Software Tools
A range of commercial, public and locally developed software tools are used for modeling and simulation work at PNNL. The following table shows many of the modeling and simulation tools used at PNNL organized by Application Area (Energy, Environment, National Security, and Science). Software tools are only listed once even though they could be used for multiple applications areas.
| Application | Example Software | Comments |
|---|---|---|
| Energy | ||
| Electric Power | ||
| Dynamic System Identification Toolbox | Toolset for power system data analysis, especially WAMS (Wide-Area Measurement System) data analysis. | |
| Dynamic System Assessment Toolset | Maximize electric power asset performance - PowerTech Labs, Canada | |
| e-terraPlatform suite | Real-time energy management software (Areva Corporation) | |
| FE/FV | Fuel cell performance | |
| Positive Sequence Load Flow | Comprehensive and accurate load flow, dynamic simulation and short circuit analysis -General Electric | |
| PSLF | Simulating the transfer of large blocks of power across a transmission grid - General Electric | |
| TRNSYS | TRaNsient SYstems Simulation program - solar systems (solar thermal and photovoltaic systems), low energy buildings and HVAC systems, renewable energy systems, cogeneration, fuel cells | |
| Nuclear Power | ||
| 1DX | Cross section processing for 2DB/3DB. Older diffusion theory codes used in the days of much slower, memory constrained computers | |
| 2DB | 2D diffusion theory neutronics and burning. Older diffusion theory codes used in the days of much slower, memory constrained computers | |
| 3DB | 3D diffusion theory neutronics and burning. Older diffusion theory codes used in the days of much slower, memory constrained computers | |
| 3DP | Perturbation code for reactivity coefficient input to safety analysis. Older diffusion theory codes used in the days of much slower, memory constrained computers | |
| COBRA-WC | Thermal-hydraulic transient analysis of liquid metal reactor cores | |
| COBRA-SFS | Thermal hydraulics transient analysis of spent fuel storage and transportation systems | |
| EMS/DTS | Suite of tools developed by Areva for power system operations and training | |
| FRAPCON and FRAPTRAN | NRC fuel performance audit codes | |
| LIFE | Physically based fuel performance (predicts mechanical and thermal performance) code for fast reactor fuels. Lots of tuning knobs to get the right answer (were comparing to measured data). Main developer were ANL staff Mike Billone and Jeff Rest | |
| MONTEBURNS | links MCNP and ORIGEN2 for burnup - calculates coupled neutronic/isotopic results for nuclear systems | |
| NJOY | Cross section processing | |
| NUBOW3D | Core stress analysis, subassembly bowing ANL. Design code | |
| ONEDANT, TWODANT | General reactor codes - NEDANT solves the one-dimensional multigroup transport equation in plane, cylindrical, spherical and two-angle plane geometries. TWODANT solves the two-dimensional multigroup transport equation in x-y, r-z, and r-theta geometries. | |
| ORIGEN2 | Isotope buildup and depletion | |
| REAC | Nuclear activation | |
| RELAP | Thermal-hydraulics code used for safety analysis | |
| SASSYS | Safety analysis of transients, thermal hydraulics | |
| SCALE | Standardized Computerized Analysis for Licensing Evaluation maintained by ORNL under contract with NRC and DOE to perform reactor physics, criticality safety, radiation shielding, and spent fuel characterization for nuclear facilities and transportation/storage package designs | |
| SIEX4 | Purely empirical fuel performance (predicts mechanical and thermal performance) code for fast reactor fuels based on thermal/mechanical data from EBR-II and FFTF. Dale Dutt at HEDL was the main developer. | |
| SPECOMP | Radiation damage dose for crystalline materials | |
| SRIM | Stopping range of irradiation | |
| SUPERENERGY | Thermal hydraulic - coolant temperature distributions in wire wrapped fuel and blanket assemblies of a liquid-metal-cooled, fast breeder reactor | |
| TEMECH | Fuel pin heat performance | |
| T-ROD | Modeling of and temperature in tritium producing burnable absorber rods for tritium target program | |
| WIMS | General reactor codes for core physics calculations | |
