diff --git a/examples/ELASTIC/displace.mod b/examples/ELASTIC/displace.mod index eab1460242..8bcaef6089 100644 --- a/examples/ELASTIC/displace.mod +++ b/examples/ELASTIC/displace.mod @@ -1,7 +1,6 @@ # NOTE: This script should not need to be # modified. See in.elastic for more info. # - # Find which reference length to use if "${dir} == 1" then & @@ -18,11 +17,13 @@ if "${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 & "displace_box all x delta 0 ${delta} units box" @@ -66,11 +67,13 @@ 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 & "displace_box all x delta 0 ${delta} units box" diff --git a/examples/ELASTIC/in.elastic b/examples/ELASTIC/in.elastic index 34c1cba3cd..8ce78717ad 100644 --- a/examples/ELASTIC/in.elastic +++ b/examples/ELASTIC/in.elastic @@ -40,6 +40,12 @@ # that minimization is not required, you can set maxiter = 0.0 in # init.mod. # +# There are two alternate versions of displace.mod provided. +# They are displace_restart.mod to displace.mod. +# The former resets the box using a restart file while +# the latter reverses the deformation. Copy whichever +# one you like best to displace.mod. +# include init.mod include potential.mod @@ -78,6 +84,7 @@ variable d5 equal -(v_pxz1-${pxz0})/(v_delta/v_len0)*${cfac} variable d6 equal -(v_pxy1-${pxy0})/(v_delta/v_len0)*${cfac} # Write restart +unfix 3 write_restart restart.equil # uxx Perturbation