... |
| Version | Status | Summary | |
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| CDAT |
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| NCL |
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NCL is an interpreted language designed specifically for scientific data analysis and visualization. NLC is portable, robust, and freely available as binaries... |
| Version | Status | Summary | |
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| GNU |
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Default version of the standard GNU compiler suite used on Fusion. Includes C, C++, F77 and Java compilers. GNU/GCC is open source, public domain software and... |
| Intel |
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The Intel® compiler suites offer C, C++ and Fortran compilers with optimization features and multithreading capabilities, highly optimized performance... |
| PGI |
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PGI compilers offer world-class performance and features including auto-parallelization for multicore, OpenMP directive-based parallelization, and support for... |
| G95 |
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G95 is a stable, production Fortran 95 compiler available for multiple cpu architectures and operating systems. Innovations and optimizations continue to be... |
| Version | Status | Summary | |
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| Totalview |
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TotalView is a GUI-based source code defect analysis tool that gives you unprecedented control over processes and thread execution and visibility into program... |
| Valgrind |
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Valgrind is a memory management tool that checks for memory leaks. Valgrind is open source, public domain software and has no license restrictions. |
| TAU |
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TAU Performance System® is a portable profiling and tracing toolkit for performance analysis of parallel programs written in Fortran, C, C++, Java, Python. |
| DDT |
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Allinea DDT is the most advanced debugging tool available for scalar, multi-threaded, and large-scale parallel applications. |
| Version | Status | Summary | |
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| Matlab |
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MATLAB is an integrated technical computing environment that combines numeric computation, advanced graphics and visualization, and a high-level programming... |
| FFTW |
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FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size, and of both real and... |
| PETSc |
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| Java |
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| Autoconf |
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| Automake |
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| CMake |
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| Python |
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Python is a programming language that lets you work more quickly and integrate your systems more effectively. You can learn to use Python and see almost... |
| Scipy |
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SciPy (pronounced "Sigh Pie") is open-source software for mathematics, science, and engineering. |
| Numpy |
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NumPy is the fundamental package for scientific computing with Python. Besides its obvious scientific uses, NumPy can also be used as an efficient multi-... |
| Docutils |
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Docutils is an open-source text processing system for processing plaintext documentation into useful formats, such as HTML, LaTeX, man-pages, open-document or... |
| QT |
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The Qt SDK combines the Qt framework with tools designed to streamline the creation of applications for Symbian phones and the Nokia N9 smartphone. in addition... |
| Jasper |
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JasPer Project is an open-source initiative to provide a free software-based reference implementation of the codec specified in the JPEG-2000 Part-1 standard. |
| GTK |
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GTK+, or the GIMP Toolkit, is a multi-platform toolkit for creating graphical user interfaces. Offering a complete set of widgets, GTK+ is suitable for... |
| GX Map |
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| GA |
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The Global Arrays (GA) toolkit provides an efficient and portable "shared-memory" programming interface for distributed-memory computers. |
| Udunits |
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| Version | Status | Summary | |
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| CLHEP |
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| GEANT4 |
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Geant4 is a toolkit for the simulation of the passage of particles through matter. Its areas of application include high energy, nuclear and accelerator... |
| Version | Status | Summary | |
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| NetCDF |
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Platform independent data storage for storing array data, along with associated metadata. Freely available under the terms of the UCAR/Unidata license. |
| NCO |
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Operators for manipulating NetCDF data. Freely available under the terms of the GPL. Useful for anyone using NetCDF data. |
| NCView |
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Ncview is a graphical viewer for NetCDF files. Freely available under the terms of the GPL. |
| HDF5 |
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HDF5 is a data model, library, and file format for storing and managing data. It supports an unlimited variety of datatypes, and is designed for flexible and... |
| MKL |
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Intel® Math Kernel Library (Intel® MKL) is a computing math library of highly optimized, extensively threaded math routines for applications that require... |
| Version | Status | Summary | |
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| MVAPICH2 |
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MVAPICH2 (MPI-2 over OpenFabrics-IB, OpenFabrics-iWARP, PSM, uDAPL and TCP/IP) is an MPI-2 implementation (conforming to MPI 2.2 standard) which includes all... |
| MPICH2 |
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MPICH2 is a high-performance and widely portable implementation of the Message Passing Interface (MPI) standard (both MPI-1 and MPI-2). |
| OpenMPI |
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The Open MPI Project is an open source MPI-2 implementation that is developed and maintained by a consortium of academic, research, and industry partners. Open... |
| Version | Status | Summary | |
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| MCNPX |
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MCNPX is a general-purpose Monte Carlo radiation transport code for modeling the interaction of radiation with everything. MCNPX stands for Monte Carlo N-... |
| Version | Status | Summary | |
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| GIT |
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Git is a free & open source, distributed version control system designed to handle everything from small to very large projects with speed and efficiency. |
| Subversion |
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Subversion exists to be universally recognized and adopted as an open-source, centralized version control system characterized by its reliability as a safe... |
| Mercurial |
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Mercurial is a free, distributed source control management tool. It efficiently handles projects of any size and offers an easy and intuitive interface. |
| Version | Status | Summary | |
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| VTK |
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VTK is "an open source, freely available software system for 3D computer graphics, image processing, and visualization used by thousands of researchers... |
| VisIt |
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VisIt is a free interactive parallel visualization and graphical analysis tool for viewing scientific data on Unix and PC platforms. |
| ImageMagick |
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ImageMagick® is a software suite to create, edit, compose, or convert bitmap images. It can read and write images in a over 100 formats. |