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Merge pull request #94 from ParticulateFlow/master

Browse Source 
Update from release 19.09
This commit is contained in:
Daniel
2019-09-27 08:52:54 +02:00
committed by GitHub
parent 24f7273e75 e3765ec50d
commit cef2d3afb1
38 changed files with 916 additions and 146 deletions
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34
doc/_themes/lammps_theme/breadcrumbs.html vendored Normal file
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<div role="navigation" aria-label="breadcrumbs navigation">
<ul class="wy-breadcrumbs">
<li><a href="{{ pathto(master_doc) }}">Docs</a> &raquo;</li>
{% for doc in parents %}
<li><a href="{{ doc.link|e }}">{{ doc.title }}</a> &raquo;</li>
{% endfor %}
<li>{{ title }}</li>
<li class="wy-breadcrumbs-aside">
{% if pagename != "search" %}
{% if display_github %}
<a href="https://{{ github_host|default("github.com") }}/{{ github_user }}/{{ github_repo }}/blob/{{ github_version }}{{ conf_py_path }}{{ pagename }}{{ source_suffix }}" class="fa fa-github"> Edit on GitHub</a>
{% elif display_bitbucket %}
<a href="https://bitbucket.org/{{ bitbucket_user }}/{{ bitbucket_repo }}/src/{{ bitbucket_version}}{{ conf_py_path }}{{ pagename }}{{ source_suffix }}" class="fa fa-bitbucket"> Edit on Bitbucket</a>
{% elif show_source and source_url_prefix %}
<a href="{{ source_url_prefix }}{{ pagename }}{{ source_suffix }}">View page source</a>
{% elif show_source and has_source and sourcename %}
<a href="{{ pathto('_sources/' + sourcename, true)|e }}" rel="nofollow"> View page source</a>
{% endif %}
<a href="https://www.cfdem.com">Website</a>
{% endif %}
</li>
</ul>
<hr/>
{% if next or prev %}
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
{% if next %}
<a href="{{ next.link|e }}" class="btn btn-neutral float-right" title="{{ next.title|striptags|e }}" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
{% endif %}
{% if prev %}
<a href="{{ prev.link|e }}" class="btn btn-neutral" title="{{ prev.title|striptags|e }}" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
{% endif %}
</div>
{% endif %}
</div>

36
doc/_themes/lammps_theme/footer.html vendored Normal file
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<footer>
{% if next or prev %}
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
{% if next %}
<a href="{{ next.link|e }}" class="btn btn-neutral float-right" title="{{ next.title|striptags|e }}" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
{% endif %}
{% if prev %}
<a href="{{ prev.link|e }}" class="btn btn-neutral" title="{{ prev.title|striptags|e }}" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
{% endif %}
</div>
{% endif %}
<hr/>
<div role="contentinfo">
<p>
{%- if show_copyright %}
{%- if hasdoc('copyright') %}
{% trans path=pathto('copyright'), copyright=copyright|e %}&copy; <a href="{{ path }}">Copyright</a> {{ copyright }}.{% endtrans %}
{%- else %}
{% trans copyright=copyright|e %}&copy; Copyright {{ copyright }}.{% endtrans %}
{%- endif %}
{%- endif %}
{%- if last_updated %}
{% trans last_updated=last_updated|e %}Last updated on {{ last_updated }}.{% endtrans %}
{%- endif %}
</p>
</div>
{%- if show_sphinx %}
{% trans %}Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>{% endtrans %}.
{%- endif %}
</footer>

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doc/_themes/lammps_theme/layout.html vendored Normal file
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{# TEMPLATE VAR SETTINGS #}
{%- set url_root = pathto('', 1) %}
{%- if url_root == '#' %}{% set url_root = '' %}{% endif %}
{%- if not embedded and docstitle %}
{%- set titlesuffix = " &mdash; "|safe + docstitle|e %}
{%- else %}
{%- set titlesuffix = "" %}
{%- endif %}
<!DOCTYPE html>
<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
<head>
<meta charset="utf-8">
{{ metatags }}
<meta name="viewport" content="width=device-width, initial-scale=1.0">
{% block htmltitle %}
<title>{{ title|striptags|e }}{{ titlesuffix }}</title>
{% endblock %}
{# FAVICON #}
{% if favicon %}
<link rel="shortcut icon" href="{{ pathto('_static/' + favicon, 1) }}"/>
{% endif %}
{# CSS #}
{# OPENSEARCH #}
{% if not embedded %}
{% if use_opensearch %}
<link rel="search" type="application/opensearchdescription+xml" title="{% trans docstitle=docstitle|e %}Search within {{ docstitle }}{% endtrans %}" href="{{ pathto('_static/opensearch.xml', 1) }}"/>
{% endif %}
{% endif %}
{# RTD hosts this file, so just load on non RTD builds #}
{% if not READTHEDOCS %}
<link rel="stylesheet" href="{{ pathto('_static/' + style, 1) }}" type="text/css" />
{% endif %}
{% for cssfile in css_files %}
<link rel="stylesheet" href="{{ pathto(cssfile, 1) }}" type="text/css" />
{% endfor %}
{% for cssfile in extra_css_files %}
<link rel="stylesheet" href="{{ pathto(cssfile, 1) }}" type="text/css" />
{% endfor %}
{%- block linktags %}
{%- if hasdoc('about') %}
<link rel="author" title="{{ _('About these documents') }}"
href="{{ pathto('about') }}"/>
{%- endif %}
{%- if hasdoc('genindex') %}
<link rel="index" title="{{ _('Index') }}"
href="{{ pathto('genindex') }}"/>
{%- endif %}
{%- if hasdoc('search') %}
<link rel="search" title="{{ _('Search') }}" href="{{ pathto('search') }}"/>
{%- endif %}
{%- if hasdoc('copyright') %}
<link rel="copyright" title="{{ _('Copyright') }}" href="{{ pathto('copyright') }}"/>
{%- endif %}
<link rel="top" title="{{ docstitle|e }}" href="{{ pathto('index') }}"/>
{%- if parents %}
<link rel="up" title="{{ parents[-1].title|striptags|e }}" href="{{ parents[-1].link|e }}"/>
{%- endif %}
{%- if next %}
<link rel="next" title="{{ next.title|striptags|e }}" href="{{ next.link|e }}"/>
{%- endif %}
{%- if prev %}
<link rel="prev" title="{{ prev.title|striptags|e }}" href="{{ prev.link|e }}"/>
{%- endif %}
{%- endblock %}
{%- block extrahead %} {% endblock %}
{# Keep modernizr in head - http://modernizr.com/docs/#installing #}
<script src="{{ pathto('_static/js/modernizr.min.js', 1) }}"></script>
</head>
<body class="wy-body-for-nav" role="document">
<div class="wy-grid-for-nav">
{# SIDE NAV, TOGGLES ON MOBILE #}
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
<div class="wy-side-nav-search">
{% block sidebartitle %}
{% if logo and theme_logo_only %}
<a href="{{ pathto(master_doc) }}">
{% else %}
<a href="{{ pathto(master_doc) }}" class="icon icon-home"> {{ project }}
{% endif %}
{% if logo %}
{# Not strictly valid HTML, but it's the only way to display/scale it properly, without weird scripting or heaps of work #}
<img src="{{ pathto('_static/' + logo, 1) }}" class="logo" />
{% endif %}
</a>
{% if theme_display_version %}
{%- set nav_version = version %}
{% if READTHEDOCS and current_version %}
{%- set nav_version = current_version %}
{% endif %}
{% if nav_version %}
<div class="version">
{{ nav_version }}
</div>
{% endif %}
{% endif %}
{% include "searchbox.html" %}
{% endblock %}
</div>
<div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
{% block menu %}
{% set toctree = toctree(maxdepth=4, collapse=theme_collapse_navigation, includehidden=True) %}
{% if toctree %}
{{ toctree }}
{% else %}
<!-- Local TOC -->
<div class="local-toc">{{ toc }}</div>
{% endif %}
{% endblock %}
</div>
&nbsp;
</nav>
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
{# MOBILE NAV, TRIGGLES SIDE NAV ON TOGGLE #}
<nav class="wy-nav-top" role="navigation" aria-label="top navigation">
<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
<a href="{{ pathto(master_doc) }}">{{ project }}</a>
</nav>
{# PAGE CONTENT #}
<div class="wy-nav-content">
<div class="rst-content">
{% include "breadcrumbs.html" %}
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
<div itemprop="articleBody">
{% block body %}{% endblock %}
</div>
</div>
{% include "footer.html" %}
</div>
</div>
</section>
</div>
{% include "versions.html" %}
{% if not embedded %}
<script type="text/javascript">
var DOCUMENTATION_OPTIONS = {
URL_ROOT:'{{ url_root }}',
VERSION:'{{ release|e }}',
COLLAPSE_INDEX:false,
FILE_SUFFIX:'{{ '' if no_search_suffix else file_suffix }}',
HAS_SOURCE: {{ has_source|lower }}
};
</script>
{%- for scriptfile in script_files %}
<script type="text/javascript" src="{{ pathto(scriptfile, 1) }}"></script>
{%- endfor %}
{% endif %}
{# RTD hosts this file, so just load on non RTD builds #}
{% if not READTHEDOCS %}
<script type="text/javascript" src="{{ pathto('_static/js/theme.js', 1) }}"></script>
{% endif %}
{# STICKY NAVIGATION #}
{% if theme_sticky_navigation %}
<script type="text/javascript">
jQuery(function () {
SphinxRtdTheme.StickyNav.enable();
});
</script>
{% endif %}
{%- block footer %} {% endblock %}
</body>
</html>

