From 7b30c20b665831047731f505e086dc0a87fa3140 Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 4 Sep 2015 23:17:02 +0000
Subject: [PATCH] Addings xy, xz, and yz strains for axial strain

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13999 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 examples/ELASTIC/displace.mod         |  16 ++-
 examples/ELASTIC/displace_restart.mod | 134 ---------------------
 examples/ELASTIC/displace_reverse.mod | 162 --------------------------
 3 files changed, 12 insertions(+), 300 deletions(-)
 delete mode 100644 examples/ELASTIC/displace_restart.mod
 delete mode 100644 examples/ELASTIC/displace_reverse.mod

diff --git a/examples/ELASTIC/displace.mod b/examples/ELASTIC/displace.mod
index f66f2a0c5f..9664fa8d0d 100644
--- a/examples/ELASTIC/displace.mod
+++ b/examples/ELASTIC/displace.mod
@@ -19,16 +19,20 @@ if "${dir} == 6" then &
 # Reset box and simulation parameters
 
 clear
+box tilt large
 read_restart restart.equil
 include potential.mod
 
 # Negative deformation
 
 variable delta equal -${up}*${len0}
+variable deltaxy equal -${up}*xy
+variable deltaxz equal -${up}*xz
+variable deltayz equal -${up}*yz
 if "${dir} == 1" then &
-   "change_box all x delta 0 ${delta} remap units box"
+   "change_box all x delta 0 ${delta} xy delta ${deltaxy} xz delta ${deltaxz} remap units box"
 if "${dir} == 2" then &
-   "change_box all y delta 0 ${delta} remap units box"
+   "change_box all y delta 0 ${delta} yz delta ${deltayz} remap units box"
 if "${dir} == 3" then &
    "change_box all z delta 0 ${delta} remap units box"
 if "${dir} == 4" then &
@@ -69,16 +73,20 @@ variable C6neg equal ${d6}
 # Reset box and simulation parameters
 
