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Added remap keyword to change_box command 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9882 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2013-05-14 18:02:10 +00:00
parent 65f2b0ed76
commit d46b65f17c
3 changed files with 48 additions and 48 deletions
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24
examples/ELASTIC/displace.mod
View File

@ -26,17 +26,17 @@ include potential.mod
variable delta equal -${up}*${len0}
if "${dir} == 1" then &
"change_box all x delta 0 ${delta} units box"
"change_box all x delta 0 ${delta} remap units box"
if "${dir} == 2" then &
"change_box all y delta 0 ${delta} units box"
"change_box all y delta 0 ${delta} remap units box"
if "${dir} == 3" then &
"change_box all z delta 0 ${delta} units box"
"change_box all z delta 0 ${delta} remap units box"
if "${dir} == 4" then &
"change_box all yz delta ${delta} units box"
"change_box all yz delta ${delta} remap units box"
if "${dir} == 5" then &
"change_box all xz delta ${delta} units box"
"change_box all xz delta ${delta} remap units box"
if "${dir} == 6" then &
"change_box all xy delta ${delta} units box"
"change_box all xy delta ${delta} remap units box"
# Relax atoms positions
@ -76,17 +76,17 @@ include potential.mod
variable delta equal ${up}*${len0}
if "${dir} == 1" then &
"change_box all x delta 0 ${delta} units box"
"change_box all x delta 0 ${delta} remap units box"
if "${dir} == 2" then &
"change_box all y delta 0 ${delta} units box"
"change_box all y delta 0 ${delta} remap units box"
if "${dir} == 3" then &
"change_box all z delta 0 ${delta} units box"
"change_box all z delta 0 ${delta} remap units box"
if "${dir} == 4" then &
"change_box all yz delta ${delta} units box"
"change_box all yz delta ${delta} remap units box"
if "${dir} == 5" then &
"change_box all xz delta ${delta} units box"
"change_box all xz delta ${delta} remap units box"
if "${dir} == 6" then &
"change_box all xy delta ${delta} units box"
"change_box all xy delta ${delta} remap units box"
# Relax atoms positions

24
examples/ELASTIC/displace_restart.mod
View File

@ -26,17 +26,17 @@ include potential.mod
variable delta equal -${up}*${len0}
if "${dir} == 1" then &
"change_box all x delta 0 ${delta} units box"
"change_box all x delta 0 ${delta} remap units box"
if "${dir} == 2" then &
"change_box all y delta 0 ${delta} units box"
"change_box all y delta 0 ${delta} remap units box"
if "${dir} == 3" then &
"change_box all z delta 0 ${delta} units box"
"change_box all z delta 0 ${delta} remap units box"
if "${dir} == 4" then &
"change_box all yz delta ${delta} units box"
"change_box all yz delta ${delta} remap units box"
if "${dir} == 5" then &
"change_box all xz delta ${delta} units box"
"change_box all xz delta ${delta} remap units box"
if "${dir} == 6" then &
"change_box all xy delta ${delta} units box"
"change_box all xy delta ${delta} remap units box"
# Relax atoms positions
@ -76,17 +76,17 @@ include potential.mod
variable delta equal ${up}*${len0}
if "${dir} == 1" then &
"change_box all x delta 0 ${delta} units box"
"change_box all x delta 0 ${delta} remap units box"
if "${dir} == 2" then &
"change_box all y delta 0 ${delta} units box"
"change_box all y delta 0 ${delta} remap units box"
if "${dir} == 3" then &
"change_box all z delta 0 ${delta} units box"
"change_box all z delta 0 ${delta} remap units box"
if "${dir} == 4" then &
"change_box all yz delta ${delta} units box"
"change_box all yz delta ${delta} remap units box"
if "${dir} == 5" then &
"change_box all xz delta ${delta} units box"
"change_box all xz delta ${delta} remap units box"
if "${dir} == 6" then &
"change_box all xy delta ${delta} units box"
"change_box all xy delta ${delta} remap units box"
# Relax atoms positions