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doc/_themes/lammps_theme/layout_old.html vendored Normal file
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{#
basic/layout.html
~~~~~~~~~~~~~~~~~
Master layout template for Sphinx themes.
:copyright: Copyright 2007-2013 by the Sphinx team, see AUTHORS.
:license: BSD, see LICENSE for details.
#}
{%- block doctype -%}
<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN"
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
{%- endblock %}
{%- set reldelim1 = reldelim1 is not defined and ' &raquo;' or reldelim1 %}
{%- set reldelim2 = reldelim2 is not defined and ' |' or reldelim2 %}
{%- set render_sidebar = (not embedded) and (not theme_nosidebar|tobool) and
(sidebars != []) %}
{%- set url_root = pathto('', 1) %}
{# XXX necessary? #}
{%- if url_root == '#' %}{% set url_root = '' %}{% endif %}
{%- if not embedded and docstitle %}
{%- set titlesuffix = " &mdash; "|safe + docstitle|e %}
{%- else %}
{%- set titlesuffix = "" %}
{%- endif %}
{%- macro relbar() %}
<div class="related">
<h3>{{ _('Navigation') }}</h3>
<ul>
{%- for rellink in rellinks %}
<li class="right" {% if loop.first %}style="margin-right: 10px"{% endif %}>
<a href="{{ pathto(rellink[0]) }}" title="{{ rellink[1]|striptags|e }}"
{{ accesskey(rellink[2]) }}>{{ rellink[3] }}</a>
{%- if not loop.first %}{{ reldelim2 }}{% endif %}</li>
{%- endfor %}
{%- block rootrellink %}
<li><a href="{{ pathto(master_doc) }}">{{ shorttitle|e }}</a>{{ reldelim1 }}</li>
{%- endblock %}
{%- for parent in parents %}
<li><a href="{{ parent.link|e }}" {% if loop.last %}{{ accesskey("U") }}{% endif %}>{{ parent.title }}</a>{{ reldelim1 }}</li>
{%- endfor %}
{%- block relbaritems %} {% endblock %}
</ul>
</div>
{%- endmacro %}
{%- macro sidebar() %}
{%- if render_sidebar %}
<div class="sphinxsidebar">
<div class="sphinxsidebarwrapper">
{%- block sidebarlogo %}
{%- if logo %}
<p class="logo"><a href="{{ pathto(master_doc) }}">
<img class="logo" src="{{ pathto('_static/' + logo, 1) }}" alt="Logo"/>
</a></p>
{%- endif %}
{%- endblock %}
{%- if sidebars != None %}
{#- new style sidebar: explicitly include/exclude templates #}
{%- for sidebartemplate in sidebars %}
{%- include sidebartemplate %}
{%- endfor %}
{%- else %}
{#- old style sidebars: using blocks -- should be deprecated #}
{%- block sidebartoc %}
{%- include "localtoc.html" %}
{%- endblock %}
{%- block sidebarrel %}
{%- include "relations.html" %}
{%- endblock %}
{%- block sidebarsourcelink %}
{%- include "sourcelink.html" %}
{%- endblock %}
{%- if customsidebar %}
{%- include customsidebar %}
{%- endif %}
{%- block sidebarsearch %}
{%- include "searchbox.html" %}
{%- endblock %}
{%- endif %}
</div>
</div>
{%- endif %}
{%- endmacro %}
{%- macro script() %}
<script type="text/javascript">
var DOCUMENTATION_OPTIONS = {
URL_ROOT: '{{ url_root }}',
VERSION: '{{ release|e }}',
COLLAPSE_INDEX: false,
FILE_SUFFIX: '{{ '' if no_search_suffix else file_suffix }}',
HAS_SOURCE: {{ has_source|lower }}
};
</script>
{%- for scriptfile in script_files %}
<script type="text/javascript" src="{{ pathto(scriptfile, 1) }}"></script>
{%- endfor %}
{%- endmacro %}
{%- macro css() %}
<link rel="stylesheet" href="{{ pathto('_static/' + style, 1) }}" type="text/css" />
<link rel="stylesheet" href="{{ pathto('_static/pygments.css', 1) }}" type="text/css" />
{%- for cssfile in css_files %}
<link rel="stylesheet" href="{{ pathto(cssfile, 1) }}" type="text/css" />
{%- endfor %}
{%- endmacro %}
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta http-equiv="Content-Type" content="text/html; charset={{ encoding }}" />
{{ metatags }}
{%- block htmltitle %}
<title>{{ title|striptags|e }}{{ titlesuffix }}</title>
{%- endblock %}
{{ css() }}
{%- if not embedded %}
{{ script() }}
{%- if use_opensearch %}
<link rel="search" type="application/opensearchdescription+xml"
title="{% trans docstitle=docstitle|e %}Search within {{ docstitle }}{% endtrans %}"
href="{{ pathto('_static/opensearch.xml', 1) }}"/>
{%- endif %}
{%- if favicon %}
<link rel="shortcut icon" href="{{ pathto('_static/' + favicon, 1) }}"/>
{%- endif %}
{%- endif %}
{%- block linktags %}
{%- if hasdoc('about') %}
<link rel="author" title="{{ _('About these documents') }}" href="{{ pathto('about') }}" />
{%- endif %}
{%- if hasdoc('genindex') %}
<link rel="index" title="{{ _('Index') }}" href="{{ pathto('genindex') }}" />
{%- endif %}
{%- if hasdoc('search') %}
<link rel="search" title="{{ _('Search') }}" href="{{ pathto('search') }}" />
{%- endif %}
{%- if hasdoc('copyright') %}
<link rel="copyright" title="{{ _('Copyright') }}" href="{{ pathto('copyright') }}" />
{%- endif %}
<link rel="top" title="{{ docstitle|e }}" href="{{ pathto('index') }}" />
{%- if parents %}
<link rel="up" title="{{ parents[-1].title|striptags|e }}" href="{{ parents[-1].link|e }}" />
{%- endif %}
{%- if next %}
<link rel="next" title="{{ next.title|striptags|e }}" href="{{ next.link|e }}" />
{%- endif %}
{%- if prev %}
<link rel="prev" title="{{ prev.title|striptags|e }}" href="{{ prev.link|e }}" />
{%- endif %}
{%- endblock %}
{%- block extrahead %} {% endblock %}
</head>
<body>
{%- block header %}{% endblock %}
{%- block relbar1 %}{{ relbar() }}{% endblock %}
{%- block content %}
{%- block sidebar1 %} {# possible location for sidebar #} {% endblock %}
<div class="document">
{%- block document %}
<div class="documentwrapper">
{%- if render_sidebar %}
<div class="bodywrapper">
{%- endif %}
<div class="body">
{% block body %} {% endblock %}
</div>
{%- if render_sidebar %}
</div>
{%- endif %}
</div>
{%- endblock %}
{%- block sidebar2 %}{{ sidebar() }}{% endblock %}
<div class="clearer"></div>
</div>
{%- endblock %}
{%- block relbar2 %}{{ relbar() }}{% endblock %}
{%- block footer %}
<div class="footer">
{%- if show_copyright %}
{%- if hasdoc('copyright') %}
{% trans path=pathto('copyright'), copyright=copyright|e %}&copy; <a href="{{ path }}">Copyright</a> {{ copyright }}.{% endtrans %}
{%- else %}
{% trans copyright=copyright|e %}&copy; Copyright {{ copyright }}.{% endtrans %}
{%- endif %}
{%- endif %}
{%- if last_updated %}
{% trans last_updated=last_updated|e %}Last updated on {{ last_updated }}.{% endtrans %}
{%- endif %}
{%- if show_sphinx %}
{% trans sphinx_version=sphinx_version|e %}Created using <a href="http://sphinx-doc.org/">Sphinx</a> {{ sphinx_version }}.{% endtrans %}
{%- endif %}
</div>
<p>asdf asdf asdf asdf 22</p>
{%- endblock %}
</body>
</html>

50
doc/_themes/lammps_theme/search.html vendored Normal file
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{#
basic/search.html
~~~~~~~~~~~~~~~~~
Template for the search page.
:copyright: Copyright 2007-2013 by the Sphinx team, see AUTHORS.
:license: BSD, see LICENSE for details.
#}
{%- extends "layout.html" %}
{% set title = _('Search') %}
{% set script_files = script_files + ['_static/searchtools.js'] %}
{% block footer %}
<script type="text/javascript">
jQuery(function() { Search.loadIndex("{{ pathto('searchindex.js', 1) }}"); });
</script>
{# this is used when loading the search index using $.ajax fails,
such as on Chrome for documents on localhost #}
<script type="text/javascript" id="searchindexloader"></script>
{{ super() }}
{% endblock %}
{% block body %}
<noscript>
<div id="fallback" class="admonition warning">
<p class="last">
{% trans %}Please activate JavaScript to enable the search
functionality.{% endtrans %}
</p>
</div>
</noscript>
{% if search_performed %}
<h2>{{ _('Search Results') }}</h2>
{% if not search_results %}
<p>{{ _('Your search did not match any documents. Please make sure that all words are spelled correctly and that you\'ve selected enough categories.') }}</p>
{% endif %}
{% endif %}
<div id="search-results">
{% if search_results %}
<ul>
{% for href, caption, context in search_results %}
<li>
<a href="{{ pathto(item.href) }}">{{ caption }}</a>
<p class="context">{{ context|e }}</p>
</li>
{% endfor %}
</ul>
{% endif %}
</div>
{% endblock %}

9
doc/_themes/lammps_theme/searchbox.html vendored Normal file
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@ -0,0 +1,9 @@
{%- if builder != 'singlehtml' %}
<div role="search">
<form id="rtd-search-form" class="wy-form" action="{{ pathto('search') }}" method="get">
<input type="text" name="q" placeholder="Search docs" />
<input type="hidden" name="check_keywords" value="yes" />
<input type="hidden" name="area" value="default" />
</form>
</div>
{%- endif %}

37
doc/_themes/lammps_theme/versions.html vendored Normal file
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@ -0,0 +1,37 @@
{% if READTHEDOCS %}
{# Add rst-badge after rst-versions for small badge style. #}
<div class="rst-versions" data-toggle="rst-versions" role="note" aria-label="versions">
<span class="rst-current-version" data-toggle="rst-current-version">
<span class="fa fa-book"> Read the Docs</span>
v: {{ current_version }}
<span class="fa fa-caret-down"></span>
</span>
<div class="rst-other-versions">
<dl>
<dt>Versions</dt>
{% for slug, url in versions %}
<dd><a href="{{ url }}">{{ slug }}</a></dd>
{% endfor %}
</dl>
<dl>
<dt>Downloads</dt>
{% for type, url in downloads %}
<dd><a href="{{ url }}">{{ type }}</a></dd>
{% endfor %}
</dl>
<dl>
<dt>On Read the Docs</dt>
<dd>
<a href="//{{ PRODUCTION_DOMAIN }}/projects/{{ slug }}/?fromdocs={{ slug }}">Project Home</a>
</dd>
<dd>
<a href="//{{ PRODUCTION_DOMAIN }}/builds/{{ slug }}/?fromdocs={{ slug }}">Builds</a>
</dd>
</dl>
<hr/>
Free document hosting provided by <a href="http://www.readthedocs.org">Read the Docs</a>.
</div>
</div>
{% endif %}

2
etc/bashrc
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@ -17,7 +17,7 @@
#------------------------------------------------------------------------------ #------------------------------------------------------------------------------
export CFDEM_PROJECT=CFDEM export CFDEM_PROJECT=CFDEM
export CFDEM_VERSION=19.02 export CFDEM_VERSION=19.09
################################################################################ ################################################################################
# USER EDITABLE PART: Changes made here may be lost with the next upgrade # USER EDITABLE PART: Changes made here may be lost with the next upgrade

2
etc/cshrc
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@ -15,7 +15,7 @@
#------------------------------------------------------------------------------ #------------------------------------------------------------------------------
setenv CFDEM_PROJECT CFDEM setenv CFDEM_PROJECT CFDEM
setenv CFDEM_VERSION 19.02 setenv CFDEM_VERSION 19.09
################################################################################ ################################################################################
# USER EDITABLE PART: Changes made here may be lost with the next upgrade # USER EDITABLE PART: Changes made here may be lost with the next upgrade

