Specifies different methods for computing fluxes between between the MD and FE integration regions. Faceset defines a faceset separating the MD and FE regions and uses finite element face quadrature to compute the flux. Interpolate uses a reconstruction scheme to approximate the flux, which is more robust but less accurate if the MD/FE boundary does correspond to a faceset. No boundary results in no fluxes between the systems being computed.
\section restrictions
If faceset is used, all the AtC non-boundary atoms must lie within and completely fill the domain enclosed by the faceset.
\section related
see \man_boundary_faceset for how to specify the faceset name.
- <on|off> = switch to activiate/deactiviate the intial setting of FE intrinsic field to match the projected MD field
\section examples
<TT> fix_modify atc consistent_fe_initialization on </TT>
\section description
Determines whether AtC initializes FE intrinsic fields (e.g., temperature) to match the projected MD values. This is particularly useful for fully overlapping simulations.
\section restrictions
Can be used with: thermal, two_temperature.
Cannot be used with time filtering on. Does not include boundary nodes.
- <fe | md_fe> = activiate/deactiviate using the FE mass matrix in the MD region
\section examples
<TT> fix_modify atc mass_matrix fe </TT>
\section description
Determines whether AtC uses the FE mass matrix based on Gaussian quadrature or based on atomic quadrature in the MD region. This is useful for fully overlapping simulations to improve efficiency.
\section restrictions
Should not be used unless the FE region is contained within the MD region, otherwise the method will be unstable and inaccurate
\section related
\section default
Default is off
*/
elseif(strcmp(arg[argIdx],"mass_matrix")==0){
argIdx++;
if(strcmp(arg[argIdx],"fe")==0){
useFeMdMassMatrix_=true;
match=true;
}
else{
useFeMdMassMatrix_=false;
match=true;
}
if(match){
needReset_=true;
}
}
/*! \page man_material fix_modify AtC material
\section syntax
fix_modify AtC material [elementset_name] [material_id] \n
\section examples
<TT> fix_modify AtC material gap_region 2</TT>
\section description
Sets the material model in elementset_name to be of type material_id.
\section restrictions
The element set must already be created and the material must be specified in the material file given the the atc fix on construction
\section related
\section default
All elements default to the first material in the material file.
// initialized_ is set to true by derived class initialize()
// STEP 6 - data initialization continued: set initial conditions
if(!initialized_){
// Apply integration masking and new ICs
// initialize schedule derivatives
try{
set_initial_conditions();
}
catch(ATC::ATC_Error&atcError){
if(!useRestart_)
throw;
}
}
// initialize and fix computational geometry, this can be changed in the future for Eulerian calculations that fill and empty elements which is why it is outside a !initialized_ guard