Skip to content
ARCHIE-WeSt Logo
ARCHIE-WeSt
  • Information
    • ARCHIE Fees
    • ARCHIE-West Specification
    • Contact
  • For Academia
    • Acknowledging ARCHIE
    • Apply
      • ARCHIE-WeSt Showcase Meeting
      • Evaluation Project
      • New Project Application
      • Project Extension
      • Undergraduate Student Access
      • Scaling Test Request
    • Research Publications
      • Glasgow Caledonian University
      • University of Glasgow
      • University of Stirling
      • University of Strathclyde
      • University of the West of Scotland
    • Terms and Conditions for Academic Users
  • For Industry
    • ARCHIE-WeSt for Industry Users
    • Apply
      • Evaluation Project
      • New Project Application
    • Knowledge Exchange
    • Terms and Conditions for Industrial Users
  • Projects
    • Artificial Intelligence / Machine Learning
      • Predicting Wave Height through Wave Spectra Partitions and Machine Learning
    • Astrophysics
      • Understanding the Dynamic Magnetic Field in the Solar Atmosphere
    • Bioinformatics
      • Acoustic Receivers: From Insect Ear to Next-Generation Sensor
      • Bioinformatics of Evolution, Microbiome Communities and Transcriptome Assembly
      • Coevolution of Host-Phages System
      • Modelling phytoplankton acclimation, diversity, and evolution using agent-based models
      • The genetic epidemiology of liver disease
    • Computational Chemistry
      • Biological Minimalism
      • Computationally Guided Ir(I) Catalyst Design for Hydrogen Isotope Exchange Reactions of Amino Acid and Peptide Molecules
      • Developing physics-based methods for predicting physico-chemical properties required in pharmaceutical drug discovery and manufacturing
      • Iridium-catalysed C-6 hydrogen isotope exchange of pyridines
      • Main Group Metal-Metal Bonds
      • Mechanistic Studies of Transition-Metal Mediated Catalysis
      • Mechanistic Studies on the Pauson-Khand Reaction
      • New Iridium-catalysed Methods for the Direct Preparation of Isotopically-labelled Compounds of Pharmaceutical Importance
      • Production of biofuels and bio-chemicals from solid waste
      • Reducing Molecular Search Spaces
      • Structure and Dynamics of Polystyrene Films Between Gold Surfaces: Effect of Tacticity
      • Studies of PVDF on surfaces
    • Computational Fluid Dynamics
      • An Investigation on Drag Reduction Capabilities of Dimpled Surfaces
      • Combustion Sub-Model Development Using High-Fidelity DNS Data
      • Complex Multi-Phase Fluid Dynamics Study in Micro-Scale Systems
      • Helicopter Multi-Block Code
      • High Resolution Compressible CFD simulations
      • High Speed Flow Chemistry Modelling
      • Meta-Modelling Approaches for Expensive Models
      • Multi-Scale Modeling of Heart Post-MI
      • Scalability and Applications of a DSMC Code
      • Ultra-lean and low NOx Hydrogen Combustion
    • Computational Fluid Dynamics in Marine Engineering
      • A CFD study on the narrow gap phenomenon at wind turbine docking operation
      • Computational Fluid Dynamics (CFD) for Dual-Fuel Marine Engines
      • CFD Modelling of Fouling and Biofouling Effect on Ship Hydrodynamic Performance
      • CFD Simulation for the Analysis of Ships Operating in Extreme Trim
      • CFD Simulations to Investigate the Effect of Retrofitting Technologies to Improve the Energy Efficiency of Bulk Carrier
      • Computational Marine Hydrodynamics
      • Control and / or Mitigation of the Turbulence Generated by Marine Control Surfaces
      • Crashworthiness Analysis of Ship Collisions and Groundings for Horizon 2020 FLARE Project WP3
      • Design of a Novel Riser System for Deep-water
      • Dynamics of a free-hanging riser
      • Evaluating the Structural Flexibility Effect on Ocean Energy Structures: A Study on Floating Offshore Wind Turbines (FOWTs) and Wave Energy Converters (WECs)
      • FSI Analysis of a Flexible Device Under VIV/Galloping Induced by Low Velocity Water Flow
      • Hydrodynamic Effect of Restricted Waters on Ships
      • Hydroacoustic Modelling of Underwater Noise
      • Hydrodynamics of High Performance Vessels Operating in Shallow Water
      • Hydrodynamic Properties of Complex Subsea Structures
      • Investigation of Fishing Vessel Operability for Various Loading Conditions
      • Modelling turbulent unsteady loading on a 2-bladed horizontal axis tidal stream turbine
      • Path-Following Control Problem Using CFD
      • Re-Designing of Modern Propellers with Biomimetic Leading-Edge Profiles
      • Studies of the wave interference and the wave-less vessel design
      • The Effects of Fouling Control Coatings and Heterogeneous Hull Roughness on Ship Resistance
      • The application of Biomimetic Tubercles on a Ship Hull
      • Unsteady RANS CFD simulations of ship maneuverability in waves
    • Computational Fluid Dynamics in Mechanical Engineering
      • CFD Simulation of Surge Onset in Centrifugal Compressors
      • Characterization of solid-liquid mixing in a continuous oscillatory baffled crystallizer using CFD
      • Computational Rheology
      • Enhancement of wet ammonia combustion with fuel cracking strategy
