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Software overview


Some of the software listed below are NOT FREE/OPEN SOURCE SOFTWARE and must be appropriately licensed for use at CCI before they may be brought onto the CCI systems. Compliance with applicable license agreements is the responsibility of the parties bringing the software into CCI, failure to comply with license agreements is a violation of the Acceptable Use Policy.


The list below is suggested software that users have previously run on systems at CCI. The software is not necessarily provided on the system(s).

Compilers and Debuggers

Name Description Status Additional Information
XL Compilers IBM XL compilers Available to CCI users IBM XL Compiler documentation 1
GNU Compilers GNU Compilers GNU General Public License Standard GNU Compilers
GNU Project Debugger GNU debugger GNU General Public License Documentation
TotalView Interactive software and memory debugger Licensed RPI use only TotalView documentation 2
PGI PGI Compiler Academic use only Available on NPL cluster by request

Multi-physics Applications

Name Description Status Website
Albany "Albany is an implicit, unstructured grid, finite element code for the solution and analysis of partial differential equations."* BSD License Albany
MFEM "MFEM is a free, lightweight, scalable C++ library for finite element methods."* BSD License MFEM

Electromagnetic Applications

Name Description Status Website
ACE3P Advanced Computational Electromagnetic Simulation Suite Licensed Use Only ACE3P

Fusion Plasma Physics

Name Description Status Website
XGC XGC - X-Point Included Gyrokinetic Code XGC License XGC
PUMIPic Library supporting particle-in-cell methods on GPUs BSD PUMIPic

Magnetohydrodynamics Applications

Name Description Status Website
M3D-C1 "Implicit 3D 2F MHD code primarily designed for highly magnetized toroidal geometry."* Licensed Use Only M3D-C1

Molecular Dynamic Applications

Name Description Status Website
CPMD An ab initio electronic structure and molecular dynamics program using a plane wave/pseudopotential implementation of density functional theory Licensed Use Only CPMD
GROMACS Molecular dynamics package supporting systems with millions of particles and molecules with complicated interactions GNU General Public License GROMACS
LAMMPS Classical molecular dynamics code with potentials for solid-state materials, soft matter, and coarse-grained systems. GNU General Public License LAMMPS
NAMD Parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems Free with license NAMD
VASP Ab-initio quantum-mechanical molecular dynamics using pseudopotentials and a plane wave basis set Licensed use only: contact VASP

Computational Fluid Dynamics Applications

Name Description Status Website
PHASTA Massively parallel computational fluid dynamics with a stabilized finite element method. BSD License PHASTA
OpenFOAM "OpenFOAM is free, open source software for computational fluid dynamics (CFD) with an extensive range of features. It is used heavily across most areas of engineering and science, by commercial and academic organisations."* GPL3 License OpenFOAM
Nektar++ "Nektar++ is a tensor product based finite element package designed to allow one to construct efficient classical low polynomial order h-type solvers (where h is the size of the finite element) as well as higher p-order piecewise polynomial order solvers."* MIT License Nektar++
AcuSolve Parallel finite element based analysis technology operating on fully unstructured meshes that supports applications from steady RANS simulations to complex, transient, multiphysics simulations. Available for researchers AcuSolve
Fluent "ANSYS Fluent software contains the broad physical modeling capabilities needed to model flow, turbulence, heat transfer, and reactions for industrial applications ranging from air flow over an aircraft wing to combustion in a furnace, from bubble columns to oil platforms, from blood flow to semiconductor manufacturing, and from clean room design to wastewater treatment plants."* Licensed use only ANSYS Fluent
CFX Parallel computational fluid dynamics analysis package that supports a wide range of fluid flow problems on unstructured meshes through advanced analysis technology and integration with the ANSYS workflow tools. Licensed use only ANSYS CFX

Solid/Structural Mechanics Applications

Name Description Status Website
Albany "Albany is an implicit, unstructured grid, finite element code for the solution and analysis of partial differential equations."* BSD License Albany
ANSYS Mechanical "ANSYS Mechanical software is a comprehensive FEA analysis (finite element) tool for structural analysis, including linear, nonlinear and dynamic studies."* Licensed use only ANSYS Mechanical

Visualization Applications

Name Description Status Website
ParaView Multi-platform data analysis and visualization application Open Source ParaView
VTK Software system for 3D computer graphics, image processing, and visualization Open Source VTK
ITK Software system for medical image processing in two, three and more dimensions Open Source ITK
VNC Virtual Network Computing (VNC) is a graphical desktop sharing system that uses the RFB protocol to remotely control another computer VNC Open Source VNC

Matrix System Solver Libraries

Name Description Status Website
PETSc Suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial differential equations GNU General Public License PETSC site
Trilinos "The Trilinos Project is an effort to develop and implement robust algorithms and enabling technologies using modern object-oriented software design, while still leveraging the value of established libraries such as PETSc, Metis/ParMetis, SuperLU, Aztec, the BLAS and LAPACK." * Available to CCI users Trilinos
LAPACK LAPACK — Linear Algebra PACKage Available to CCI users LAPACK
SCALAPACK SCALAPACK — Scalable Linear Algebra PACKage Available to CCI users SCALAPACK

Parallel Unstructured Mesh Generation, Adaptation, and Partitioning Libraries

Name Description Status Website
ParMETIS Parallel Graph Partitioning and Fill-reducing Matrix Ordering Available to CCI users ParMETIS
Zoltan Parallel Partitioning, Load Balancing and Data-Management Services Available to CCI users Zoltan
Simmetrix Simulation based design tools supporting end-to-end parallel workflows from problem definition and mesh generation to mesh adaptation and post processing. Available to CCI users Simmetrix
PUMI Parallel unstructured mesh infrastructure supporting a full range of adaptive analysis application needs on massively parallel computers. BSD PUMI
Omega_h GPU Accelerated parallel unstructured mesh infrastructure supporting adaptive analysis application needs on massively parallel computers. BSD Omega_h

Libraries & Other Applications

Name Description Status Website
ESSL Engineering Scientific Subroutine Library, version 4.2.5-1 Available to CCI users IBM ESSL Documentation
FFTW C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size, and of both real and complex data, versions 2.1.5, 3.1.2 GNU General Public License 3 FFTW site
XL MASS XL Mathematical Subsystem Library, version 4.3 Available to CCI users IBM XL MASS Documentation

Last update: November 23, 2022