4
src/lagrangian/cfdemParticle/cfdTools/versionInfo.H
View File

@ -34,8 +34,8 @@ Description
#ifndef versionInfo_H #ifndef versionInfo_H
#define versionInfo_H #define versionInfo_H
word CFDEMversion="PFM 19.02"; word CFDEMversion="PFM 19.09";
word compatibleLIGGGHTSversion="PFM 19.02"; word compatibleLIGGGHTSversion="PFM 19.09";
word OFversion="4.x"; word OFversion="4.x";
Info << "\nCFDEMcoupling version: " << CFDEMversion << endl; Info << "\nCFDEMcoupling version: " << CFDEMversion << endl;

3
tutorials/cfdemSolverMultiphase/damBreak/run.config
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@ -12,8 +12,7 @@
"solver" : "cfdemSolverMultiphase", "solver" : "cfdemSolverMultiphase",
"type" : "CFDEMcoupling/mpi", "type" : "CFDEMcoupling/mpi",
"nprocs" : 4, "nprocs" : 4,
"pre_scripts" : ["prerun.sh"], "pre_scripts" : ["prerun.sh"]
"post_scripts" : ["postrun.sh"]
} }
] ]
} }

3
tutorials/cfdemSolverMultiphase/particlesWaterEntry/run.config
View File

@ -12,8 +12,7 @@
"solver" : "cfdemSolverMultiphase", "solver" : "cfdemSolverMultiphase",
"type" : "CFDEMcoupling/mpi", "type" : "CFDEMcoupling/mpi",
"nprocs" : 4, "nprocs" : 4,
"pre_scripts" : ["prerun.sh"], "pre_scripts" : ["prerun.sh"]
"post_scripts" : ["postrun.sh"]
} }
] ]
} }

3
tutorials/cfdemSolverMultiphase/tankDrainage/run.config
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@ -12,8 +12,7 @@
"solver" : "cfdemSolverMultiphase", "solver" : "cfdemSolverMultiphase",
"type" : "CFDEMcoupling/mpi", "type" : "CFDEMcoupling/mpi",
"nprocs" : 4, "nprocs" : 4,
"pre_scripts" : ["prerun.sh"], "pre_scripts" : ["prerun.sh"]
"post_scripts" : ["postrun.sh"]
} }
] ]
} }

61
tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/CFD/system/controlDict
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@ -65,13 +65,50 @@ functions
type rhoReactionThermoMoleFractions; type rhoReactionThermoMoleFractions;
} }
probes1 probes
{ {
type probes; type probes;
functionObjectLibs ("libsampling.so"); functionObjectLibs ("libsampling.so");
#include "probesDict"; // Name of the directory for probe data
name probes;
// Locations to be probed.
probeLocations
(
(0.03 0.025 0.0)
(0.03 0.050 0.0)
(0.03 0.075 0.0)
(0.03 0.090 0.0)
(0.03 0.120 0.0)
);
fields
(
rho
p
T
Cpv
N2
CO2
CO
H2
H2O
ModSpeciesMassField_N2
ModSpeciesMassField_CO2
ModSpeciesMassField_CO
ModSpeciesMassField_H2
ModSpeciesMassField_H2O
X_CO
X_CO2
X_H2
X_N2
X_H2O
);
writeControl timeStep;
writeInterval 10000;
} }
@ -84,7 +121,7 @@ functions
location yes; location yes;
// Type of extrema for rank > 0 primitives // Type of extrema for rank > 0 primitives
mode magnitude; // magnitude | component mode magnitude; // magnitude | component
} }
fieldMinMax_Cpv fieldMinMax_Cpv
{ {
@ -95,16 +132,16 @@ functions
location yes; location yes;
// Type of extrema for rank > 0 primitives // Type of extrema for rank > 0 primitives
mode magnitude; // magnitude | component mode magnitude; // magnitude | component
} }
fieldMinMax_partTemp fieldMinMax_partTemp
{ {
type fieldMinMax; type fieldMinMax;
libs ("libfieldFunctionObjects.so"); libs ("libfieldFunctionObjects.so");
fields (partTemp); fields (partTemp);
location yes; location yes;
mode magnitude; mode magnitude;
} }
globalMassFrac globalMassFrac
{ {

63
tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/CFD/system/controlDict_test
View File

@ -23,7 +23,7 @@ startTime 0.0;
stopAt endTime; stopAt endTime;
endTime 0.12; endTime 0.2;
deltaT 0.00025; deltaT 0.00025;
@ -65,13 +65,50 @@ functions
type rhoReactionThermoMoleFractions; type rhoReactionThermoMoleFractions;
} }
probes1 probes
{ {
type probes; type probes;
functionObjectLibs ("libsampling.so"); functionObjectLibs ("libsampling.so");
#include "probesDict"; // Name of the directory for probe data
name probes;
// Locations to be probed.
probeLocations
(
(0.03 0.025 0.0)
(0.03 0.050 0.0)
(0.03 0.075 0.0)
(0.03 0.090 0.0)
(0.03 0.120 0.0)
);
fields
(
rho
p
T
Cpv
N2
CO2
CO
H2
H2O
ModSpeciesMassField_N2
ModSpeciesMassField_CO2
ModSpeciesMassField_CO
ModSpeciesMassField_H2
ModSpeciesMassField_H2O
X_CO
X_CO2
X_H2
X_N2
X_H2O
);
writeControl timeStep;
writeInterval 50;
} }
@ -84,7 +121,7 @@ functions
location yes; location yes;
// Type of extrema for rank > 0 primitives // Type of extrema for rank > 0 primitives
mode magnitude; // magnitude | component mode magnitude; // magnitude | component
} }
fieldMinMax_Cpv fieldMinMax_Cpv
{ {
@ -95,16 +132,16 @@ functions
location yes; location yes;
// Type of extrema for rank > 0 primitives // Type of extrema for rank > 0 primitives
mode magnitude; // magnitude | component mode magnitude; // magnitude | component
} }
fieldMinMax_partTemp fieldMinMax_partTemp
{ {
type fieldMinMax; type fieldMinMax;
libs ("libfieldFunctionObjects.so"); libs ("libfieldFunctionObjects.so");
fields (partTemp); fields (partTemp);
location yes; location yes;
mode magnitude; mode magnitude;
} }
globalMassFrac globalMassFrac
{ {

10
tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/CFD/system/probesDict
View File

@ -48,11 +48,11 @@ writeInterval 10000;
// Locations to be probed. // Locations to be probed.
probeLocations probeLocations
( (
(0.03 0.025 0.03) (0.03 0.025 0.0)
(0.03 0.05 0.03) (0.03 0.050 0.0)
(0.03 0.075 0.03) (0.03 0.075 0.0)
(0.03 0.09 0.03) (0.03 0.090 0.0)
(0.03 0.12 0.03) (0.03 0.120 0.0)
); );
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

24
tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/DEM/in.liggghts_run
View File

