Scientific Computing Software

The following software is available on the general purpose clusters. This page is under construction. You will soon have here the full list of software installed on the machines and the instructions on how to access them.

Commercial software paid for by SCITAS or EPFL (restrictions may apply)

 

Free and Open Source Software

 

Commercial software paid for by individual labs or School (restrictions may apply)


 

Full descriptions

Commercial software paid for by SCITAS or EPFL

Intel Compilers, MPI and VTune are distributed by SCITAS. You can access the software here.

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Matlab does not need any introduction. Here are some facts about Matlab on our facilities:

  • It can run in parallel on one node, thanks to the Parallel Computing ToolBox
  • It can take advantage of GPUs. Some examples are included in the scitas-examples GIT repo.
  • It cannot run on more than one node as we do not have the Distributed Computing Toolbox.

Matlab is installed by default on our clusters. If you need a copy to run locally on your machine, you need to ask for it on distrilog.

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COMSOL Multiphysics is an engineering, design, and finite element analysis software environment for the modeling and simulation of any physics-based system.

Examples on how to run it are available in the scitas-examples GIT repo.

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Free and Open Source Software

CP2K is an ab initio quantum mechanical molecular dynamics code based on DFT. Version 2.4.0 of CP2K is licensed under the GNU General Public License. As such, anyone can use it.

Examples on how to run it are available in the scitas-examples GIT repo.

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DAKOTA is a Multilevel Parallel Object-Oriented Framework for Design Optimization, Parameter Estimation, Uncertainty Quantification, and Sensitivity Analysis

The DAKOTA (Design Analysis Kit for Optimization and Terascale Applications) toolkit provides a flexible, extensible interface between analysis codes and iterative systems analysis methods. DAKOTA contains algorithms for:

  • optimization with gradient and nongradient-based methods;
  • uncertainty quantification with sampling, reliability, stochastic expansion, and epistemic methods;
  • parameter estimation with nonlinear least squares methods; and
  • sensitivity/variance analysis with design of experiments and parameter study methods.

These capabilities may be used on their own or as components within advanced strategies such as hybrid optimization, surrogate-based optimization, mixed integer nonlinear programming, or optimization under uncertainty.

Available versions: dakota/6.1/gcc-4.4.7 dakota/6.1/intel-15.0.0

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GLPK (GNU Linear Programming Kit) package is intended for solving large-scale linear programming (LP), mixed integer programming (MIP), and other related problems. It is a set of routines written in ANSI C and organized in the form of a callable library.

GLPK supports the GNU MathProg modeling language, which is a subset of the AMPL language.

The GLPK package includes the following main components:

  • primal and dual simplex methods
  • primal-dual interior-point method
  • branch-and-cut method
  • translator for GNU MathProg
  • application program interface (API)
  • stand-alone LP/MIP solver

Read more on http://www.gnu.org/software/glpk/

Available versions: glpk/4.55/gcc-4.4.7 glpk/4.55/intel-15.0.0

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ParaView is an open-source, multi-platform data analysis and visualization application. ParaView users can quickly build visualizations to analyze their data using qualitative and quantitative techniques. The data exploration can be done interactively in 3D or programmatically using ParaView's batch processing capabilities.

ParaView was developed to analyze extremely large datasets using distributed memory computing resources. It can be run on supercomputers to analyze datasets of terascale as well as on laptops for smaller data.

Paraview can work in a client-server mode, that's how we will use it on the clusters. This will only work from within the EPFL network. If you're at home, you should use the VPN.

Examples and instructions on how to run it are available in the scitas-examples GIT repo.

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Commercial software paid for by individual labs

Abaqus/CFD provides advanced computational fluid dynamics capabilities with extensive support for preprocessing and postprocessing provided in Abaqus/CAE. These scalable parallel CFD simulation capabilities address a broad range of nonlinear coupled fluid-thermal and fluid-structural problems.

Read more on http://www.3ds.com/products/simulia/portfolio/abaqus/overview/ & http://en.wikipedia.org/wiki/Abaqus

Examples on how to run it are available in the scitas-examples GIT repo.

Available versions: abaqus/6.13-3/intel-14.0.1 abaqus/6.14-1/intel-14.0.1

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Amber is a molecular dynamics software package. It is available to all members of the amber-soft group. You can check if you are a member of the group by using the command "id". If you see amber-soft, then you have access to the software. If you are not part of the amber-soft group contact us.

Examples on how to run it are available in the scitas-examples GIT repo.

Available versions: amber/14/intel-14.0.1_cuda amber/14-plumed/intel-15.0.0_intelmpi amber/14/intel-15.0.0_intelmpi

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The AMPL (A Mathematical Programming Language) system is a sophisticated modeling tool that supports the entire optimization modeling lifecycle: development, testing, deployment, and maintenance.