 clear
+box tilt large
 read_restart restart.equil
 include potential.mod
 
 # Positive deformation
 
 variable delta equal ${up}*${len0}
+variable deltaxy equal ${up}*xy
+variable deltaxz equal ${up}*xz
+variable deltayz equal ${up}*yz
 if "${dir} == 1" then &
-   "change_box all x delta 0 ${delta} remap units box"
+   "change_box all x delta 0 ${delta} xy delta ${deltaxy} xz delta ${deltaxz} remap units box"
 if "${dir} == 2" then &
-   "change_box all y delta 0 ${delta} remap units box"
+   "change_box all y delta 0 ${delta} yz delta ${deltayz} remap units box"
 if "${dir} == 3" then &
    "change_box all z delta 0 ${delta} remap units box"
 if "${dir} == 4" then &
diff --git a/examples/ELASTIC/displace_restart.mod b/examples/ELASTIC/displace_restart.mod
deleted file mode 100644
index f66f2a0c5f..0000000000
--- a/examples/ELASTIC/displace_restart.mod
+++ /dev/null
@@ -1,134 +0,0 @@
-# NOTE: This script should not need to be
-# modified. See in.elastic for more info.
-#
-# Find which reference length to use
-
-if "${dir} == 1" then &
-   "variable len0 equal ${lx0}" 
-if "${dir} == 2" then &
-   "variable len0 equal ${ly0}" 
-if "${dir} == 3" then &
-   "variable len0 equal ${lz0}" 
-if "${dir} == 4" then &
-   "variable len0 equal ${lz0}" 
-if "${dir} == 5" then &
-   "variable len0 equal ${lz0}" 
-if "${dir} == 6" then &
-   "variable len0 equal ${ly0}" 
-
-# Reset box and simulation parameters
-
-clear
-read_restart restart.equil
-include potential.mod
-
-# Negative deformation
-
-variable delta equal -${up}*${len0}
-if "${dir} == 1" then &
-   "change_box all x delta 0 ${delta} remap units box"
-if "${dir} == 2" then &
-   "change_box all y delta 0 ${delta} remap units box"
-if "${dir} == 3" then &
-   "change_box all z delta 0 ${delta} remap units box"
-if "${dir} == 4" then &
-   "change_box all yz delta ${delta} remap units box"
-if "${dir} == 5" then &
-   "change_box all xz delta ${delta} remap units box"
-if "${dir} == 6" then &
-   "change_box all xy delta ${delta} remap units box"
-
-# Relax atoms positions
-
-minimize ${etol} ${ftol} ${maxiter} ${maxeval}
-
-# Obtain new stress tensor
- 
-variable tmp equal pxx
-variable pxx1 equal ${tmp}
-variable tmp equal pyy
-variable pyy1 equal ${tmp}
-variable tmp equal pzz
-variable pzz1 equal ${tmp}
-variable tmp equal pxy
-variable pxy1 equal ${tmp}
-variable tmp equal pxz
-variable pxz1 equal ${tmp}
-variable tmp equal pyz
-variable pyz1 equal ${tmp}
-
-# Compute elastic constant from pressure tensor
-
-variable C1neg equal ${d1}
-variable C2neg equal ${d2}
-variable C3neg equal ${d3}
-variable C4neg equal ${d4}
-variable C5neg equal ${d5}
-variable C6neg equal ${d6}
-
-# Reset box and simulation parameters
-
-clear
-read_restart restart.equil
-include potential.mod
-
-# Positive deformation
-
-variable delta equal ${up}*${len0}
-if "${dir} == 1" then &
-   "change_box all x delta 0 ${delta} remap units box"
-if "${dir} == 2" then &
-   "change_box all y delta 0 ${delta} remap units box"
-if "${dir} == 3" then &
-   "change_box all z delta 0 ${delta} remap units box"
-if "${dir} == 4" then &
-   "change_box all yz delta ${delta} remap units box"
-if "${dir} == 5" then &
-   "change_box all xz delta ${delta} remap units box"
-if "${dir} == 6" then &
-   "change_box all xy delta ${delta} remap units box"
-
-# Relax atoms positions
-
-minimize ${etol} ${ftol} ${maxiter} ${maxeval}
-
-# Obtain new stress tensor
- 
-variable tmp equal pe
-variable e1 equal ${tmp}
-variable tmp equal press
-variable p1 equal ${tmp}
-variable tmp equal pxx
-variable pxx1 equal ${tmp}
-variable tmp equal pyy
-variable pyy1 equal ${tmp}
-variable tmp equal pzz
-variable pzz1 equal ${tmp}
-variable tmp equal pxy
-variable pxy1 equal ${tmp}
-variable tmp equal pxz
-variable pxz1 equal ${tmp}
-variable tmp equal pyz
-variable pyz1 equal ${tmp}
-
-# Compute elastic constant from pressure tensor
-
-variable C1pos equal ${d1}
-variable C2pos equal ${d2}
-variable C3pos equal ${d3}
-variable C4pos equal ${d4}
-variable C5pos equal ${d5}
-variable C6pos equal ${d6}
-
-# Combine positive and negative 
-
-variable C1${dir} equal 0.5*(${C1neg}+${C1pos})
-variable C2${dir} equal 0.5*(${C2neg}+${C2pos})
-variable C3${dir} equal 0.5*(${C3neg}+${C3pos})
-variable C4${dir} equal 0.5*(${C4neg}+${C4pos})
-variable C5${dir} equal 0.5*(${C5neg}+${C5pos})
-variable C6${dir} equal 0.5*(${C6neg}+${C6pos})
-
-# Delete dir to make sure it is not reused
-
-variable dir delete
diff --git a/examples/ELASTIC/displace_reverse.mod b/examples/ELASTIC/displace_reverse.mod
deleted file mode 100644
index 7f3a6a1df9..0000000000
--- a/examples/ELASTIC/displace_reverse.mod
+++ /dev/null
@@ -1,162 +0,0 @@
