diff --git a/examples/ELASTIC/displace.mod b/examples/ELASTIC/displace.mod index ff763f94c180cdd3949b4b84c0f6c0ccb539c3da..f66f2a0c5f4bc59a78746060ebeccd7ed3ca72de 100644 --- a/examples/ELASTIC/displace.mod +++ b/examples/ELASTIC/displace.mod @@ -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 ${delta} remap units box" # Relax atoms positions diff --git a/examples/ELASTIC/displace_restart.mod b/examples/ELASTIC/displace_restart.mod index ff763f94c180cdd3949b4b84c0f6c0ccb539c3da..f66f2a0c5f4bc59a78746060ebeccd7ed3ca72de 100644 --- a/examples/ELASTIC/displace_restart.mod +++ b/examples/ELASTIC/displace_restart.mod @@ -26,17 +26,17 @@ include potential.mod variable delta equal -${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 ${delta} remap units box" # Relax atoms positions diff --git a/examples/ELASTIC/displace_reverse.mod b/examples/ELASTIC/displace_reverse.mod index f9deb0978390756a9dff54b9492650c829602eae..7f3a6a1df99f8a0de17a5f61ae56410e12c9ecf0 100644 --- a/examples/ELASTIC/displace_reverse.mod +++ b/examples/ELASTIC/displace_reverse.mod @@ -20,17 +20,17 @@ if "${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