| Zetec | Eddy current, nondestructive testing, NDT, remote field, digital conductivity models for testing of reactor vessels | |
| Structures and Mechanics | ||
| ABSIM | Absorption cycle system simulator, to find out the impact of the cooling system variables | |
| Autodesk Revit | 3D architectural modeling with Autocad | |
| BLAST | Building heating simulation program by US Army Construction Engineering Laboratory | |
| Civil 3D | Adds GIS to Autocad for construction projects | |
| COMcheck | Commercial facility energy evaluation | |
| DIRSIG | Generates synthetic views for IR sensing thermal energy applications | |
| DOE-2 | building simulation program by DOE | |
| DSOM | Decision Support for Operations & Maintenance | |
| EDGE | Help incorporate sustainability measures into the design of facilities to reduce life-cycle costs and increase materials and energy efficiency | |
| Elite CHVAC | All aspects of hvac, plumbing and electrical System Design | |
| EnergyPlus | Building energy simulation program | |
| eQuest | Freeware building energy use analysis tool | |
| FEDS | Facility Energy Decision System | |
| Land Desktop | Adds GIS capability to Autocad | |
| MuSES | Generates synthetic views for IR sensing thermal energy applications | |
| Precision Registration System | Registration of images with CAD models for spectroscopy for energy applications | |
| RADIANCE | Ray tracing for lighting designers. LBL. | |
| REDI-PRO | Real-time diagnostics-prognostics for engines | |
| REScheck | Residential facility energy evaluation | |
| Trace 700 | Trane Air Conditioning Economics | |
| Environment | ||
| Atmospheric/Climate | ||
| CCSM | Community Climate System Model (NCAR) | |
| CO2-GIS | Carbon management modeling | |
| MiniCAM | Mini Climate Assessment Model | |
| MM5 | Mesoscale Model Version - regional atmospheric | |
| ObjECTS | Climate model code | |
| SGM | Second Generation Model | |
| WRF | Weather Research and Forcast - regional atmospheric model (NCAR) | |
| WRF-Chem | Weather Research and Forcast - regional atmospheric chemistry model (NCAR) | |
| Computational Fluid Dynamics | ||
| ADINA | Finite element physics CFD - fluid solid interactions | |
| CENTAUR-3D | CFD model developed by Fotis Sotiropoulos (U. Minn.) for application to unsteady, 3D, incompressible flows with complicated geometries | |
| Ludwig | Lattice Boltzmann/lattice kinetics for fluid, energy transport modeling. | |
| OpenFOAM | Open Field Operation and Manipulation CFD Toolbox can simulate anything from complex fluid flows involving chemical reactions, turbulence and heat transfer, to solid dynamics, electromagnetics and the pricing of financial options. | |
| PHOENICS | Computational fluid dynamics software suite from CHAM for the simulation of fluid-flow, heat-transfer and chemical reaction processes | |
| STAR-CD | CFD Models | |
| TEMPEST | Transient Energy Momentum and Pressure Equations Solutions in Three dimensions: Transient, 3D, hydrothermal program designed to analyze a range of coupled fluid dynamic and heat transfer systems | |
| TE2THYS | Unstructured, implicit CFD and coupled fluid/solid mechanics finite volume code. | |
| Groundwater Transport | ||
| ArcGIS | Compile, author, analyze, map, and publish geographic information and knowledge | |
| CONTAM | Multizone airflow and contaminant transport analysis | |
| ECOMSED | 3D hydrodynamic and sediment transport model | |
| MONT2D, MONT3D | 2-D/3-D Monte Carlo radiative exchange factor code | |
| REFprop | Reference Fluid Thermodynamic and Transport Properties Database. Simulate vapor compression heat pumps and heat engines. (NIST) | |
| STOMP | Subsurface Transport Over Multiple Phases | |
| STORM | Subsurface Transport Over Reactive Multi-phases | |
| SUNCODE | Insights into the impact of various design strategies on overall energy consumption | |
| TARP | Thermal Analysis Research Program for building simulation (NIST) | |
| Hydrology | ||
| ADCIRC | Coastal Circulation and Storm Surge Model | |
| CE-QUAL-W2 | 2D, laterally averaged, finite difference hydrodynamic and water quality model | |
| CFEST | Coupled Fluid, Energy, and Solute Transport | |
