ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Including info on cauchy_born examples.

Browse Source 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10642 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
jzimmer
2013-08-22 00:22:23 +00:00
parent 3efd8133da
commit 2b9951bf56
1 changed files with 19 additions and 11 deletions
Download Patch File Download Diff File Expand all files Collapse all files

30
examples/USER/atc/README
View File

@ -15,17 +15,25 @@ example).
cauchy_born:
input files:
in.cb_biaxial
in.cb_shear
in.cb_unistrain_XXX
in.cb_volumetric
in.flying_cube
in.ftcb_constV
in.read_xref
Ar_CauchyBornXXX.mat
Au_CauchyBornXXX.mat
Au_eamXXX.mat
Cu_CauchyBorn.mat
in.cb_biaxial - Computes Hardy and Cauchy-Born metrics of energy density and stress for an lj/cut Ar system subjected to biaxial deformation equivalent to shearing
in.cb_shear - Computes Hardy and Cauchy-Born metrics of energy density and stress for an lj/cut Ar system subjected to shear deformation
in.cb_unistrain - Computes Hardy and Cauchy-Born metrics of energy density and stress for an lj/cut Ar system subjected to uniaxial strain deformation
in.cb_unistrain - Computes Hardy and Cauchy-Born metrics of energy density and stress for an lj/cut Ar system subjected to uniaxial strain deformation
in.cb_unistrain_eam - Computes Hardy and Cauchy-Born metrics of energy density and stress for an EAM Cu system subjected to uniaxial strain deformation
in.cb_unistrain_eam_linear - Computes Hardy and Cauchy-Born metrics of energy density and stress for an EAM Au system subjected to uniaxial strain deformation; Compares non-linear Cauchy-Born expressions with linearized versions
in.cb_volumetric - Computes Hardy and Cauchy-Born metrics of energy density and stress for an lj/cut Ar system subjected to volumetric stretching
in.flying_cube - Computes Hardy fields for a small block of LJ material undergoing translation in the x-direction through the periodic boundary
in.ftcb_constV - Computes Hardy and Cauchy-Born metrics of energy density and stress for an lj/cut Ar system undergoing dynamics at a finite temperature.
in.read_xref - Test for reading an atomic reference configuration
material files:
Ar_CauchyBorn.mat - Parameters used for constructing a Cauchy-Born equivalent model of a lj/cut Ar material
Ar_CauchyBorn_linear.mat - Parameters used for constructing a linearized Cauchy-Born equivalent model of a lj/cut Ar material
Au_CauchyBorn.mat - Parameters used for constructing a Cauchy-Born equivalent model of a lj/smooth/linear Au material
Au_CauchyBorn.mat - Parameters used for constructing a linearized Cauchy-Born equivalent model of a lj/smooth/linear Au material
Au_eam.mat - Parameters used for constructing a Cauchy-Born equivalent model of an EAM Au material
Au_eam_linear.mat - Parameters used for constructing a linearized Cauchy-Born equivalent model of an EAM Au material
Cu_CauchyBorn.mat - Parameters used for constructing a Cauchy-Born equivalent model of an EAM Cu material
output files:
XXX.screen - Screen/console output generated by running in.XXX