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ATC version 2.0, date: Aug21

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10638 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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rjones
2013-08-21 23:06:07 +00:00
parent 0f69054d68
commit d77ab2f96a
161 changed files with 3811 additions and 2548 deletions
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13
lib/atc/Thermostat.cpp
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@ -40,17 +40,17 @@ namespace ATC {
argIndex++;
// thermostat type
/*! \page man_control_thermal fix_modify AtC control thermal
/*! \page man_control_thermal fix_modify AtC control thermal
\section syntax
fix_modify AtC control thermal <control_type> <optional args>\n
fix_modify AtC control thermal <control_type> <optional_args>
- control_type (string) = none | rescale | hoover | flux\n
fix_modify AtC control thermal rescale <frequency>\n
fix_modify AtC control thermal rescale <frequency> \n
- frequency (int) = time step frequency for applying velocity rescaling \n
fix_modify AtC control thermal hoover \n
fix_modify AtC control thermal flux <boundary_integration_type> <face_set_id(optional)>\n
fix_modify AtC control thermal flux <boundary_integration_type(optional)> <face_set_id(optional)>\n
- boundary_integration_type (string) = faceset | interpolate\n
- face_set_id (string), optional = id of boundary face set, if not specified
(or not possible when the atomic domain does not line up with
@ -60,7 +60,8 @@ namespace ATC {
<TT> fix_modify AtC control thermal none </TT> \n
<TT> fix_modify AtC control thermal rescale 10 </TT> \n
<TT> fix_modify AtC control thermal hoover </TT> \n
<TT> fix_modify AtC control thermal flux bndy_faces </TT> \n
<TT> fix_modify AtC control thermal flux </TT> \n
<TT> fix_modify AtC control thermal flux faceset bndy_faces </TT> \n
\section description
Sets the energy exchange mechansim from the finite elements to the atoms, managed through a control algorithm. Rescale computes a scale factor for each atom to match the finite element temperature. Hoover is a Gaussian least-constraint isokinetic thermostat enforces that the nodal restricted atomic temperature matches the finite element temperature. Flux is a similar mode, but rather adds energy to the atoms based on conservation of energy. Hoover and flux allows the prescription of sources or fixed temperatures on the atoms.
\section restrictions
@ -112,7 +113,7 @@ namespace ATC {
// set parameters for numerical matrix solutions unique to this thermostat
/*! \page man_control_thermal_correction_max_iterations fix_modify AtC control thermal correction_max_iterations
\section syntax
fix_modify AtC control thermal correction_max_iterations <value>\n
fix_modify AtC control thermal correction_max_iterations <max_iterations>
- max_iterations (int) = maximum number of iterations that will be used by iterative matrix solvers\n
\section examples