| CRUNCH | Multidimensional (1-, 2-, 3-D), multicomponent, subsurface reactive transport simulator. Networks of equilibrium and kinetic reactions for aqueous and surface complexation, ion exchange and mineral precipitation and dissolution are solved in the context of transport through physically and chemically heterogeneous porous media. | |
| DELFT software | Estimate circulation and transport for river, coastal and estuarine applications | |
| DHSVM | Distributed Hydrology Soil Vegetation Model | |
| EFDC | 3D hydrodynamic and water quality model | |
| FLOW3D | Free surface flows, metal casting, fuel sloshing, ink jets and hydraulics | |
| FRAMES | Framework for risk analysis in Multimedia environmental systems | |
| FVCOM | 3D Hydrodynamics and Water Quality, and sediment transport | |
| HEC series | Hydraulic and hydrology codes from US Army Corp of Engineers | |
| MASS1, MASS2 | CFD codes for 1-D and 2-D river/estuary modeling | |
| POM | 3D, Primitive Equation, Numerical Princeton Ocean Model. | |
| RMA2 | 2D depth averaged finite element hydrodynamic numerical model | |
| RMA4 | Finite element water quality transport numerical model in which the depth concentration distribution is assumed uniform | |
| RMA10 | Three-dimensional finite element model for stratified hydrodynamic simulation. | |
| TETHYS | 3D, unstructured, finite-volume computational fluid dynamics code | |
| UNSAT-H | Simulate the one-dimensional flow of water, vapor, and heat in soils | |
| Process | ||
| ASPEN Plus | Build a process model and then simulate the model | |
| G2 | Process simulation from Gensym Inc. | |
| Risk Assessment | ||
| Crystal Ball | Risk analysis and simulation | |
| Dynamic System Assessment Toolset | Power system analysis tools (PowerTech Labs, Canada) | |
| EMAdvantage | Automated decision support system | |
| GENII | Environmental Dosimetry Software Package | |
| PSS/E | Electrical transmission planning (Siemens PTI) | |
| SAC | System Assessment Capability program- model performance and risk associated with waste at Hanford | |
| UMS-toolkit | Quantifying uncertainty in complex scientific simulations | |
| National Security | ||
| Behavioral | ||
| ABLE | Agent Building and Learning Environment | |
| ENA | Ontology model manipulation API for Java | |
| OWL-DL | Ontology Web Language - Description Logic W3C recommended standard | |
| Protégé | Ontology Editor and Knowledge-Base management application | |
| Netica | Bayesian network software | |
| Network | ||
| Micah | Network analysis used to identify pinch points and invariant flow subpaths (biological networks; electric power grid) | |
| Radiation Transport | ||
| Attila | Deterministic radiation transport code (commercial) | |
| CRaZy | Radiation transport code based on EGS4 | |
| GEANT | Monte Carlo radiation transport code (CERN) | |
| MCNP | Monte Carlo N-Particle radiation transport code (LANL) | |
| Microshield | Point source radiation shielding code to estimate radiation dose rates external to photon sources, source inference and heat load. | |
| RADSAT | Radiation transport code merging Monte Carlo and deterministic methods | |
| VisEd | Visual editor for MCNP | |
| Radiation Detection | ||
| Detect2000 | Light transport for detectors | |
| GADRAS | 1D radiation transport and detection, from SNL | |
| MaGe | HPGe radiation detector response | |
| SYNTH | Radiation detector response code | |
| Science | ||
| Biological Science | ||
| AMIA | Microarray image analysis | |
| BePro | Mass spectroscopy protein data analysis | |
| gChemical | Bioinformatics molecular graphics and builder programs | |
| NAMD | Molecular dynamics program focused on the simulation of biomolecules | |
| Polygraph | High-performance application to perform peptide identification | |
| ProMAT | Protein microarray analysis | |
| ScalaBLAST | Parallel implementation of the original NCBI sequence alignment algorithm (BLAST) | |
| Simpheny | Simulate cell metabolism usign genome sequence and gene expression data | |
| Chemical Science | ||
| ABCRATE | Bimolecular reactions involving three-atom systems | |
| ACED | Algorithms for the Construction of Experimental Designs | |
| ALSOME | Kinetic Monte Carlo simulator for atomic-scale evolution of crystalline microstructures | |
| AMBER | Molecular simulation programs | |