@ -91,7 +91,7 @@ fix LayerRelRadii ore property/atom relRadii vector yes no no 1.0 0.998 0.9
### define fix for mass layer - initial testing ### define fix for mass layer - initial testing
fix LayerMasses ore property/atom massLayer vector yes no no 0. 0. 0. 0. fix LayerMasses ore property/atom massLayer vector yes no no 0. 0. 0. 0.
fix LayerDennsities ore property/global density_ore vector 7870. 5740. 5170. 5240. fix LayerDensities ore property/global density_ore vector 7870. 5740. 5170. 5240.
## define fix for rho_eff and fracRed - initialize as zero ## define fix for rho_eff and fracRed - initialize as zero
fix fracRed ore property/atom fracRed_ore vector yes no no 0. 0. 0. fix fracRed ore property/atom fracRed_ore vector yes no no 0. 0. 0.
@ -114,14 +114,14 @@ variable fr_d1_3 equal f_fr_d1[3]
# Calculate total fractional reduction to be written into the dump file for postProcessing/graphical representation # Calculate total fractional reduction to be written into the dump file for postProcessing/graphical representation
variable frOV_d1 equal 1/9*(f_fr_d1[3])+2/9*(f_fr_d1[2])+6/9*(f_fr_d1[1]) variable frOV_d1 equal 1/9*(f_fr_d1[3])+2/9*(f_fr_d1[2])+6/9*(f_fr_d1[1])
fix printfr1 all print ${WI} "${time} ${fr_d1_1} ${fr_d1_2} ${fr_d1_3} ${frOV_d1}" file fr_d1.dat title "#time fr_d1_1 fr_d1_2 fr_d1_3 fr_overall_d1" fix printfr1 all print ${WI} "${time} ${fr_d1_1} ${fr_d1_2} ${fr_d1_3} ${frOV_d1}" file ../DEM/post/fr_d1.dat title "#time fr_d1_1 fr_d1_2 fr_d1_3 fr_overall_d1"
variable fr_1_divided equal f_fr_d1[1]/${np} variable fr_1_divided equal f_fr_d1[1]/${np}
variable fr_2_divided equal f_fr_d1[2]/${np} variable fr_2_divided equal f_fr_d1[2]/${np}
variable fr_3_divided equal f_fr_d1[3]/${np} variable fr_3_divided equal f_fr_d1[3]/${np}
variable frOV_divided equal 1/9*v_fr_3_divided+2/9*v_fr_2_divided+6/9*v_fr_1_divided variable frOV_divided equal 1/9*v_fr_3_divided+2/9*v_fr_2_divided+6/9*v_fr_1_divided
fix printfrdividied all print ${WI} "${time} ${fr_1_divided} ${fr_2_divided} ${fr_3_divided} ${frOV_divided}" file frDivided.dat title "#time fr_1 fr_2 fr_3 frOV" fix printfrdividied all print ${WI} "${time} ${fr_1_divided} ${fr_2_divided} ${fr_3_divided} ${frOV_divided}" file ../DEM/post/frDivided.dat title "#time fr_1 fr_2 fr_3 frOV"
### Reactant gas mass change ### ### Reactant gas mass change ###
compute dma_CO all reduce sum f_dmA_cfd5[1] f_dmA_cfd5[2] f_dmA_cfd5[3] compute dma_CO all reduce sum f_dmA_cfd5[1] f_dmA_cfd5[2] f_dmA_cfd5[3]
@ -137,7 +137,7 @@ variable dmA_H2_2 equal f_dmA_f_H2[2]
variable dmA_H2_3 equal f_dmA_f_H2[3] variable dmA_H2_3 equal f_dmA_f_H2[3]
### Write Mass change files to file ### ### Write Mass change files to file ###
fix printdmA all print ${WI} "${time} ${dmA_CO_1} ${dmA_CO_2} ${dmA_CO_3} ${dmA_H2_1} ${dmA_H2_2} ${dmA_H2_3}" file dmA.dat title "#time dmA_CO_1 dmA_CO_2 dmA_CO_3 dmA_H2_1 dmA_H2_2 dmA_H2_3" fix printdmA all print ${WI} "${time} ${dmA_CO_1} ${dmA_CO_2} ${dmA_CO_3} ${dmA_H2_1} ${dmA_H2_2} ${dmA_H2_3}" file ../DEM/post/dmA.dat title "#time dmA_CO_1 dmA_CO_2 dmA_CO_3 dmA_H2_1 dmA_H2_2 dmA_H2_3"
############### ###############
@ -173,11 +173,11 @@ compute Massterm_red_H2 all reduce sum f_Massterm_cfd6
fix Massterm2 all ave/time 10 1 10 c_Massterm_red_H2 fix Massterm2 all ave/time 10 1 10 c_Massterm_red_H2
variable mt_H2 equal f_Massterm2 variable mt_H2 equal f_Massterm2
fix printAterm all print ${WI} "${time} ${a_CO_1} ${a_CO_2} ${a_CO_3} ${a_H2_1} ${a_H2_2} ${a_H2_3}" file Aterm.dat title "#time a_CO_1 aCO_2 a_CO_3 a_H2_1 a_H2_2 a_H2_3" fix printAterm all print ${WI} "${time} ${a_CO_1} ${a_CO_2} ${a_CO_3} ${a_H2_1} ${a_H2_2} ${a_H2_3}" file ../DEM/post/Aterm.dat title "#time a_CO_1 aCO_2 a_CO_3 a_H2_1 a_H2_2 a_H2_3"
fix printBterm all print ${WI} "${time} ${b_CO_1} ${b_CO_2} ${b_CO_3} ${b_H2_1} ${b_H2_2} ${b_H2_3}" file Bterm.dat title "#time b_CO_1 b_CO_2 b_CO_3 b_H2_1 b_H2_2 b_H2_3" fix printBterm all print ${WI} "${time} ${b_CO_1} ${b_CO_2} ${b_CO_3} ${b_H2_1} ${b_H2_2} ${b_H2_3}" file ../DEM/post/Bterm.dat title "#time b_CO_1 b_CO_2 b_CO_3 b_H2_1 b_H2_2 b_H2_3"
fix printMterm all print ${WI} "${time} ${mt_CO} ${mt_H2}" file Mterm.dat title "#time mt_CO mt_H2" fix printMterm all print ${WI} "${time} ${mt_CO} ${mt_H2}" file ../DEM/post/Mterm.dat title "#time mt_CO mt_H2"
############### ###############
compute mass_layer all reduce sum f_LayerMasses[1] f_LayerMasses[2] f_LayerMasses[3] f_LayerMasses[4] compute mass_layer all reduce sum f_LayerMasses[1] f_LayerMasses[2] f_LayerMasses[3] f_LayerMasses[4]
@ -215,11 +215,11 @@ compute xC_H2O all reduce sum f_X_H2O
fix molarFractionC_H2O all ave/time 1 1 1 c_xC_H2O fix molarFractionC_H2O all ave/time 1 1 1 c_xC_H2O
variable xC_H2O_1 equal f_molarFractionC_H2O variable xC_H2O_1 equal f_molarFractionC_H2O
fix printMassLayer all print ${WI} "${time} ${mL1} ${mL2} ${mL3} ${mL4}" file MassLayers.dat title "#time mL_Fe mL_w mL_m mL_h" fix printMassLayer all print ${WI} "${time} ${mL1} ${mL2} ${mL3} ${mL4}" file ../DEM/post/MassLayers.dat title "#time mL_Fe mL_w mL_m mL_h"
fix printdmYLayer all print ${WI} "${time} ${dY_CO_1} ${dY_CO_2} ${dY_CO_3} ${dY_H2_1} ${dY_H2_2} ${dY_H2_3}" file dmY.dat title "#time dY_CO_1 dY_CO_2 dY_CO_3 dY_H2_1 dY_H2_2 dY_H2_3" fix printdmYLayer all print ${WI} "${time} ${dY_CO_1} ${dY_CO_2} ${dY_CO_3} ${dY_H2_1} ${dY_H2_2} ${dY_H2_3}" file ../DEM/post/dmY.dat title "#time dY_CO_1 dY_CO_2 dY_CO_3 dY_H2_1 dY_H2_2 dY_H2_3"
fix molarFractions all print ${WI} "${time} ${xA_CO_1} ${xA_H2_1} ${xC_CO2_1} ${xC_H2O_1}" file molarFractions.dat title "#title x_CO x_H2 x_CO2 x_H2O" fix molarFractions all print ${WI} "${time} ${xA_CO_1} ${xA_H2_1} ${xC_CO2_1} ${xC_H2O_1}" file ../DEM/post/molarFractions.dat title "#title x_CO x_H2 x_CO2 x_H2O"
############### ###############
@ -247,7 +247,7 @@ variable dik_H2_1 equal f_effDiffKnud2[1]
variable dik_H2_2 equal f_effDiffKnud2[2] variable dik_H2_2 equal f_effDiffKnud2[2]
variable dik_H2_3 equal f_effDiffKnud2[3] variable dik_H2_3 equal f_effDiffKnud2[3]
fix printDiffTerms all print ${WI} "${time} ${dij_CO_1} ${dij_CO_2} ${dij_CO_3} ${dij_H2_1} ${dij_H2_2} ${dij_H2_3} ${dik_CO_1} ${dik_CO_2} ${dik_CO_3} ${dik_H2_1} ${dik_H2_2} ${dik_H2_3} " file DiffTerm.dat title "#time dij_CO_1 dij_CO_2 dij_CO_3 dij_H2_1 dij_H2_2 dij_H2_3 dik_CO_1 dik_CO_2 dik_CO_3 dik_H2_1 dik_H2_2 dik_H2_3" fix printDiffTerms all print ${WI} "${time} ${dij_CO_1} ${dij_CO_2} ${dij_CO_3} ${dij_H2_1} ${dij_H2_2} ${dij_H2_3} ${dik_CO_1} ${dik_CO_2} ${dik_CO_3} ${dik_H2_1} ${dik_H2_2} ${dik_H2_3} " file ../DEM/post/DiffTerm.dat title "#time dij_CO_1 dij_CO_2 dij_CO_3 dij_H2_1 dij_H2_2 dij_H2_3 dik_CO_1 dik_CO_2 dik_CO_3 dik_H2_1 dik_H2_2 dik_H2_3"
############### ###############
@ -268,7 +268,7 @@ compute layerRad4 all reduce sum f_LayerRelRadii[4]
fix redRad4 all ave/time 1 1 1 c_layerRad4 fix redRad4 all ave/time 1 1 1 c_layerRad4
variable rr4 equal f_redRad4 variable rr4 equal f_redRad4
fix printRelRadii all print ${WI} "${time} ${rr1} ${rr2} ${rr3} ${rr4}" file relRadii.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4" fix printRelRadii all print ${WI} "${time} ${rr1} ${rr2} ${rr3} ${rr4}" file ../DEM/post/relRadii.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4"
############### ###############
# screen output # screen output

3
tutorials/cfdemSolverRhoPimpleChem/PolydisperseFluidizedBed/R2_FB/run.config
View File

@ -13,8 +13,7 @@
"solver" : "cfdemSolverRhoPimpleChem", "solver" : "cfdemSolverRhoPimpleChem",
"type" : "CFDEMcoupling/mpi", "type" : "CFDEMcoupling/mpi",
"nprocs" : 4, "nprocs" : 4,
"pre_scripts" : ["prerun.sh"], "pre_scripts" : ["prerun.sh"]
"post_scripts" : ["postrun.sh"]
} }
] ]
} }

39
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/controlDict
View File

@ -65,13 +65,48 @@ functions
type rhoReactionThermoMoleFractions; type rhoReactionThermoMoleFractions;
} }
probes1 probes
{ {
type probes; type probes;
functionObjectLibs ("libsampling.so"); functionObjectLibs ("libsampling.so");
#include "probesDict"; // Name of the directory for probe data
name probes;
// Locations to be probed.
probeLocations
(
(0.7 0.25 0.25)
(0.8 0.25 0.25)
(1.0 0.25 0.25)
);
fields
(
rho
p
T
Cpv
N2
CO2
CO
H2
H2O
ModSpeciesMassField_N2
ModSpeciesMassField_CO2
ModSpeciesMassField_CO
ModSpeciesMassField_H2
ModSpeciesMassField_H2O
X_CO
X_CO2
X_H2
X_N2
X_H2O
);
writeControl timeStep;
writeInterval 50;
} }

6
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/CFD/system/probesDict
View File

@ -46,9 +46,9 @@ writeInterval 50;
// Locations to be probed. // Locations to be probed.
probeLocations probeLocations
( (
(7.0 2.5 2.5) (0.7 0.25 0.25)
(8.0 2.5 2.5) (0.8 0.25 0.25)
(1.0 2.5 2.5) (1.0 0.25 0.25)
); );
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

12
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_init
View File

@ -24,7 +24,7 @@ fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3
fix m4 all property/global coefficientFriction peratomtypepair 1 0.5 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5
# pair style # pair style
pair_style gran model hertz tangential history # Hertzian without cohesion pair_style gran model hertz tangential history
pair_coeff * * pair_coeff * *
# timestep, gravity # timestep, gravity
@ -48,11 +48,13 @@ compute rke all erotate/sphere
thermo_style custom step atoms ke c_rke vol thermo_style custom step atoms ke c_rke vol
thermo 1000 thermo 1000
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic no extra 0
# insert the first particles so that dump is not empty # insert the first particles so that dump is not empty
run 1 run 1
dump dmp all custom 100 post/dump.liggghts_init id type x y z vx vy vz fx fy fz radius mass dump dmp all custom 100 ../DEM/post/dump.liggghts_init id type x y z vx vy vz fx fy fz radius mass
run 10 upto
write_restart ../DEM/post/restart/liggghts.restart
run 10 upto
write_restart post/restart/liggghts.restart