48
examples/ELASTIC/displace_reverse.mod
View File

@ -20,17 +20,17 @@ if "${dir} == 6" then &
# Negative deformation
variable delta equal -${up}*${len0}
if "${dir} == 1" then &
"change_box all x delta 0 ${delta} units box"
"change_box all x delta 0 ${delta} remap units box"
if "${dir} == 2" then &
"change_box all y delta 0 ${delta} units box"
"change_box all y delta 0 ${delta} remap units box"
if "${dir} == 3" then &
"change_box all z delta 0 ${delta} units box"
"change_box all z delta 0 ${delta} remap units box"
if "${dir} == 4" then &
"change_box all yz delta ${delta} units box"
"change_box all yz delta ${delta} remap units box"
if "${dir} == 5" then &
"change_box all xz delta ${delta} units box"
"change_box all xz delta ${delta} remap units box"
if "${dir} == 6" then &
"change_box all xy delta ${delta} units box"
"change_box all xy delta ${delta} remap units box"
# Relax atoms positions
@ -64,17 +64,17 @@ variable C6neg equal ${d6}
variable delta equal ${up}*${len0}
if "${dir} == 1" then &
"change_box all x delta 0 ${delta} units box"
"change_box all x delta 0 ${delta} remap units box"
if "${dir} == 2" then &
"change_box all y delta 0 ${delta} units box"
"change_box all y delta 0 ${delta} remap units box"
if "${dir} == 3" then &
"change_box all z delta 0 ${delta} units box"
"change_box all z delta 0 ${delta} remap units box"
if "${dir} == 4" then &
"change_box all yz delta ${delta} units box"
"change_box all yz delta ${delta} remap units box"
if "${dir} == 5" then &
"change_box all xz delta ${delta} units box"
"change_box all xz delta ${delta} remap units box"
if "${dir} == 6" then &
"change_box all xy delta ${delta} units box"
"change_box all xy delta ${delta} remap units box"
# Relax atoms positions
@ -84,17 +84,17 @@ minimize ${etol} ${ftol} ${maxiter} ${maxeval}
variable delta equal ${up}*${len0}
if "${dir} == 1" then &
"change_box all x delta 0 ${delta} units box"
"change_box all x delta 0 ${delta} remap units box"
if "${dir} == 2" then &
"change_box all y delta 0 ${delta} units box"
"change_box all y delta 0 ${delta} remap units box"
if "${dir} == 3" then &
"change_box all z delta 0 ${delta} units box"
"change_box all z delta 0 ${delta} remap units box"
if "${dir} == 4" then &
"change_box all yz delta ${delta} units box"
"change_box all yz delta ${delta} remap units box"
if "${dir} == 5" then &
"change_box all xz delta ${delta} units box"
"change_box all xz delta ${delta} remap units box"
if "${dir} == 6" then &
"change_box all xy delta ${delta} units box"
"change_box all xy delta ${delta} remap units box"
# Relax atoms positions
@ -132,17 +132,17 @@ variable C6pos equal ${d6}
variable delta equal -${up}*${len0}
if "${dir} == 1" then &
"change_box all x delta 0 ${delta} units box"
"change_box all x delta 0 ${delta} remap units box"
if "${dir} == 2" then &
"change_box all y delta 0 ${delta} units box"
"change_box all y delta 0 ${delta} remap units box"
if "${dir} == 3" then &
"change_box all z delta 0 ${delta} units box"
"change_box all z delta 0 ${delta} remap units box"
if "${dir} == 4" then &
"change_box all yz delta ${delta} units box"
"change_box all yz delta ${delta} remap units box"
if "${dir} == 5" then &
"change_box all xz delta ${delta} units box"
"change_box all xz delta ${delta} remap units box"
if "${dir} == 6" then &
"change_box all xy delta ${delta} units box"
"change_box all xy delta ${delta} remap units box"
# Relax atoms positions