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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3189 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2009-09-28 19:50:12 +00:00
parent e1cfdf366c
commit db704a3ad7
3 changed files with 27 additions and 13 deletions
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21
doc/fix_atc.html
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@ -35,8 +35,13 @@ fix AtC atc_atoms atc transfer hardy
<P><B>Description:</B> <P><B>Description:</B>
</P> </P>
<P>This fix creates a coupled finite element (FE) and molecular dynamics <P>This fix creates a coupled finite element (FE) and molecular dynamics
(MD) simulation and/or an on-the-fly estimation of continuum fields. (MD) simulation and/or an on-the-fly estimation of continuum fields,
Interscale operators are defined that construct continuum fields from where a FE mesh is specified and overlaps the particles, something
like this:
</P>
<CENTER><IMG SRC = "JPG/atc_nanotube.jpg">
</CENTER>
<P>Interscale operators are defined that construct continuum fields from
atomic data. Coupled simulations use FE projection approximated on a atomic data. Coupled simulations use FE projection approximated on a
discrete field. Currently, coupling is restricted to thermal physics. discrete field. Currently, coupling is restricted to thermal physics.
The Hardy module can use either FE projection or integration Kernels The Hardy module can use either FE projection or integration Kernels
@ -47,12 +52,14 @@ be made based on the FE field. For example, a Gaussian isokinetic
thermostat can apply heat sources to the atoms that varies in space on thermostat can apply heat sources to the atoms that varies in space on
the same scale as the FE element size. Meshes are not created the same scale as the FE element size. Meshes are not created
automatically and must be specified on LAMMPS regions with prescribed automatically and must be specified on LAMMPS regions with prescribed
element sizes. Note that mesh computations and storage run in serial element sizes.
(not parallelized) so performance will degrade when large element
counts are used.
</P> </P>
<P>Note that coupling and post-processing can be combined in the same <P>Coupling and post-processing can be combined in the same simulations
simulations using separate fix atc commands. using separate fix atc commands.
</P>
<P>Note that mesh computations and storage run in serial (not
parallelized) so performance will degrade when large element counts
are used.
</P> </P>
<P>For detailed exposition of the theory and algorithms implemented in <P>For detailed exposition of the theory and algorithms implemented in
this fix, please see the papers <A HREF = "#Wagner">here</A> and <A HREF = "#Zimmerman">here</A>. this fix, please see the papers <A HREF = "#Wagner">here</A> and <A HREF = "#Zimmerman">here</A>.

19
doc/fix_atc.txt
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@ -28,7 +28,12 @@ fix AtC atc_atoms atc transfer hardy :pre
[Description:] [Description:]
This fix creates a coupled finite element (FE) and molecular dynamics This fix creates a coupled finite element (FE) and molecular dynamics
(MD) simulation and/or an on-the-fly estimation of continuum fields. (MD) simulation and/or an on-the-fly estimation of continuum fields,
where a FE mesh is specified and overlaps the particles, something
like this:
:c,image(JPG/atc_nanotube.jpg)
Interscale operators are defined that construct continuum fields from Interscale operators are defined that construct continuum fields from
atomic data. Coupled simulations use FE projection approximated on a atomic data. Coupled simulations use FE projection approximated on a
discrete field. Currently, coupling is restricted to thermal physics. discrete field. Currently, coupling is restricted to thermal physics.
@ -40,12 +45,14 @@ be made based on the FE field. For example, a Gaussian isokinetic
thermostat can apply heat sources to the atoms that varies in space on thermostat can apply heat sources to the atoms that varies in space on
the same scale as the FE element size. Meshes are not created the same scale as the FE element size. Meshes are not created
automatically and must be specified on LAMMPS regions with prescribed automatically and must be specified on LAMMPS regions with prescribed
element sizes. Note that mesh computations and storage run in serial element sizes.
(not parallelized) so performance will degrade when large element
counts are used.
Note that coupling and post-processing can be combined in the same Coupling and post-processing can be combined in the same simulations
simulations using separate fix atc commands. using separate fix atc commands.
Note that mesh computations and storage run in serial (not
parallelized) so performance will degrade when large element counts
are used.
For detailed exposition of the theory and algorithms implemented in For detailed exposition of the theory and algorithms implemented in
this fix, please see the papers "here"_#Wagner and "here"_#Zimmerman. this fix, please see the papers "here"_#Wagner and "here"_#Zimmerman.