30
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run
View File

@ -26,7 +26,7 @@ fix m3 all property/global coefficientRestitution peratomtypepair 1 0.3
fix m4 all property/global coefficientFriction peratomtypepair 1 0.5 fix m4 all property/global coefficientFriction peratomtypepair 1 0.5
# pair style # pair style
pair_style gran model hertz tangential history # Hertzian without cohesion pair_style gran model hertz tangential history
pair_coeff * * pair_coeff * *
# timestep, gravity # timestep, gravity
@ -78,7 +78,7 @@ fix LayerRelRadii all property/atom relRadii vector yes no no 1.0 0.998 0.9
# define fix for mass layer - initial testing # define fix for mass layer - initial testing
fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0. fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0.
fix LayerDennsities all property/global density_all vector 7870. 5740. 5170. 5240. fix LayerDensities all property/global density_all vector 7870. 5740. 5170. 5240.
# define fix for rho_eff and fracRed - initialize as zero # define fix for rho_eff and fracRed - initialize as zero
fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0. fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0.
@ -92,14 +92,15 @@ variable time equal time
variable m1 equal mass[1] variable m1 equal mass[1]
variable rp equal radius[1] variable rp equal radius[1]
variable rho1 equal mass[1]/((4/3)*PI*radius[1]*radius[1]*radius[1]) variable rho1 equal mass[1]/((4/3)*PI*radius[1]*radius[1]*radius[1])
fix printmass all print ${WI} "${time} ${m1} ${rho1} ${rp}" file mass_rho_rad.txt title "#time mass rho rad_par"
fix printmass all print ${WI} "${time} ${m1} ${rho1} ${rp}" file ../DEM/post/mass_rho_rad.txt title "#time mass rho rad_par"
# compute kinetic energy of particles to see if they are moving changing # compute kinetic energy of particles to see if they are moving changing
compute KinEn all ke compute KinEn all ke
variable ke_tot equal c_KinEn variable ke_tot equal c_KinEn
# print total kinetic energy # print total kinetic energy
fix printCompute all print ${WI} "${time} ${ke_tot}" file printKE.txt title "#time ke_tot" fix printCompute all print ${WI} "${time} ${ke_tot}" file ../DEM/post/printKE.txt title "#time ke_tot"
compute Ea_CO all reduce sum f_Ea_CO[1] f_Ea_CO[2] f_Ea_CO[3] compute Ea_CO all reduce sum f_Ea_CO[1] f_Ea_CO[2] f_Ea_CO[3]
fix Ea all ave/time 1 1 1 c_Ea_CO[1] c_Ea_CO[2] c_Ea_CO[3] fix Ea all ave/time 1 1 1 c_Ea_CO[1] c_Ea_CO[2] c_Ea_CO[3]
@ -113,7 +114,7 @@ variable k01 equal f_k0[1]
variable k02 equal f_k0[2] variable k02 equal f_k0[2]
variable k03 equal f_k0[3] variable k03 equal f_k0[3]
fix printk0Ea all print ${WI} "${time} ${Ea1} ${Ea2} ${Ea3} ${k01} ${k02} ${k03}" file k0Ea.dat title "#time Ea1 Ea2 Ea3 k01 k02 k03" fix printk0Ea all print ${WI} "${time} ${Ea1} ${Ea2} ${Ea3} ${k01} ${k02} ${k03}" file ../DEM/post/k0Ea.dat title "#time Ea1 Ea2 Ea3 k01 k02 k03"
############### ###############
# Print out values affecting chemical reduction into specified folder for given time # Print out values affecting chemical reduction into specified folder for given time
@ -123,7 +124,7 @@ compute COdiff all reduce sum f_CO_diffCoeff
fix diffField_CO all ave/time 1 1 1 c_COdiff fix diffField_CO all ave/time 1 1 1 c_COdiff
variable CO_diffCo equal f_diffField_CO variable CO_diffCo equal f_diffField_CO
fix printDCoeff all print ${WI} "${time} ${CO_diffCo}" file DiffCoeff.dat title "#time CO_diffCoeff" fix printDCoeff all print ${WI} "${time} ${CO_diffCo}" file ../DEM/post/DiffCoeff.dat title "#time CO_diffCoeff"
############### ###############
# Specific Resistance terms depending on reacting gases # Specific Resistance terms depending on reacting gases
@ -144,11 +145,11 @@ compute MCOd1 all reduce sum f_Massterm_cfd5
fix MTCOd1 all ave/time 10 1 10 c_MCOd1 fix MTCOd1 all ave/time 10 1 10 c_MCOd1
variable mt_CO equal f_MTCOd1 variable mt_CO equal f_MTCOd1
fix printAterm all print ${WI} "${time} ${a_CO_1} ${a_CO_2} ${a_CO_3}" file Aterm.dat title "#time a_CO_1 aCO_2 a_CO_3" fix printAterm all print ${WI} "${time} ${a_CO_1} ${a_CO_2} ${a_CO_3}" file ../DEM/post/Aterm.dat title "#time a_CO_1 aCO_2 a_CO_3"
fix printBterm all print ${WI} "${time} ${b_CO_1} ${b_CO_2} ${b_CO_3}" file Bterm.dat title "#time b_CO_1 b_CO_2 b_CO_3" fix printBterm all print ${WI} "${time} ${b_CO_1} ${b_CO_2} ${b_CO_3}" file ../DEM/post/Bterm.dat title "#time b_CO_1 b_CO_2 b_CO_3"
fix printMassTerm all print ${WI} "${time} ${mt_CO}" file MassTerm.dat title "#time mt_CO" fix printMassTerm all print ${WI} "${time} ${mt_CO}" file ../DEM/post/MassTerm.dat title "#time mt_CO"
# Print out fractional reduction for specific diameter ranges as well as total fractional reduction # Print out fractional reduction for specific diameter ranges as well as total fractional reduction
@ -160,7 +161,7 @@ variable dmdot_1 equal f_dmA_val[1]
variable dmdot_2 equal f_dmA_val[2] variable dmdot_2 equal f_dmA_val[2]
variable dmdot_3 equal f_dmA_val[3] variable dmdot_3 equal f_dmA_val[3]
fix printdmdot all print ${WI} "${time} ${dmdot_1} ${dmdot_2} ${dmdot_3}" file dmdot.dat title "#time dmdot_1 dmdot_2 dmdot_3" fix printdmdot all print ${WI} "${time} ${dmdot_1} ${dmdot_2} ${dmdot_3}" file ../DEM/post/dmdot.dat title "#time dmdot_1 dmdot_2 dmdot_3"
compute dmdot_H2 all reduce sum f_dmA_cfd6[1] f_dmA_cfd6[2] f_dmA_cfd6[3] compute dmdot_H2 all reduce sum f_dmA_cfd6[1] f_dmA_cfd6[2] f_dmA_cfd6[3]
fix dmA_valH2 all ave/time 1 1 1 c_dmdot_H2[1] c_dmdot_H2[2] c_dmdot_H2[3] fix dmA_valH2 all ave/time 1 1 1 c_dmdot_H2[1] c_dmdot_H2[2] c_dmdot_H2[3]
@ -168,7 +169,7 @@ variable dmdot_H2_1 equal f_dmA_valH2[1]
variable dmdot_H2_2 equal f_dmA_valH2[2] variable dmdot_H2_2 equal f_dmA_valH2[2]
variable dmdot_H2_3 equal f_dmA_valH2[3] variable dmdot_H2_3 equal f_dmA_valH2[3]
fix printdmdotH2 all print ${WI} "${time} ${dmdot_H2_1} ${dmdot_H2_2} ${dmdot_H2_3}" file dmdotH2.dat title "#time dmdot_1 dmdot_2 dmdot_3" fix printdmdotH2 all print ${WI} "${time} ${dmdot_H2_1} ${dmdot_H2_2} ${dmdot_H2_3}" file ../DEM/post/dmdotH2.dat title "#time dmdot_1 dmdot_2 dmdot_3"
compute fr_1 all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3] compute fr_1 all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3]
fix fr_d1 all ave/time 1 1 1 c_fr_1[1] c_fr_1[2] c_fr_1[3] fix fr_d1 all ave/time 1 1 1 c_fr_1[1] c_fr_1[2] c_fr_1[3]
@ -179,7 +180,7 @@ variable fr_d1_3 equal f_fr_d1[3]
# Calculate total fractional reduction to be written into the dump file for postProcessing/graphical representation # Calculate total fractional reduction to be written into the dump file for postProcessing/graphical representation
variable frOV_d1 equal 1/9*(f_fr_d1[3])+2/9*(f_fr_d1[2])+6/9*(f_fr_d1[1]) variable frOV_d1 equal 1/9*(f_fr_d1[3])+2/9*(f_fr_d1[2])+6/9*(f_fr_d1[1])
fix printfr1 all print ${WI} "${time} ${fr_d1_1} ${fr_d1_2} ${fr_d1_3} ${frOV_d1}" file fr_d1.dat title "#time fr_d1_1 fr_d1_2 fr_d1_3 fr_overall_d1" fix printfr1 all print ${WI} "${time} ${fr_d1_1} ${fr_d1_2} ${fr_d1_3} ${frOV_d1}" file ../DEM/post/fr_d1.dat title "#time fr_d1_1 fr_d1_2 fr_d1_3 fr_overall_d1"
############################################### ###############################################
## Check Layer Radii and Write them to files ### ## Check Layer Radii and Write them to files ###
@ -199,7 +200,7 @@ compute layerRad4 all reduce sum f_LayerRelRadii[4]
fix redRad4 all ave/time 1 1 1 c_layerRad4 fix redRad4 all ave/time 1 1 1 c_layerRad4
variable rr4 equal f_redRad4 variable rr4 equal f_redRad4
fix printRelRadii all print ${WI} "${time} ${rr1} ${rr2} ${rr3} ${rr4}" file relRadii.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4" fix printRelRadii all print ${WI} "${time} ${rr1} ${rr2} ${rr3} ${rr4}" file ../DEM/post/relRadii.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4"
############### ###############
# screen output # screen output
@ -207,8 +208,9 @@ compute rke all erotate/sphere
thermo_style custom step atoms ke c_rke vol thermo_style custom step atoms ke c_rke vol
thermo 10 thermo 10
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic no extra 0
dump dmp all custom 100 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz radius mass f_fracRed[1] f_fracRed[2] f_fracRed[3] dump dmp all custom 100 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz radius mass f_fracRed[1] f_fracRed[2] f_fracRed[3]
run 1 run 1

3
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/run.config
View File

@ -13,8 +13,7 @@
"solver" : "cfdemSolverRhoPimpleChem", "solver" : "cfdemSolverRhoPimpleChem",
"type" : "CFDEMcoupling/mpi", "type" : "CFDEMcoupling/mpi",
"nprocs" : 2, "nprocs" : 2,
"pre_scripts" : ["prerun.sh"], "pre_scripts" : ["prerun.sh"]
"post_scripts" : ["postrun.sh"]
} }
] ]
} }

39
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/33CO3H2_Hematite/CFD/system/controlDict
View File

@ -64,13 +64,48 @@ functions
type rhoReactionThermoMoleFractions; type rhoReactionThermoMoleFractions;
} }
probes1 probes
{ {
type probes; type probes;
functionObjectLibs ("libsampling.so"); functionObjectLibs ("libsampling.so");
#include "probesDict"; // Name of the directory for probe data
name probes;
// Locations to be probed.
probeLocations
(
(0.7 0.25 0.25)
(0.8 0.25 0.25)
(1.0 0.25 0.25)
);
fields
(
rho
p
T
Cpv
N2
CO2
CO
H2
H2O
ModSpeciesMassField_N2
ModSpeciesMassField_CO2
ModSpeciesMassField_CO
ModSpeciesMassField_H2
ModSpeciesMassField_H2O
X_CO
X_CO2
X_H2
X_N2
X_H2O
);
writeControl timeStep;
writeInterval 50;
} }

6
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/33CO3H2_Hematite/CFD/system/probesDict
View File

@ -46,9 +46,9 @@ writeInterval 50;
// Locations to be probed. // Locations to be probed.
probeLocations probeLocations
( (
(7.0 2.5 2.5) (0.7 0.25 0.25)
(8.0 2.5 2.5) (0.8 0.25 0.25)
(1.0 2.5 2.5) (1.0 0.25 0.25)
); );
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

7
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/33CO3H2_Hematite/DEM/in.liggghts_init
View File