      • The CFD Development of Non-premixed Dual Fuel Combustion Diesel Engine injected by High-pressure Gas in the Cylinder Chamber
      • Transient Analysis of Safety Valves Using Fluid Structure Interaction Techniques
      • Improving Heat Transfer Performance Through Advanced Simulation Methods
      • Valve leak tightness
    • Computing Science
      • CAD-CFD Seamless Integration
      • FAIME: A Feature based Framework to Automatically Integrate and Improve Metaheuristics via Examples
      • Intelligent Decision Support and Control Technologies for Continuous Manufacturing and Crystallisation of Pharmaceuticals and Fine Chemicals – ICT-CMAC
      • Object Detection
      • Towards an Adaptive SBSE Based Approaches for Cloud Elasticity
      • Understanding Problem Difficulty in Heuristic Search
    • Digital Rendering
      • The Battle of Bannockburn
    • Earth and Space Science
      • Computational Thermochronology
      • PAOLA Space Experiment
      • Quantifying the Thermal Histories of Rocks Using the Helfrag Technique
    • Materials Science
      • Adsorption and Dimerization Studies of Rhodamine 6G
      • Biocomposite Design for Food Packaging
      • Chitosan Films
      • Computational Solid Mechanics
      • Damage Prediction in Ships and Offshore Structures
      • Effect of carbon fibres on polymer network formation
      • Integrated Modelling and Simulation of Laser Metal Deposition (LMD) for Additive Manufacturing
      • Inverse Design in Metal Oxides
      • Investigation of Dynamic Behaviour of Structures with Heterogeneous Materials
      • MD Simulation Study on Nanometric Cutting of Single Crystal Silicon at Elevated Temperatures
      • Mechanical Analysis of Cancellous Bone Architecture
      • Micro-Fracture of Cementitious Material
      • Numerical Modelling of the Friction Stir Welding Process
      • Optimization of Manufacturing Processes Through Multi-Scale Physics-Based Models
      • Predicting Fatigue Crack Initiation in Milled Aerospace-Grade Ti-6Al-4V Using CPFEM
      • Process-Structure-Property-Performance Modeling of Additively Manufactured Ti-6Al-4V
      • The Spreading Dynamics of Water Droplet on Textured Surfaces
      • Theoretical Investigation of the Electronic and Optical properties of Solar Cells Mater
    • Molecular Simulation of Biological Systems
      • Antimicrobial Effects of Monoglycerides on Lipid Membranes
      • Beta-Amyloid Adsorption
      • Fast and Accurate Predictions of Physical-Chemical Properties of Drug-Like Molecules
      • Interaction of Proteins with Solid Surfaces
      • MD Trajectory Pocket Analysis
      • Molecular Modelling of Complex Aqueous Brine Solutions
      • Spontaneous Membrane-Translocating Peptide Adsorption
      • The Effect of an Oil/Water Interface on the Nucleation Kinetics and Polymorphism of Glycine
      • The Effect of Surface Chemistry on Protein Adsorption – an Experimental and Simulation Study
    • Molecular Simulation for Engineering Applications
      • Interfacial Properties of Room-Temperature Ionic Liquids: Electrical Double Layer, RTILs&Nanomaterials and Applications
      • Molecular Dynamics of Thermocapillary flows
      • Reverse Osmosis Membrane Design Using Molecular Dynamics
      • Temperature Effects on Thermal Conductivity and Viscosity of Aqueous Solutions
    • Photonics, Plasma and Quantum Physics
      • ALPHA-X : Plasma Wakefield Acceleration
      • Magnetic Field Topology
      • Many-body Dynamics in Quantum Simulators
      • New Twists in the Diffraction of Intense Laser Light
      • Novel Methods for Short Wavelength Free Electron Lasers
      • Photoacustic Imaging
      • Relativistic Plasma Physics: Laser-Driven Radiation Sources and Ultra-High Field Physics
      • Semi-classical Monte-Carlo Simulations of Sub-Doppler Cooling in 40K
      • Ultra-intense Laser-Solid Interactions: Ion Acceleration and High Field Physics
    • Renewable Energy
      • A fully Automated Optimisation of a Fully Parametric Vessel for Real World Conditions
      • Fluid-Structure Interaction Analysis of a Multi-Bladed Tidal Turbine
      • Improving WEC Power Performance through Wave Channel Optimisation Approaches
      • Numerical Simulation of a Cylindrical Oscillating Water Column Type Wave Energy Device
      • Robust Design of Wind Turbines
      • SgurrEnergy
      • Simulation and Experimental Study of Wave-Passing and Seakeeping for Seatrains
      • The Application of the Gate Rudder to Small High Speed Craft within the Wind Farm Industry
    • Transportation in the Air-Space
      • Design and trajectory optimisation for space access systems
      • Low-Order Modelling of Unsteady Aerofoil and Wing Flows
      • Modelling and Optimisation of Aircraft Operations
      • Optimisation Algorithm for Space Trajectory Problems
      • Optimisation of a Ship Wind Assisted Propulsion System
      • Reduced Basis Modelling for Aircraft Aerodynamics
      • Rocket Plumes
      • StarDust
      • Trajectory Optimisation for Single-Stage-to-Orbit Vehicles
      • Transient CFD of flow physics and flow control in convoluted ducts
  • Documentation
ARCHIE-WeSt Logo
ARCHIE-WeSt