By using a high-level representation that represents optimization models in the same ways that people think about them, AMPL promotes rapid development and reliable results.

AMPL integrates a modeling language for describing optimization data, variables, objectives, and constraints; a command language for browsing models and analyzing results; and a scripting language for gathering and manipulating data and for implementing iterative optimization schemes. All use the same concepts and syntax for streamlined application-building.

In order to access the software, you need to subscribe to the ampl-soft group.

Available versions: ampl/20141216 ampl/20150313

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IBM® ILOG® CPLEX® Optimization Studio is an optimization model development toolkit for mathematical and constraint programming. Its powerful capabilities enable you to optimize your business decisions, develop and deploy models quickly, and create real-world applications that can significantly improve business outcomes.

This comprehensive information kit provides easy, interactive access to everything you need to get started and familiar with CPLEX Studio – installation guides, reference manuals, tutorials, user manuals, examples and more. You’ll learn how to launch CPLEX Studio, create an empty project, enter an OPL model, add data and a settings file, create run configurations and execute the final project.

Subject areas, each with deep-dive detail, include:

  • IDE and OPL
  • CPLEX
  • CP Optimizer
  • IBM ILOG CPLEX Enterprise Server

 

This software is a solver included in AMPL.

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CPMD is an ab initio quantum mechanical molecular dynamics code based on DFT. It is available to all members of the cpmd-soft group. You can check if you are a member of the group by using the command "id". If you see cpmd-soft, then you have access to the software. If you are not part of the cpmd-soft group, contact us.

Examples on how to run it are available in the scitas-examples GIT repo.

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gPROMS stands for general PROcess Modeling System. gPROMS is a platform for high-fidelity predictive modelling for the process industries. It is the foundation on which all of PSE's gPROMS family modelling and optimisation products are built.

The main applications of gPROMS family products are in model-based engineering activities for process and equipment development and design, and optimisation of process operations.

gPROMS family products are applied by major process and technology organisations throughout the world, across many application areas in all process sectors. It is also used for research and teaching at 200 academic institutions worldwide.

Read more on http://www.psenterprise.com/gproms/platform.html

In order to access the software, you need to subscribe to the gproms-soft group.

Available versions: gproms/4.0

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Gurobi Optimizer is a state-of-the-art solver for mathematical programming. It includes the following solvers: linear programming solver (LP), quadratic programming solver (QP), quadratically constrained programming solver (QCP), mixed-integer linear programming solver (MILP), mixed-integer quadratic programming solver (MIQP), and mixed-integer quadratically constrained programming solver (MIQCP).

The solvers in the Gurobi Optimizer were designed from the ground up to exploit modern architectures and multi-core processors, using the most advanced implementations of the latest algorithms.

  • Superior optimization algorithms for faster times to feasibility and optimality
  • Flexible interfaces and modeling language support for maximum productivity
  • Great support from easy-to-reach optimization experts
  • Transparent pricing and flexible licensing so no surprises when it's time to deploy

 

In order to access the software, you need to subscribe to the ampl-soft group.

Available versions: gurobi/6.0.0 gurobi/6.0.3

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Molpro is an ab initio Quantum Chemistry code which focuses on highly accurate levels of theory. It is available to all members of the molpro-soft group. You can check if you are a member of the group by using the command "id". If you see molpro-soft, then you have access to the software. If you are not part of the molpro-soft group, contact us.

Examples on how to run it are available in the scitas-examples GIT repo.

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Belsim Vali applies its process expertise to model processes for specific applications and uses data analysis techniques to exploit results with the aim to improve performance and profitability.

Solutions provided are the following: Performance Assessment and Monitoring, Virtual Metering, Energy Management, Production Allocation/Accounting, Loss Management, Performance Optimization, Condition Based Maintenance.

In order to access the software, you need to subscribe to the vali-soft group.

Available versions: vali/4801

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VASP is an ab initio quantum mechanical molecular dynamics code based on DFT. It is available to all members of the vasp-soft group. You can check if you are a member of the group by using the command "id". If you see vasp-soft, then you have access to the software. If you are not part of the vasp-soft group, contact us.

Examples on how to run it are available in the scitas-examples GIT repo.

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Mission

Providing computing resources, training and expertise to the EPFL community.

  • General purpose and specialized computing platforms
  • Training
  • Application support

Machines status

Bellatrix: UP
  • Castor: UP
  • Deneb: UP
  • Fidis: UP
Maintenance schedule

Contact

Technical

1234@epfl.ch

HPC Coordination

hpc@epfl.ch
Tel: +41 (0) 21 693 12 34

Tel: +41 (0) 21 693 14 05