@ -48,12 +48,13 @@ compute rke all erotate/sphere
thermo_style custom step atoms ke c_rke vol thermo_style custom step atoms ke c_rke vol
thermo 1000 thermo 1000
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic no extra 0
# insert the first particles so that dump is not empty # insert the first particles so that dump is not empty
run 1 run 1
dump dmp all custom 100 post/dump.liggghts_init id type x y z vx vy vz fx fy fz radius mass dump dmp all custom 100 ../DEM/post/dump.liggghts_init id type x y z vx vy vz fx fy fz radius mass
run 10 upto run 10 upto
write_restart ../DEM/post/restart/liggghts.restart write_restart ../DEM/post/restart/liggghts.restart

28
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/33CO3H2_Hematite/DEM/in.liggghts_run
View File

@ -78,7 +78,7 @@ fix LayerRelRadii all property/atom relRadii vector yes no no 1.0 0.998 0.9
### define fix for mass layer - initial testing ### define fix for mass layer - initial testing
fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0. fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0.
fix LayerDennsities all property/global density_all vector 7870. 5740. 5170. 5240. fix LayerDensities all property/global density_all vector 7870. 5740. 5170. 5240.
## define fix for rho_eff and fracRed - initialize as zero ## define fix for rho_eff and fracRed - initialize as zero
fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0. fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0.
@ -93,14 +93,14 @@ variable m1 equal mass[1]
variable rp equal radius[1] variable rp equal radius[1]
variable rho1 equal mass[1]/((4/3)*PI*radius[1]*radius[1]*radius[1]) variable rho1 equal mass[1]/((4/3)*PI*radius[1]*radius[1]*radius[1])
fix printmass all print ${WI} "${time} ${m1} ${rho1} ${rp}" file mass_rho_rad.txt title "#time mass rho rad_par" fix printmass all print ${WI} "${time} ${m1} ${rho1} ${rp}" file ../DEM/post/mass_rho_rad.txt title "#time mass rho rad_par"
# compute kinetic energy of particles to see if they are moving changing # compute kinetic energy of particles to see if they are moving changing
compute KinEn all ke compute KinEn all ke
variable ke_tot equal c_KinEn variable ke_tot equal c_KinEn
# print total kinetic energy # print total kinetic energy
fix printCompute all print ${WI} "${time} ${ke_tot}" file printKE.txt title "#time ke_tot" fix printCompute all print ${WI} "${time} ${ke_tot}" file ../DEM/post/printKE.txt title "#time ke_tot"
compute Ea_CO all reduce sum f_Ea_CO[1] f_Ea_CO[2] f_Ea_CO[3] compute Ea_CO all reduce sum f_Ea_CO[1] f_Ea_CO[2] f_Ea_CO[3]
fix Ea all ave/time 1 1 1 c_Ea_CO[1] c_Ea_CO[2] c_Ea_CO[3] fix Ea all ave/time 1 1 1 c_Ea_CO[1] c_Ea_CO[2] c_Ea_CO[3]
@ -114,7 +114,7 @@ variable k01 equal f_k0[1]
variable k02 equal f_k0[2] variable k02 equal f_k0[2]
variable k03 equal f_k0[3] variable k03 equal f_k0[3]
fix printk0Ea all print ${WI} "${time} ${Ea1} ${Ea2} ${Ea3} ${k01} ${k02} ${k03}" file k0Ea.dat title "#time Ea1 Ea2 Ea3 k01 k02 k03" fix printk0Ea all print ${WI} "${time} ${Ea1} ${Ea2} ${Ea3} ${k01} ${k02} ${k03}" file ../DEM/post/k0Ea.dat title "#time Ea1 Ea2 Ea3 k01 k02 k03"
############### ###############
# Print out values affecting chemical reduction into specified folder for given time # Print out values affecting chemical reduction into specified folder for given time
@ -124,7 +124,7 @@ compute COdiff all reduce sum f_CO_diffCoeff
fix diffField_CO all ave/time 1 1 1 c_COdiff fix diffField_CO all ave/time 1 1 1 c_COdiff
variable CO_diffCo equal f_diffField_CO variable CO_diffCo equal f_diffField_CO
fix printDCoeff all print ${WI} "${time} ${CO_diffCo}" file DiffCoeff.dat title "#time CO_diffCoeff" fix printDCoeff all print ${WI} "${time} ${CO_diffCo}" file ../DEM/post/DiffCoeff.dat title "#time CO_diffCoeff"
############### ###############
# Specific Resistance terms depending on reacting gases # Specific Resistance terms depending on reacting gases
@ -145,11 +145,11 @@ compute MCOd1 all reduce sum f_Massterm_cfd5
fix MTCOd1 all ave/time 10 1 10 c_MCOd1 fix MTCOd1 all ave/time 10 1 10 c_MCOd1
variable mt_CO equal f_MTCOd1 variable mt_CO equal f_MTCOd1
fix printAterm all print ${WI} "${time} ${a_CO_1} ${a_CO_2} ${a_CO_3}" file Aterm.dat title "#time a_CO_1 aCO_2 a_CO_3" fix printAterm all print ${WI} "${time} ${a_CO_1} ${a_CO_2} ${a_CO_3}" file ../DEM/post/Aterm.dat title "#time a_CO_1 aCO_2 a_CO_3"
fix printBterm all print ${WI} "${time} ${b_CO_1} ${b_CO_2} ${b_CO_3}" file Bterm.dat title "#time b_CO_1 b_CO_2 b_CO_3" fix printBterm all print ${WI} "${time} ${b_CO_1} ${b_CO_2} ${b_CO_3}" file ../DEM/post/Bterm.dat title "#time b_CO_1 b_CO_2 b_CO_3"
fix printMassTerm all print ${WI} "${time} ${mt_CO}" file MassTerm.dat title "#time mt_CO" fix printMassTerm all print ${WI} "${time} ${mt_CO}" file ../DEM/post/MassTerm.dat title "#time mt_CO"
# Print out fractional reduction for specific diameter ranges as well as total fractional reduction # Print out fractional reduction for specific diameter ranges as well as total fractional reduction
@ -161,7 +161,7 @@ variable dmdot_1 equal f_dmA_val[1]
variable dmdot_2 equal f_dmA_val[2] variable dmdot_2 equal f_dmA_val[2]
variable dmdot_3 equal f_dmA_val[3] variable dmdot_3 equal f_dmA_val[3]
fix printdmdot all print ${WI} "${time} ${dmdot_1} ${dmdot_2} ${dmdot_3}" file dmdot.dat title "#time dmdot_1 dmdot_2 dmdot_3" fix printdmdot all print ${WI} "${time} ${dmdot_1} ${dmdot_2} ${dmdot_3}" file ../DEM/post/dmdot.dat title "#time dmdot_1 dmdot_2 dmdot_3"
compute dmdot_H2 all reduce sum f_dmA_cfd6[1] f_dmA_cfd6[2] f_dmA_cfd6[3] compute dmdot_H2 all reduce sum f_dmA_cfd6[1] f_dmA_cfd6[2] f_dmA_cfd6[3]
fix dmA_valH2 all ave/time 1 1 1 c_dmdot_H2[1] c_dmdot_H2[2] c_dmdot_H2[3] fix dmA_valH2 all ave/time 1 1 1 c_dmdot_H2[1] c_dmdot_H2[2] c_dmdot_H2[3]
@ -169,7 +169,7 @@ variable dmdot_H2_1 equal f_dmA_valH2[1]
variable dmdot_H2_2 equal f_dmA_valH2[2] variable dmdot_H2_2 equal f_dmA_valH2[2]
variable dmdot_H2_3 equal f_dmA_valH2[3] variable dmdot_H2_3 equal f_dmA_valH2[3]
fix printdmdotH2 all print ${WI} "${time} ${dmdot_H2_1} ${dmdot_H2_2} ${dmdot_H2_3}" file dmdotH2.dat title "#time dmdot_1 dmdot_2 dmdot_3" fix printdmdotH2 all print ${WI} "${time} ${dmdot_H2_1} ${dmdot_H2_2} ${dmdot_H2_3}" file ../DEM/post/dmdotH2.dat title "#time dmdot_1 dmdot_2 dmdot_3"
compute fr_1 all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3] compute fr_1 all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3]
fix fr_d1 all ave/time 1 1 1 c_fr_1[1] c_fr_1[2] c_fr_1[3] fix fr_d1 all ave/time 1 1 1 c_fr_1[1] c_fr_1[2] c_fr_1[3]
@ -180,7 +180,7 @@ variable fr_d1_3 equal f_fr_d1[3]
# Calculate total fractional reduction to be written into the dump file for postProcessing/graphical representation # Calculate total fractional reduction to be written into the dump file for postProcessing/graphical representation
variable frOV_d1 equal 1/9*(f_fr_d1[3])+2/9*(f_fr_d1[2])+6/9*(f_fr_d1[1]) variable frOV_d1 equal 1/9*(f_fr_d1[3])+2/9*(f_fr_d1[2])+6/9*(f_fr_d1[1])
fix printfr1 all print ${WI} "${time} ${fr_d1_1} ${fr_d1_2} ${fr_d1_3} ${frOV_d1}" file fr_d1.dat title "#time fr_d1_1 fr_d1_2 fr_d1_3 fr_overall_d1" fix printfr1 all print ${WI} "${time} ${fr_d1_1} ${fr_d1_2} ${fr_d1_3} ${frOV_d1}" file ../DEM/post/fr_d1.dat title "#time fr_d1_1 fr_d1_2 fr_d1_3 fr_overall_d1"
############################################### ###############################################
## Check Layer Radii and Write them to files ### ## Check Layer Radii and Write them to files ###
@ -200,7 +200,7 @@ compute layerRad4 all reduce sum f_LayerRelRadii[4]
fix redRad4 all ave/time 1 1 1 c_layerRad4 fix redRad4 all ave/time 1 1 1 c_layerRad4
variable rr4 equal f_redRad4 variable rr4 equal f_redRad4
fix printRelRadii all print ${WI} "${time} ${rr1} ${rr2} ${rr3} ${rr4}" file relRadii.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4" fix printRelRadii all print ${WI} "${time} ${rr1} ${rr2} ${rr3} ${rr4}" file ../DEM/post/relRadii.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4"
############### ###############
# screen output # screen output
@ -208,7 +208,9 @@ compute rke all erotate/sphere
thermo_style custom step atoms ke c_rke vol thermo_style custom step atoms ke c_rke vol
thermo 10 thermo 10
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic no extra 0
dump dmp all custom 100 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz radius mass f_fracRed[1] f_fracRed[2] f_fracRed[3] dump dmp all custom 100 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz radius mass f_fracRed[1] f_fracRed[2] f_fracRed[3]
run 1 run 1

3
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/33CO3H2_Hematite/run.config
View File

@ -13,8 +13,7 @@
"solver" : "cfdemSolverRhoPimpleChem", "solver" : "cfdemSolverRhoPimpleChem",
"type" : "CFDEMcoupling/mpi", "type" : "CFDEMcoupling/mpi",
"nprocs" : 2, "nprocs" : 2,
"pre_scripts" : ["prerun.sh"], "pre_scripts" : ["prerun.sh"]
"post_scripts" : ["postrun.sh"]
} }
] ]
} }

