OpenSMOKE

Owned by Simon Alexander, created
Last updated: Nov 17, 2022 by Declan Emmons (Unlicensed)
6 min read
1 Overview | 1.1 Issues: | 2 Using | 2.1 Commands Available | 2.2 Getting Command Help | 2.3 Known Issues: | 3 Parallelism

Overview

OpenSMOKE++ Suite is a general framework for numerical simulations of reacting systems with very detailed kinetic mechanisms, including thousands of chemical species and reactions. OpenSMOKE++ can handle simulations of ideal chemical reactors (plug-flow, batch, and jet stirred reactors), shock-tubes, rapid compression machines, laminar 1D flames (freely propagating flames, burner stabilized flames, counterflow diffusion flames).

  • Documentation: Quick start, tutorials and documentation can be found here. The last time it was checked the manual was only V0.7.0

Issues:

  • As of December 2020, we are aware of some functionality (specifically the MicrogravityDroplet code) failing with a segmentation fault when used. We are trying to follow this up with the developers, and are awaiting for either a fix or the source code that we can try building from. Once resolved, we will update this page.

Using

Use the module name opensmoke to discover versions available and to load the application.

Note: There is a little confusion over the versions. The software provided was labelled V0.11.0, but when run it states v0.12.0, but the latest manual available is v0.11.0

Commands Available

The current list of commands available are:

OpenSMOKE_PostProcessor.sh OpenSMOKEpp_BatchReactor.sh OpenSMOKEpp_CHEMKIN_PreProcessor.sh OpenSMOKEpp_CounterFlowFlame1D.sh OpenSMOKEpp_LaminarFlamelet.sh OpenSMOKEpp_LookUpTables.sh OpenSMOKEpp_MicrogravityDroplet.sh OpenSMOKEpp_PartiallyStirredReactor.sh OpenSMOKEpp_PerfectlyStirredReactor.sh OpenSMOKEpp_PlugFlowReactor.sh OpenSMOKEpp_PremixedLaminarFlame1D.sh OpenSMOKEpp_ShockTubeReactor.sh OpenSMOKEpp_ThermodynamicEquilibrium.sh

Getting Command Help

Use the --help flag with a command to get basic usage details.

[]$ OpenSMOKEpp_CHEMKIN_PreProcessor.sh --help ----------------------------------------------------------------------------- ___ ____ __ __ ___ _ _______ / _ \ _ __ ___ _ __ / ___|| \/ |/ _ \| |/ / ____| _ _ | | | | '_ \ / _ \ '_ \\___ \| |\/| | | | | ' /| _| _| |_ _| |_ | |_| | |_) | __/ | | |___) | | | | |_| | . \| |__|_ _|_ _| \___/| .__/ \___|_| |_|____/|_| |_|\___/|_|\_\_____||_| |_| |_| Department of Chemistry, Materials and Chemical Engineering Politecnico di Milano http://www.opensmoke.polimi.it/ http://creckmodeling.chem.polimi.it/ OpenSMOKEpp_CHEMKIN_PreProcessor Version: 0.12.0 Author: Alberto Cuoci (alberto.cuoci@polimi.it) Compilation date: Jun 24 2019 at 09:58:10 ----------------------------------------------------------------------------- WARNING This version of OpenSMOKE++ Suite can be used for educational purposes only and cannot be distributed to third parties. The software is and remains the sole property of Alberto Cuoci. Whenever the OpenSMOKE++ Suite is used to produce any publication, a detailed reference to the OpenSMOKE++ code should be reported (see User's Guide). Use for commercial purposes is not permitted. For any commercial issue please contact Alberto Cuoci (email: alberto.cuoci@polimi.it) ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- LIMITED WARRANTY This software is provided "as is" and without warranties as to performance of merchantability or any other warranties whether expressed or implied. Because of the various hardware and software environments into which this library may be installed, no warranty of fitness for a particular purpose is offered. The user must assume the entire risk of using the library. ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- LICENSE SUMMARY * Current date: 2020-Nov-10 15:25:48.350226 * Starting date: 2020-Nov-01 * Last used date: 2020-Nov-01 * Expiration date: 2021-Nov-01 The file license is valid * User name: ARCC University of Wyoming * User email: arcc-info(at)uwyo.edu * User organization: Advanced Research Computing Center University of Wyoming * Type of license: Academic * Version: 0.12.0 * Max species: 10000 * Solvers: All ----------------------------------------------------------------------------- Basic Command Line Parameters Options for the OpenSMOKEpp_CHEMKIN_PreProcessor: --help print help messages --input arg name of the file containing the main dictionary (default "input.dic") --dictionary arg name of the main dictionary to be used (default "CHEMKIN_PreProcessor")

 

[]$ OpenSMOKEpp_MicrogravityDroplet.sh --help ... Basic Command Line Parameters Options for the OpenSMOKEpp_MicrogravityDroplet: --help print help messages --np arg number of threads (default 1 --input arg name of the file containing the main dictionary (default "input.dic") --type arg type of problem: droplet | thermogravimetry (default "droplet")

Known Issues:

When running the MicrogravityDroplet examples, all of them failed with a segmentation fault which refers to memory issues. On investigating this is issue, it was suggested by the OpenSMOKE++ developers that this was probably due to an error in the input.dic file used with these examples. It is unfortunately out of the realm of ARCC to understand this further and we leave it up to users/researchers who understand the science behind the package to explore this further. Other examples explored (CHEMKIN_PreProcessor, LaminarFlamelets, PartiallyStirredReactor, PerfectlyStirredReactor) have appeared to work successfully.

Parallelism

To date (November 2020) there is nothing within the User Manual nor the online documentation that talks about using OpenSMOKE++ in a parallel environment i.e. across multiple nodes, and/or using multi cores.

We will update this page if we here anything to the contrary.