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Software Applications on the Eagle System

Software applications are available for use on NREL's Eagle system. The following are packages that the NREL Computational Science Center supports.

PLEASE NOTE: Application software network licenses managed by the NREL Computational Science Center, unless specifically negotiated, are for use on its HPC systems and should not be used as a substitute for personal workstation or workgroup licenses. Access to additional package licenses for use on non-HPC systems may be acquired through BOA.

Applications List

In addition to the listed packages, the Eagle user community supports software via "E-Com." To access, modify your modules search path to include /nopt/nrel/ecom/modules/default/modulefiles.

Name

Research Area/Discipline

Description

Anaconda Enterprise

Environment,
Development

General environment manager and Python-centric data science platform

ANSYS CFD

Fluid dynamics

Enables modeling, simulation, and visualization of flow, turbulence, heat transfer and reactions for industrial applications

COMSOL

Multiphysics

Multiphysics simulation environment

Converge

Fluid dynamics

HPC CFD+, focused on engine modeling and simulation

FEniCS

Finite element libraries   Solving partial differential equations by the finite element method.

General Algebraic   Modeling System (GAMS)

Analysis

High-level modeling system for mathematical programming and optimization

Gaussian

Chemistry and
Materials Science

Program for calculating molecular electronic structure and reactivity

Gurobi Optimizer

Analysis

Solver for mathematical programming

LAMMPS

Chemistry and Materials Science

Open-source classical molecular dynamics program designed for massively parallel systems

Mathematica

Environment,
Mathematics

General technical computing framework

NAMD

 Molecular dynamics Parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.

MATLAB

Environment,
Mathematics

General technical computing framework

Q-Chem

Chemistry and
Materials Science

ab initio quantum chemistry package for predicting molecular structures, reactivities, and vibrational, electronic and NMR spectra

Quantum Espresso

Chemistry and
Materials Science

Integrated suite of open source computer codes for electronic-structure calculations and materials modeling at the nanoscale

R Development, Analysis Standard framework for advanced statistical analysis and plotting

Singularity

Environment,
Development

Linux Container solution to package software dependencies with executable code

STAR-CCM+

Fluid dynamics

Engineering simulation package from CD-adapco for solving problems involving flow of fluids or solids, heat transfer, and stress

VASP (Vienna Ab initio   Simulation Package)

Chemistry and
Materials Science

Atomic scale materials modeling, e.g., electronic structure calculations and quantum-mechanical molecular dynamics, from first principles

Xpress Optimization  (FICO)

Analysis

Modeling and optimization suite for large-scale problems

Technical Assistance

Please contact us to request assistance with:

  • Installing software in your home directory
  • Upgrading versions and adding new software.
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