32
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/controlDict
View File

@ -65,13 +65,41 @@ functions
type rhoReactionThermoMoleFractions; type rhoReactionThermoMoleFractions;
} }
probes1 probes
{ {
type probes; type probes;
functionObjectLibs ("libsampling.so"); functionObjectLibs ("libsampling.so");
#include "probesDict"; // Name of the directory for probe data
name probes;
// Locations to be probed.
probeLocations
(
(0.7 0.25 0.25)
(0.8 0.25 0.25)
(1.0 0.25 0.25)
);
fields
(
rho
p
T
Cpv
N2
CO2
CO
ModSpeciesMassField_N2
ModSpeciesMassField_CO2
ModSpeciesMassField_CO
X_CO
X_CO2
);
writeControl timeStep;
writeInterval 50;
} }

6
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/CFD/system/probesDict
View File

@ -39,9 +39,9 @@ writeInterval 50;
// Locations to be probed. // Locations to be probed.
probeLocations probeLocations
( (
(7.0 2.5 2.5) (0.7 0.25 0.25)
(8.0 2.5 2.5) (0.8 0.25 0.25)
(1.0 2.5 2.5) (1.0 0.25 0.25)
); );
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

8
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/DEM/in.liggghts_init
View File

@ -48,11 +48,13 @@ compute rke all erotate/sphere
thermo_style custom step atoms ke c_rke vol thermo_style custom step atoms ke c_rke vol
thermo 1000 thermo 1000
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic no extra 0
# insert the first particles so that dump is not empty # insert the first particles so that dump is not empty
run 1 run 1
dump dmp all custom 100 ../DEM/post/dump.liggghts_init id type x y z vx vy vz fx fy fz radius mass dump dmp all custom 100 ../DEM/post/dump.liggghts_init id type x y z vx vy vz fx fy fz radius mass
run 10 upto run 10 upto
write_restart ../DEM/post/restart/liggghts.restart
write_restart ../DEM/post/restart/liggghts.restart

25
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/DEM/in.liggghts_run
View File

@ -74,7 +74,7 @@ fix LayerRelRadii all property/atom relRadii vector yes no no 1.0 0.998 0.9
### define fix for mass layer - initial testing ### define fix for mass layer - initial testing
fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0. fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0.
fix LayerDennsities all property/global density_all vector 7870. 5740. 5170. 5240. fix LayerDensities all property/global density_all vector 7870. 5740. 5170. 5240.
## define fix for rho_eff and fracRed - initialize as zero ## define fix for rho_eff and fracRed - initialize as zero
fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0. fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0.
@ -89,14 +89,14 @@ variable m1 equal mass[1]
variable rp equal radius[1] variable rp equal radius[1]
variable rho1 equal mass[1]/((4/3)*PI*radius[1]*radius[1]*radius[1]) variable rho1 equal mass[1]/((4/3)*PI*radius[1]*radius[1]*radius[1])
fix printmass all print ${WI} "${time} ${m1} ${rho1} ${rp}" file mass_rho_rad.txt title "#time mass rho rad_par" fix printmass all print ${WI} "${time} ${m1} ${rho1} ${rp}" file ../DEM/post/mass_rho_rad.txt title "#time mass rho rad_par"
# compute kinetic energy of particles to see if they are moving changing # compute kinetic energy of particles to see if they are moving changing
compute KinEn all ke compute KinEn all ke
variable ke_tot equal c_KinEn variable ke_tot equal c_KinEn
# print total kinetic energy # print total kinetic energy
fix printCompute all print ${WI} "${time} ${ke_tot}" file printKE.txt title "#time ke_tot" fix printCompute all print ${WI} "${time} ${ke_tot}" file ../DEM/post/printKE.txt title "#time ke_tot"
compute Ea_CO all reduce sum f_Ea_CO[1] f_Ea_CO[2] f_Ea_CO[3] compute Ea_CO all reduce sum f_Ea_CO[1] f_Ea_CO[2] f_Ea_CO[3]
fix Ea all ave/time 1 1 1 c_Ea_CO[1] c_Ea_CO[2] c_Ea_CO[3] fix Ea all ave/time 1 1 1 c_Ea_CO[1] c_Ea_CO[2] c_Ea_CO[3]
@ -110,7 +110,7 @@ variable k01 equal f_k0[1]
variable k02 equal f_k0[2] variable k02 equal f_k0[2]
variable k03 equal f_k0[3] variable k03 equal f_k0[3]
fix printk0Ea all print ${WI} "${time} ${Ea1} ${Ea2} ${Ea3} ${k01} ${k02} ${k03}" file k0Ea.dat title "#time Ea1 Ea2 Ea3 k01 k02 k03" fix printk0Ea all print ${WI} "${time} ${Ea1} ${Ea2} ${Ea3} ${k01} ${k02} ${k03}" file ../DEM/post/k0Ea.dat title "#time Ea1 Ea2 Ea3 k01 k02 k03"
############### ###############
# Print out values affecting chemical reduction into specified folder for given time # Print out values affecting chemical reduction into specified folder for given time
@ -120,7 +120,7 @@ compute COdiff all reduce sum f_CO_diffCoeff
fix diffField_CO all ave/time 1 1 1 c_COdiff fix diffField_CO all ave/time 1 1 1 c_COdiff
variable CO_diffCo equal f_diffField_CO variable CO_diffCo equal f_diffField_CO
fix printDCoeff all print ${WI} "${time} ${CO_diffCo}" file DiffCoeff.dat title "#time CO_diffCoeff" fix printDCoeff all print ${WI} "${time} ${CO_diffCo}" file ../DEM/post/DiffCoeff.dat title "#time CO_diffCoeff"
############### ###############
# Specific Resistance terms depending on reacting gases # Specific Resistance terms depending on reacting gases
@ -141,11 +141,11 @@ compute MCOd1 all reduce sum f_Massterm_cfd5
fix MTCOd1 all ave/time 10 1 10 c_MCOd1 fix MTCOd1 all ave/time 10 1 10 c_MCOd1
variable mt_CO equal f_MTCOd1 variable mt_CO equal f_MTCOd1
fix printAterm all print ${WI} "${time} ${a_CO_1} ${a_CO_2} ${a_CO_3}" file Aterm.dat title "#time a_CO_1 aCO_2 a_CO_3" fix printAterm all print ${WI} "${time} ${a_CO_1} ${a_CO_2} ${a_CO_3}" file ../DEM/post/Aterm.dat title "#time a_CO_1 aCO_2 a_CO_3"
fix printBterm all print ${WI} "${time} ${b_CO_1} ${b_CO_2} ${b_CO_3}" file Bterm.dat title "#time b_CO_1 b_CO_2 b_CO_3" fix printBterm all print ${WI} "${time} ${b_CO_1} ${b_CO_2} ${b_CO_3}" file ../DEM/post/Bterm.dat title "#time b_CO_1 b_CO_2 b_CO_3"
fix printMassTerm all print ${WI} "${time} ${mt_CO}" file MassTerm.dat title "#time mt_CO" fix printMassTerm all print ${WI} "${time} ${mt_CO}" file ../DEM/post/MassTerm.dat title "#time mt_CO"
# Print out fractional reduction for specific diameter ranges as well as total fractional reduction # Print out fractional reduction for specific diameter ranges as well as total fractional reduction
@ -157,7 +157,7 @@ variable dmdot_1 equal f_dmA_val[1]
variable dmdot_2 equal f_dmA_val[2] variable dmdot_2 equal f_dmA_val[2]
variable dmdot_3 equal f_dmA_val[3] variable dmdot_3 equal f_dmA_val[3]
fix printdmdot all print ${WI} "${time} ${dmdot_1} ${dmdot_2} ${dmdot_3}" file dmdot.dat title "#time dmdot_1 dmdot_2 dmdot_3" fix printdmdot all print ${WI} "${time} ${dmdot_1} ${dmdot_2} ${dmdot_3}" file ../DEM/post/dmdot.dat title "#time dmdot_1 dmdot_2 dmdot_3"
compute fr_1 all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3] compute fr_1 all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3]
fix fr_d1 all ave/time 1 1 1 c_fr_1[1] c_fr_1[2] c_fr_1[3] fix fr_d1 all ave/time 1 1 1 c_fr_1[1] c_fr_1[2] c_fr_1[3]
@ -168,7 +168,7 @@ variable fr_d1_3 equal f_fr_d1[3]
# Calculate total fractional reduction to be written into the dump file for postProcessing/graphical representation # Calculate total fractional reduction to be written into the dump file for postProcessing/graphical representation
variable frOV_d1 equal 1/9*(f_fr_d1[3])+2/9*(f_fr_d1[2])+6/9*(f_fr_d1[1]) variable frOV_d1 equal 1/9*(f_fr_d1[3])+2/9*(f_fr_d1[2])+6/9*(f_fr_d1[1])
fix printfr1 all print ${WI} "${time} ${fr_d1_1} ${fr_d1_2} ${fr_d1_3} ${frOV_d1}" file fr_d1.dat title "#time fr_d1_1 fr_d1_2 fr_d1_3 fr_overall_d1" fix printfr1 all print ${WI} "${time} ${fr_d1_1} ${fr_d1_2} ${fr_d1_3} ${frOV_d1}" file ../DEM/post/fr_d1.dat title "#time fr_d1_1 fr_d1_2 fr_d1_3 fr_overall_d1"
############################################### ###############################################
## Check Layer Radii and Write them to files ### ## Check Layer Radii and Write them to files ###
@ -188,7 +188,7 @@ compute layerRad4 all reduce sum f_LayerRelRadii[4]
fix redRad4 all ave/time 1 1 1 c_layerRad4 fix redRad4 all ave/time 1 1 1 c_layerRad4
variable rr4 equal f_redRad4 variable rr4 equal f_redRad4
fix printRelRadii all print ${WI} "${time} ${rr1} ${rr2} ${rr3} ${rr4}" file relRadii.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4" fix printRelRadii all print ${WI} "${time} ${rr1} ${rr2} ${rr3} ${rr4}" file ../DEM/post/relRadii.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4"
############### ###############
# screen output # screen output
@ -196,8 +196,9 @@ compute rke all erotate/sphere
thermo_style custom step atoms ke c_rke vol thermo_style custom step atoms ke c_rke vol
thermo 10 thermo 10
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic no extra 0
dump dmp all custom 100 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz radius mass f_fracRed[1] f_fracRed[2] f_fracRed[3] dump dmp all custom 100 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz radius mass f_fracRed[1] f_fracRed[2] f_fracRed[3]
run 1 run 1

3
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/GOD0k1_Hematite/run.config
View File

@ -13,8 +13,7 @@
"solver" : "cfdemSolverRhoPimpleChem", "solver" : "cfdemSolverRhoPimpleChem",
"type" : "CFDEMcoupling/mpi", "type" : "CFDEMcoupling/mpi",
"nprocs" : 2, "nprocs" : 2,
"pre_scripts" : ["prerun.sh"], "pre_scripts" : ["prerun.sh"]
"post_scripts" : ["postrun.sh"]
} }
] ]
} }

32
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/system/controlDict
View File