| Design-Expert | Experiment design, analysis, optimization | |
| DIMER | Potential surface mapping tool for molecular dynamics | |
| DLPOLY | General purpose serial and parallel molecular dynamics simulation package developed at Daresbury Laboratory | |
| ECCE | Extensible computational chemistry environment | |
| GAMESS | Ab initio molecular electronic structure program | |
| GMIN | Equilibrium chemistry modeler based on free energy minimization | |
| gOpenMol | Graphics interface to the OpenMol set of programs | |
| HONDO | Quantum chemical calculations | |
| Hostdesigner | De novo structure-based design software for discovery of novel host molecules | |
| Hyperchem | Molecular modeling environment | |
| Insight II | Molecular modeling environment | |
| MARLOWE | Binary collision molecular dynamics | |
| MDCASK | Molecular Dynamics Code for Radiation Damage | |
| Minitab | Statistical design and data analysis, including regression modeling | |
| MIXSOFT | Experiment design for constrained experimental regions involving mixture and/or non-mixture variables | |
| MM3 | Electronic structure calculations and molecular mechanics calculations | |
| Molden | Pre- and post processing of computational chemistry program data | |
| MolDock | Systematically define docking conformations and interactions for a variety of force field and electronic structure methods | |
| MOLDY | Molecular dynamics simulation | |
| Molpro | Ab initio programs for molecular electronic structure calculations | |
| NWChem | Molecular science software suite | |
| ParSoft | Software Tools and Libraries for Parallel Computing | |
| PCmodel | Molecular modeling software | |
| POLYRATE | Calculate rate constants | |
| Rasmol | Molecular graphics program for the visualization of proteins, nucleic acids and small molecules | |
| SIESTA | Spanish Initiative for Electronic Simulations with Thousands of Atoms - Electronic structure calculations and ab initio molecular dynamics | |
| SOLVER | Suite of molecular dynamics simulation tools | |
| Spartan | Molecular modeling application from Wavefunction, Inc. | |
| TAD | Temperature accelerated dynamics | |
| Tinker | Modeling package for molecular mechanics and dynamics, with some special features for biopolymers | |
| VASP | Vienna Ab-initio Simulation Package | |
| Computational Science | ||
| Abaqus | Nonlinear finite element analysis | |
| ACSL | Advanced Continuous Simulation Language (ACSL) | |
| ANSYS | Computer-aided engineering technology and engineering design analysis software | |
| DDV | Digital data viewer - extract 3D features for mesh generation | |
| GMV | mesh visualization tool | |
| ITK | National Library of Medicine open-source image processing toolkit | |
| K3D | Open source modeling, animation and rendering system that incorporates GTS | |
| GeNie | Bayesian network software | |
| GMV | The General Mesh View for graphics/visualization of meshes | |
| GTS | Open source triangulated surface editor | |
| LaGRIT | Generating, editing and optimizing multi-material unstructured finite element grids (LANL) | |
| Marc | Nonlinear multiphysics code, finite element based | |
| Mathematica | Statistics, mathematics modeling and visualization tools | |
| MathCAd | Statistics, mathematics modeling and visualization tools | |
| Matlab | Statistics, mathematics modeling and visualization tools | |
| MAYA | Integrated 3D modeling, animation, effects, and rendering solution | |
| Netica | Bayesian network software | |
| MeVisLab | Freeware image processing and visualization environment | |
| NWGrid | NWGrid - A boundary fitted / volume filling mesh generator | |
| NWPhys | NWPhys - A computational physics solver (CFD, CMM, CEM, reaction/diffusion) | |
| OSO | A mini-CAD package for building and editing geometry | |
| P3D
DDV OSO NWGrid NWPhys GMV |
Multi-dimensional, unstructured, adaptive mesh modeling system. P3D contains 5 codes:
1) DDV - The Digital Data Viewer for extracting geometry from digitial images (i.e., MRI, CT, confocal microscopy, ET) 2) OSO - A mini-CAD package for building and editing geometry 3) NWGrid - A boundary fitted / volume filling mesh generator 4) NWPhys - A computational physics solver (CFD, CMM, CEM, reaction/diffusion) 5) GMV - The General Mesh View for graphics/visualization of meshes |