Open-Source Software

Open-Source Software Installed on ARCHIE-WeSt

 

Package Version Application Area Official Website
ASE 3.6.0 Atomistic Simulation Environment https://wiki.fysik.dtu.dk/ase/overview.html
Autodock 4.2.3 Molecular Dynamics http://autodock.scripps.edu
Autodock Vina 1.1.2 Molecular Dynamics http://vina.scripps.edu
BLAST 2.2.24 Genomics, Bioinformatics http://blast.ncbi.nlm.nih.gov
CAESES-FFW 3.0.19 CFD Analysis https://www.caeses.com/products/caeses-free/
CMake 2.8.9 Testing Tool http://www.cmake.org
CP2K 2.3 Molecular Dynamics http://www.cp2k.org/about
CPLEX 12.6.0 Optimization http://www-03.ibm.com/software/products/en/ibmilogcpleoptistud
Dakota 6.1 Analysis and Optimization https://dakota.sandia.gov/
EPOCH 4.2.13 Plasma Physics  http://www.ccpp.ac.uk/codes.html
FEBio 2.4.2 Finite Element Analysis http://febio.org/
FLUKA 2011.2c-0 MonteCarlo http://www.fluka.org/fluka.php
fpocket 2.0 Protein Cavity Detection http://fpocket.sourceforge.net/
GAMESS  2013125 Quantum Chemistry http://www.msg.chem.iastate.edu/gamess
GEANT4 4.9.6 Particle Simulations http://geant4.web.cern.ch/geant4/support/gettingstarted.shtml
GROMACS 4.5.5 Molecular Dynamics http://www.gromacs.org
GPAW 0.9.0 Electronic Structure http://wiki.fysik.dtu.dk/gpaw
HDF5 1.8.7 Portable Data Format http://www.hdfgroup.org/HDF5
IOzone 3.397 Benchmark Tool http://www.iozone.org
KlustaKwik 3.0 Quantum Chemistry http://sourceforge.net/projects/klustakwik/
LAMMPS 16thFeb2016 Solid State Molecular Dynamics http://lammps.sandia.gov/
Molden 5.2 Quantum Chemistry Visualization http://www.cmbi.ru.nl/molden/
MrBayes 3.2.1 Phylogenetic and Evolutionary Models http://mrbayes.sourceforge.net/
NAMD 2.8 Molecular Dynamics http://www.ks.uiuc.edu/Research/namd
netCDF 4.3.2 Data Manipulation  http://www.unidata.ucar.edu/software/netcdf/
NEURON 7.3 Neuron Networks http://www.neuron.yale.edu/neuron/
ns-3 3.24 Network Simulator https://www.nsnam.org/
NWChem 6.1 Computational Chemistry http://www.nwchem-sw.org/index.php/Main_Page
Octave 3.6.1 Data Analysis & Visualization http://www.gnu.org/software/octave
Open Babel 2.3.1 Chemical Data Toolbox http://sourceforge.net/projects/openbabel
OpenFOAM 2.1.0 Computational Fluid Dynamics http://www.openfoam.com
OpenMD 2.0 Molecular Dynamics http://openmd.org/
Paraview 3.12 Visualization http://www.paraview.org
Perl 5.12.3 General purpose programming language http://www.perl.org
Placevent 0.2 Molecular Dynamics http://sites.google.com/site/dansindhikara/Home/software/placement
Python 2.7.1 General purpose programming language http://www.python.org
Qhull 2012.1 Computational Geometry http://www.qhull.org
QIIME 1.8.0 Bioinformatics http://www.qiime.org
QUANTUM ESPRESSO 5.4.0 Quantum Chemistry http://www.quantum-espresso.org/
R 2.12.1 Statistical Computing Language http://www.r-project.org
Root 5.34 Data Processing http://root.cern.ch/drupal/
Su-2 4.2.0 Computational Fluid Dynamics http://su2.stanford.edu/
Trinity 2.0.6 RNA Sequencing https://github.com/trinityrnaseq/trinityrnaseq/wiki
VisIt 2.10.2 Visualization and Analysis https://wci.llnl.gov/simulation/computer-codes/visit/
VMD 1.9.1 Molecular Dynamics Visualization http://www.ks.uiuc.edu/Research/vmd

