Added alternate displace mods

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9147 f3b2605a-c512-4ea7-a41b-209d697bcdaa

examples/ELASTIC/displace_restart.mod

+# 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 ${delta} units box"
+if "${dir} == 2" then &
+   "change_box all y delta 0 ${delta} units box"
+if "${dir} == 3" then &
+   "change_box all z delta 0 ${delta} units box"
+if "${dir} == 4" then &
+   "change_box all yz delta ${delta} units box"
+if "${dir} == 5" then &
+   "change_box all xz delta ${delta} units box"
+if "${dir} == 6" then &
+   "change_box all xy delta ${delta} 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 ${delta} units box"
+if "${dir} == 2" then &
+   "change_box all y delta 0 ${delta} units box"
+if "${dir} == 3" then &
+   "change_box all z delta 0 ${delta} units box"
+if "${dir} == 4" then &
+   "change_box all yz delta ${delta} units box"
+if "${dir} == 5" then &
+   "change_box all xz delta ${delta} units box"
+if "${dir} == 6" then &
+   "change_box all xy delta ${delta} 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

examples/ELASTIC/displace_reverse.mod

+# 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 ${delta} units box"
+if "${dir} == 2" then &
+   "change_box all y delta 0 ${delta} units box"
+if "${dir} == 3" then &
+   "change_box all z delta 0 ${delta} units box"
+if "${dir} == 4" then &
+   "change_box all yz delta ${delta} units box"
+if "${dir} == 5" then &
+   "change_box all xz delta ${delta} units box"
+if "${dir} == 6" then &
+   "change_box all xy delta ${delta} 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 ${delta} units box"
+if "${dir} == 2" then &
+   "change_box all y delta 0 ${delta} units box"
+if "${dir} == 3" then &
+   "change_box all z delta 0 ${delta} units box"
+if "${dir} == 4" then &
+   "change_box all yz delta ${delta} units box"
+if "${dir} == 5" then &
+   "change_box all xz delta ${delta} units box"
+if "${dir} == 6" then &
+   "change_box all xy delta ${delta} 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 ${delta} units box"
+if "${dir} == 2" then &
+   "change_box all y delta 0 ${delta} units box"
+if "${dir} == 3" then &
+   "change_box all z delta 0 ${delta} units box"
+if "${dir} == 4" then &
+   "change_box all yz delta ${delta} units box"
+if "${dir} == 5" then &
+   "change_box all xz delta ${delta} units box"
+if "${dir} == 6" then &
+   "change_box all xy delta ${delta} 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 ${delta} units box"
+if "${dir} == 2" then &
+   "change_box all y delta 0 ${delta} units box"
+if "${dir} == 3" then &
+   "change_box all z delta 0 ${delta} units box"
+if "${dir} == 4" then &
+   "change_box all yz delta ${delta} units box"
+if "${dir} == 5" then &
+   "change_box all xz delta ${delta} units box"
+if "${dir} == 6" then &
+   "change_box all xy delta ${delta} 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

examples/ELASTIC/in.elastic

@@ -43,7 +43,7 @@
 #  init.mod. 
 #
 #  There are two alternate versions of displace.mod provided.
-#  They are displace_restart.mod to displace.mod. 
+#  They are displace_restart.mod and displace_reverse.mod. 
 #  The former resets the box using a restart file while 
 #  the latter reverses the deformation. Copy whichever
 #  one you like best to displace.mod.