@ -65,13 +65,41 @@ functions
type rhoReactionThermoMoleFractions; type rhoReactionThermoMoleFractions;
} }
probes1 probes
{ {
type probes; type probes;
functionObjectLibs ("libsampling.so"); functionObjectLibs ("libsampling.so");
#include "probesDict"; // Name of the directory for probe data
name probes;
// Locations to be probed.
probeLocations
(
(0.7 0.25 0.25)
(0.8 0.25 0.25)
(1.0 0.25 0.25)
);
fields
(
rho
p
T
Cpv
N2
CO2
CO
ModSpeciesMassField_N2
ModSpeciesMassField_CO2
ModSpeciesMassField_CO
X_CO
X_CO2
);
writeControl timeStep;
writeInterval 50;
} }

6
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/CFD/system/probesDict
View File

@ -39,9 +39,9 @@ writeInterval 50;
// Locations to be probed. // Locations to be probed.
probeLocations probeLocations
( (
(7.0 2.5 2.5) (0.7 0.25 0.25)
(8.0 2.5 2.5) (0.8 0.25 0.25)
(1.0 2.5 2.5) (1.0 0.25 0.25)
); );
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

5
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/DEM/in.liggghts_init
View File

@ -48,7 +48,7 @@ compute rke all erotate/sphere
thermo_style custom step atoms ke c_rke vol thermo_style custom step atoms ke c_rke vol
thermo 1000 thermo 1000
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic no extra 0
# insert the first particles so that dump is not empty # insert the first particles so that dump is not empty
run 1 run 1
@ -56,4 +56,5 @@ dump dmp all custom 100 ../DEM/post/dump.liggghts_init id type x y z vx vy vz
run 10 upto run 10 upto
write_restart ../DEM/post/restart/liggghts.restart write_restart ../DEM/post/restart/liggghts.restart

25
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/DEM/in.liggghts_run
View File

@ -74,7 +74,7 @@ fix LayerRelRadii all property/atom relRadii vector yes no no 1.0 0.998 0.9
### define fix for mass layer - initial testing ### define fix for mass layer - initial testing
fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0. fix LayerMasses all property/atom massLayer vector yes no no 0. 0. 0. 0.
fix LayerDennsities all property/global density_all vector 7870. 5740. 5170. 5240. fix LayerDensities all property/global density_all vector 7870. 5740. 5170. 5240.
## define fix for rho_eff and fracRed - initialize as zero ## define fix for rho_eff and fracRed - initialize as zero
fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0. fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0.
@ -89,14 +89,14 @@ variable m1 equal mass[1]
variable rp equal radius[1] variable rp equal radius[1]
variable rho1 equal mass[1]/((4/3)*PI*radius[1]*radius[1]*radius[1]) variable rho1 equal mass[1]/((4/3)*PI*radius[1]*radius[1]*radius[1])
fix printmass all print ${WI} "${time} ${m1} ${rho1} ${rp}" file mass_rho_rad.txt title "#time mass rho rad_par" fix printmass all print ${WI} "${time} ${m1} ${rho1} ${rp}" file ../DEM/post/mass_rho_rad.txt title "#time mass rho rad_par"
# compute kinetic energy of particles to see if they are moving changing # compute kinetic energy of particles to see if they are moving changing
compute KinEn all ke compute KinEn all ke
variable ke_tot equal c_KinEn variable ke_tot equal c_KinEn
# print total kinetic energy # print total kinetic energy
fix printCompute all print ${WI} "${time} ${ke_tot}" file printKE.txt title "#time ke_tot" fix printCompute all print ${WI} "${time} ${ke_tot}" file ../DEM/post/printKE.txt title "#time ke_tot"
compute Ea_CO all reduce sum f_Ea_CO[1] f_Ea_CO[2] f_Ea_CO[3] compute Ea_CO all reduce sum f_Ea_CO[1] f_Ea_CO[2] f_Ea_CO[3]
fix Ea all ave/time 1 1 1 c_Ea_CO[1] c_Ea_CO[2] c_Ea_CO[3] fix Ea all ave/time 1 1 1 c_Ea_CO[1] c_Ea_CO[2] c_Ea_CO[3]
@ -110,7 +110,7 @@ variable k01 equal f_k0[1]
variable k02 equal f_k0[2] variable k02 equal f_k0[2]
variable k03 equal f_k0[3] variable k03 equal f_k0[3]
fix printk0Ea all print ${WI} "${time} ${Ea1} ${Ea2} ${Ea3} ${k01} ${k02} ${k03}" file k0Ea.dat title "#time Ea1 Ea2 Ea3 k01 k02 k03" fix printk0Ea all print ${WI} "${time} ${Ea1} ${Ea2} ${Ea3} ${k01} ${k02} ${k03}" file ../DEM/post/k0Ea.dat title "#time Ea1 Ea2 Ea3 k01 k02 k03"
############### ###############
# Print out values affecting chemical reduction into specified folder for given time # Print out values affecting chemical reduction into specified folder for given time
@ -120,7 +120,7 @@ compute COdiff all reduce sum f_CO_diffCoeff
fix diffField_CO all ave/time 1 1 1 c_COdiff fix diffField_CO all ave/time 1 1 1 c_COdiff
variable CO_diffCo equal f_diffField_CO variable CO_diffCo equal f_diffField_CO
fix printDCoeff all print ${WI} "${time} ${CO_diffCo}" file DiffCoeff.dat title "#time CO_diffCoeff" fix printDCoeff all print ${WI} "${time} ${CO_diffCo}" file ../DEM/post/DiffCoeff.dat title "#time CO_diffCoeff"
############### ###############
# Specific Resistance terms depending on reacting gases # Specific Resistance terms depending on reacting gases
@ -141,11 +141,11 @@ compute MCOd1 all reduce sum f_Massterm_cfd5
fix MTCOd1 all ave/time 10 1 10 c_MCOd1 fix MTCOd1 all ave/time 10 1 10 c_MCOd1
variable mt_CO equal f_MTCOd1 variable mt_CO equal f_MTCOd1
fix printAterm all print ${WI} "${time} ${a_CO_1} ${a_CO_2} ${a_CO_3}" file Aterm.dat title "#time a_CO_1 aCO_2 a_CO_3" fix printAterm all print ${WI} "${time} ${a_CO_1} ${a_CO_2} ${a_CO_3}" file ../DEM/post/Aterm.dat title "#time a_CO_1 aCO_2 a_CO_3"
fix printBterm all print ${WI} "${time} ${b_CO_1} ${b_CO_2} ${b_CO_3}" file Bterm.dat title "#time b_CO_1 b_CO_2 b_CO_3" fix printBterm all print ${WI} "${time} ${b_CO_1} ${b_CO_2} ${b_CO_3}" file ../DEM/post/Bterm.dat title "#time b_CO_1 b_CO_2 b_CO_3"
fix printMassTerm all print ${WI} "${time} ${mt_CO}" file MassTerm.dat title "#time mt_CO" fix printMassTerm all print ${WI} "${time} ${mt_CO}" file ../DEM/post/MassTerm.dat title "#time mt_CO"
# Print out fractional reduction for specific diameter ranges as well as total fractional reduction # Print out fractional reduction for specific diameter ranges as well as total fractional reduction
@ -157,7 +157,7 @@ variable dmdot_1 equal f_dmA_val[1]
variable dmdot_2 equal f_dmA_val[2] variable dmdot_2 equal f_dmA_val[2]
variable dmdot_3 equal f_dmA_val[3] variable dmdot_3 equal f_dmA_val[3]
fix printdmdot all print ${WI} "${time} ${dmdot_1} ${dmdot_2} ${dmdot_3}" file dmdot.dat title "#time dmdot_1 dmdot_2 dmdot_3" fix printdmdot all print ${WI} "${time} ${dmdot_1} ${dmdot_2} ${dmdot_3}" file ../DEM/post/dmdot.dat title "#time dmdot_1 dmdot_2 dmdot_3"
compute fr_1 all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3] compute fr_1 all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3]
fix fr_d1 all ave/time 1 1 1 c_fr_1[1] c_fr_1[2] c_fr_1[3] fix fr_d1 all ave/time 1 1 1 c_fr_1[1] c_fr_1[2] c_fr_1[3]
@ -168,7 +168,7 @@ variable fr_d1_3 equal f_fr_d1[3]
# Calculate total fractional reduction to be written into the dump file for postProcessing/graphical representation # Calculate total fractional reduction to be written into the dump file for postProcessing/graphical representation
variable frOV_d1 equal 1/9*(f_fr_d1[3])+2/9*(f_fr_d1[2])+6/9*(f_fr_d1[1]) variable frOV_d1 equal 1/9*(f_fr_d1[3])+2/9*(f_fr_d1[2])+6/9*(f_fr_d1[1])
fix printfr1 all print ${WI} "${time} ${fr_d1_1} ${fr_d1_2} ${fr_d1_3} ${frOV_d1}" file fr_d1.dat title "#time fr_d1_1 fr_d1_2 fr_d1_3 fr_overall_d1" fix printfr1 all print ${WI} "${time} ${fr_d1_1} ${fr_d1_2} ${fr_d1_3} ${frOV_d1}" file ../DEM/post/fr_d1.dat title "#time fr_d1_1 fr_d1_2 fr_d1_3 fr_overall_d1"
############################################### ###############################################
## Check Layer Radii and Write them to files ### ## Check Layer Radii and Write them to files ###
@ -188,7 +188,7 @@ compute layerRad4 all reduce sum f_LayerRelRadii[4]
fix redRad4 all ave/time 1 1 1 c_layerRad4 fix redRad4 all ave/time 1 1 1 c_layerRad4
variable rr4 equal f_redRad4 variable rr4 equal f_redRad4
fix printRelRadii all print ${WI} "${time} ${rr1} ${rr2} ${rr3} ${rr4}" file relRadii.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4" fix printRelRadii all print ${WI} "${time} ${rr1} ${rr2} ${rr3} ${rr4}" file ../DEM/post/relRadii.dat title "#time relRad_1 relRad_2 relRad_3 relRad_4"
############### ###############
# screen output # screen output
@ -196,8 +196,9 @@ compute rke all erotate/sphere
thermo_style custom step atoms ke c_rke vol thermo_style custom step atoms ke c_rke vol
thermo 10 thermo 10
thermo_modify lost ignore norm no thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic no extra 0
dump dmp all custom 100 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz radius mass f_fracRed[1] f_fracRed[2] f_fracRed[3] dump dmp all custom 100 ../DEM/post/dump*.liggghts_run id type x y z vx vy vz fx fy fz radius mass f_fracRed[1] f_fracRed[2] f_fracRed[3]
run 1 run 1

3
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/ISO4695/run.config
View File

@ -13,8 +13,7 @@
"solver" : "cfdemSolverRhoPimpleChem", "solver" : "cfdemSolverRhoPimpleChem",
"type" : "CFDEMcoupling/mpi", "type" : "CFDEMcoupling/mpi",
"nprocs" : 2, "nprocs" : 2,
"pre_scripts" : ["prerun.sh"], "pre_scripts" : ["prerun.sh"]
"post_scripts" : ["postrun.sh"]
} }
] ]
} }