Compilers and Libraries Installed on ARCHIE-WeSt

 

Package Version Application Area Official Website
ACML 5.1.0 Numerical Libraries http://developer.amd.com/tools/cpu-development/amd-core-math-library-acml
arpack-ng 3.1.0 Linear Algebra http://forge.scilab.org/index.php/p/arpack-ng
atlas 3.10.0 Linear Algebra http://math-atlas.sourceforge.net
blacs 3.0 Linear Algebra http://www.netlib.org/blacs
blas 1 Linear Algebra http://www.netlib.org/blas
boost  1.47  C++ Library  http://www.boost.org/
clapack 3.2.1 Linear Algebra http://www.netlib.org/clapack
cuda 4.2.9 GPU Computing https://developer.nvidia.com/category/zone/cuda-zone
fftw 3.2.2 Fourier Transforms http://www.fftw.org
fftw 2.1.5 Fourier Transforms http://www.fftw.org
fltk 1.3 GUI Toolkit http://www.fltk.org
GCC 4.6.2 Compiler Suite http://gcc.gnu.org
impi 4.03 MPI (Intel) http://software.intel.com/en-us/intel-mpi-library
intel Compiler Suite  http://software.intel.com/en-us/intel-compilers
lapack 3.31 Linear Algebra http://www.netlib.org/lapack
metis 5.0.2 Linear Algebra http://glaros.dtc.umn.edu/gkhome/views/metis
netcdf 4.3.2 Libraries http://www.unidata.ucar.edu/downloads/netcdf/index.jsp
Open64 4.2.4 Compiler Suite http://www.open64.net
OpenMM  4.4.1 Molecular Dynamics https://simtk.org/home/openmm
openmpi 1.6.2 MPI http://www.open-mpi.org
parmetis 4.0.2 Linear Algebra http://glaros.dtc.umn.edu/gkhome/metis/parmetis/overview
qrupdate 1.1.2 Linear Algebra http://qrupdate.sourceforge.net
scalapack 2.0.2 Linear Algebra http://www.netlib.org/scalapack
scotch 5.1.12 Mesh Partitioning http://www.labri.fr/perso/pelegrin/scotch/

 
 

Apply Now

Apply for free evaluation accounts:
academic user / industry user
Submit new project requests:
Academic / Industry

Latest Videos

An introduction to ARCHIE-WeSt

RSS Recent Publications

  • Understanding the pH-responsive behaviour of alkylamine surfactants July 31, 2025
  • Quantitative nanometrology of binary particle systems using fluorescence recovery after photobleaching: application to colloidal silica May 18, 2025
  • Hull form optimisation to minimise the total resistance and dynamic responses of small fishing vessels March 30, 2025
  • Binding energy calculations of anthracene and rhodamine 6G H-type dimers: a comparative study of DFT and SMD methods March 27, 2025
  • Uncovering the vibrational modes of zwitterion glycine in aqueous solution March 1, 2025
  • Development of a coarse-grained model for the early stages of ordered mesoporous silica formation February 21, 2025
  • Automated descriptors for high-throughput screening of peptide self-assembly January 28, 2025
  • Scale effects on ship vertical force and trim moment in calm water January 2, 2025
  • Numerical modelling of the effects of trim on a ship’s form factor and viscous resistance November 27, 2024
  • Numerical investigation of a point absorber wave energy converter integrated with vertical wall and latching control for enhanced power extraction September 26, 2024
©2025 ARCHIE-WeSt | WordPress Theme by SuperbThemes