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Tweaked comments 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5807 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2011-03-21 22:54:01 +00:00
parent 72659777e9
commit 0869b6dc12
2 changed files with 11 additions and 1 deletions
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5
examples/ELASTIC/displace.mod
View File

@ -1,7 +1,6 @@
# NOTE: This script should not need to be # NOTE: This script should not need to be
# modified. See in.elastic for more info. # modified. See in.elastic for more info.
# #
# Find which reference length to use # Find which reference length to use
if "${dir} == 1" then & if "${dir} == 1" then &
@ -18,11 +17,13 @@ if "${dir} == 6" then &
"variable len0 equal ${ly0}" "variable len0 equal ${ly0}"
# Reset box and simulation parameters # Reset box and simulation parameters
clear clear
read_restart restart.equil read_restart restart.equil
include potential.mod include potential.mod
# Negative deformation # Negative deformation
variable delta equal -${up}*${len0} variable delta equal -${up}*${len0}
if "${dir} == 1" then & if "${dir} == 1" then &
"displace_box all x delta 0 ${delta} units box" "displace_box all x delta 0 ${delta} units box"
@ -66,11 +67,13 @@ variable C5neg equal ${d5}
variable C6neg equal ${d6} variable C6neg equal ${d6}
# Reset box and simulation parameters # Reset box and simulation parameters
clear clear
read_restart restart.equil read_restart restart.equil
include potential.mod include potential.mod
# Positive deformation # Positive deformation
variable delta equal ${up}*${len0} variable delta equal ${up}*${len0}
if "${dir} == 1" then & if "${dir} == 1" then &
"displace_box all x delta 0 ${delta} units box" "displace_box all x delta 0 ${delta} units box"

7
examples/ELASTIC/in.elastic
View File

@ -40,6 +40,12 @@
# that minimization is not required, you can set maxiter = 0.0 in # that minimization is not required, you can set maxiter = 0.0 in
# init.mod. # init.mod.
# #
# There are two alternate versions of displace.mod provided.
# They are displace_restart.mod to displace.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.
#
include init.mod include init.mod
include potential.mod include potential.mod
@ -78,6 +84,7 @@ variable d5 equal -(v_pxz1-${pxz0})/(v_delta/v_len0)*${cfac}
variable d6 equal -(v_pxy1-${pxy0})/(v_delta/v_len0)*${cfac} variable d6 equal -(v_pxy1-${pxy0})/(v_delta/v_len0)*${cfac}
# Write restart # Write restart
unfix 3
write_restart restart.equil write_restart restart.equil
# uxx Perturbation # uxx Perturbation