|
| Paraview | Open-source, multi-platform visualization application that supports distributed visualization of large data sets and for visualizing molecular Models | |
| PT6 | Lagrangian particle tracker that operates on polyhedral mesh, has various options for particle physics, including diffusion and turbulent wall correction | |
| R | Integrated suite of software facilities for data manipulation, calculation, statistical analysis, and graphical display | |
| Simusolv | Simulation language from DOW chemical - biological applications | |
| SMILE | Structural Modeling, Inference, and Learning Engine library for Bayesian networks and influence diagrams | |
| SMO | Support vector machine implementation sequential minimization optimization | |
| SolidWorks | 3D mechanical design software | |
| S-Plus | Statistics, mathematics modeling and visualization tools | |
| Tecplot | Statistics, mathematics modeling and visualization tools | |
| VTK | Open source software for 3D computer graphics, image processing, and visualization | |
| Materials | ||
| Abinit | Calculates total energy, charge density and electronic structure of molecules and periodic solids within Density Functional Theory, using pseudopotentials and a planewave basis | |
| CAMFR | CAvity Modeling FRamework - fast flexible full vectorial Maxwell solver for general electromagnetic problems | |
| CASTEP | Plane wave pseudopotential electronic structure | |
| Cerius2 | Integrated software environment providing a range of modeling tools for materials sciences applications | |
| DDScat | Discrete dipole approximation (DDA) to calculate scattering and absorption of electromagnetic waves | |
| Decapo | Planewave pseudopotential for the calculation of electronic and molecular structure of solids using DFT theory | |
| Discover | Molecular mechanics and dynamics package applicable to materials used in catalysis, separations, crystallization, and polymer sciences | |
| DMOL3 | DFT-based electronic structure program | |
| Dynamo | Simulation of molecular systems using molecular, quantum, and hybrid quantum mechanical potential energy functions | |
| Electro | Modeling of electrostatic and quasi-electrostatic fields in 2-D and rotationally symmetric systems. | |
| GAPSS | DFT-based electronic structure program for periodic systems using a Gaussian function representation of atomic orbitals. GAPSS is a functionality of the NWChem package and shares the ECCE interface | |
| HFSS - High Frequency Structure Simulator | Complex antenna/waveguide structures modeling. Electromagnetic field/material interaction. | |
| LOCALF | Finite element based method for evaluating the local electric field in dielectric materials | |
| MACROF | Finite element based method for evaluating the Lorenz field in materials | |
| Materials Studio | Materials science modeling | |
| Maxwell 3D | Low frequency electric and magnetic interactions with materials. Electromechanical design. | |
| Mercury | Molecular graphics program intended for the presentation of crystal structures | |
| Mesodyn | Dynamic density functional methodology applied to the simulation of soft condensed matter | |
| MIT Photonic Band Structures | Computes the band structures (dispersion relations) and electromagnetic modes of periodic dielectric structures | |
| Moscito | Condensed phase and gas phase MD simulations of molecular aggregates | |
| Oersted | Low-frequency electrical and magnetic interactions with 2-D and rotationally symmetric systems. Electromechanical design. | |
| PiezoCAD | One dimensional modeling of acoustic transducers. | |
| Scatlib | Computing the light scattering characteristics of geometric forms of varying sizes, shapes and configurations | |
| SRIM | Stopping and Range of Ions in Matter | |
| T-matrix | Electromagnetic scattering by homogeneous, rotationally symmetric nonspherical particles in fixed and random orientations | |
| Visualizer WebLab Viewer | Graphical user interface for the Accelrys system of modeling software | |
| Nuclear Science | ||
| CEM | Monte-Carlo Code System to Calculate Nuclear Reactions in the Framework of Improved Cascade-Exciton Model | |
| Isabel | Spallation cross section computation package | |