-# NOTE: This script should not need to be
-# modified. See in.elastic for more info.
-#
-
-# Find which reference length to use
-
-if "${dir} == 1" then &
-   "variable len0 equal ${lx0}" 
-if "${dir} == 2" then &
-   "variable len0 equal ${ly0}" 
-if "${dir} == 3" then &
-   "variable len0 equal ${lz0}" 
-if "${dir} == 4" then &
-   "variable len0 equal ${lz0}" 
-if "${dir} == 5" then &
-   "variable len0 equal ${lz0}" 
-if "${dir} == 6" then &
-   "variable len0 equal ${ly0}" 
-
-# Negative deformation
-variable delta equal -${up}*${len0}
-if "${dir} == 1" then &
-   "change_box all x delta 0 ${delta} remap units box"
-if "${dir} == 2" then &
-   "change_box all y delta 0 ${delta} remap units box"
-if "${dir} == 3" then &
-   "change_box all z delta 0 ${delta} remap units box"
-if "${dir} == 4" then &
-   "change_box all yz delta ${delta} remap units box"
-if "${dir} == 5" then &
-   "change_box all xz delta ${delta} remap units box"
-if "${dir} == 6" then &
-   "change_box all xy delta ${delta} remap units box"
-
-# Relax atoms positions
-
-minimize ${etol} ${ftol} ${maxiter} ${maxeval}
-
-# Obtain new stress tensor
- 
-variable tmp equal pxx
-variable pxx1 equal ${tmp}
-variable tmp equal pyy
-variable pyy1 equal ${tmp}
-variable tmp equal pzz
-variable pzz1 equal ${tmp}
-variable tmp equal pxy
-variable pxy1 equal ${tmp}
-variable tmp equal pxz
-variable pxz1 equal ${tmp}
-variable tmp equal pyz
-variable pyz1 equal ${tmp}
-
-# Compute elastic constant from pressure tensor
-
-variable C1neg equal ${d1}
-variable C2neg equal ${d2}
-variable C3neg equal ${d3}
-variable C4neg equal ${d4}
-variable C5neg equal ${d5}
-variable C6neg equal ${d6}
-
-# Reverse negative deformation
-
-variable delta equal ${up}*${len0}
-if "${dir} == 1" then &
-   "change_box all x delta 0 ${delta} remap units box"
-if "${dir} == 2" then &
-   "change_box all y delta 0 ${delta} remap units box"
-if "${dir} == 3" then &
-   "change_box all z delta 0 ${delta} remap units box"
-if "${dir} == 4" then &
-   "change_box all yz delta ${delta} remap units box"
-if "${dir} == 5" then &
-   "change_box all xz delta ${delta} remap units box"
-if "${dir} == 6" then &
-   "change_box all xy delta ${delta} remap units box"
-
-# Relax atoms positions
-
-minimize ${etol} ${ftol} ${maxiter} ${maxeval}
-
-# Positive deformation
-
-variable delta equal ${up}*${len0}
-if "${dir} == 1" then &
-   "change_box all x delta 0 ${delta} remap units box"
-if "${dir} == 2" then &
-   "change_box all y delta 0 ${delta} remap units box"
-if "${dir} == 3" then &
-   "change_box all z delta 0 ${delta} remap units box"
-if "${dir} == 4" then &
-   "change_box all yz delta ${delta} remap units box"
-if "${dir} == 5" then &
-   "change_box all xz delta ${delta} remap units box"
-if "${dir} == 6" then &
-   "change_box all xy delta ${delta} remap units box"
-
-# Relax atoms positions
-
-minimize ${etol} ${ftol} ${maxiter} ${maxeval}
-
-# Obtain new stress tensor
- 
-variable tmp equal pe
-variable e1 equal ${tmp}
-variable tmp equal press
-variable p1 equal ${tmp}
-variable tmp equal pxx
-variable pxx1 equal ${tmp}
-variable tmp equal pyy
-variable pyy1 equal ${tmp}
-variable tmp equal pzz
-variable pzz1 equal ${tmp}
-variable tmp equal pxy
-variable pxy1 equal ${tmp}
-variable tmp equal pxz
-variable pxz1 equal ${tmp}
-variable tmp equal pyz
-variable pyz1 equal ${tmp}
-
-# Compute elastic constant from pressure tensor
-
-variable C1pos equal ${d1}
-variable C2pos equal ${d2}
-variable C3pos equal ${d3}
-variable C4pos equal ${d4}
-variable C5pos equal ${d5}
-variable C6pos equal ${d6}
-
-# Reverse Positive deformation
-
-variable delta equal -${up}*${len0}
-if "${dir} == 1" then &
-   "change_box all x delta 0 ${delta} remap units box"
-if "${dir} == 2" then &
-   "change_box all y delta 0 ${delta} remap units box"
-if "${dir} == 3" then &
-   "change_box all z delta 0 ${delta} remap units box"
-if "${dir} == 4" then &
-   "change_box all yz delta ${delta} remap units box"
-if "${dir} == 5" then &
-   "change_box all xz delta ${delta} remap units box"
-if "${dir} == 6" then &
-   "change_box all xy delta ${delta} remap units box"
-
-# Relax atoms positions
-
-minimize ${etol} ${ftol} ${maxiter} ${maxeval}
-
-# Combine positive and negative 
-
-variable C1${dir} equal 0.5*(${C1neg}+${C1pos})
-variable C2${dir} equal 0.5*(${C2neg}+${C2pos})
-variable C3${dir} equal 0.5*(${C3neg}+${C3pos})
-variable C4${dir} equal 0.5*(${C4neg}+${C4pos})
-variable C5${dir} equal 0.5*(${C5neg}+${C5pos})
-variable C6${dir} equal 0.5*(${C6neg}+${C6pos})
-
-# Delete dir to make sure it is not reused
-
-variable dir delete
-- 
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