Dear lammps users,
I am trying to calculate the elastic modulus calculation for rdx crystal based on the input script provided in the example section of lammps.
The init.mod initially changes the box tilt to large and the simulation runs good for initial 100K steps at 10Kelvin.
But when it tries to re run from the restart file using equill_1.mod then the box tilt large gives an error and the program crashes, I don’t understand why this happens, can someone tell a reason as to why this happens.
I am attaching the scripts which I am using for calculation, and the error message is as under (this line starts from displace.mod file line num 20 when it is invoked the first time by in.elastic script):
include pot.mod
# Choose potential
pair_style reax/c lmp_control
pair_coeff * * ffield.reax C H O S F Cl N
# Setup neighbor style
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
reset_timestep 0
# Negative deformation
variable delta equal -{up}*{len0}
variable delta equal -0.01*${len0}
variable delta equal -0.01*42.8654648830157
variable deltaxy equal -${up}*xy
variable deltaxy equal -0.01*xy
variable deltaxz equal -${up}*xz
variable deltaxz equal -0.01*xz
variable deltayz equal -${up}*yz
variable deltayz equal -0.01*yz
if “{dir} == 1" then "change_box all x delta 0 {delta} xy delta {deltaxy} xz delta {deltaxz} remap units box”
change_box all x delta 0 {delta} xy delta {deltaxy} xz delta ${deltaxz} remap units box
change_box all x delta 0 -0.428654648830157 xy delta {deltaxy} xz delta {deltaxz} remap units box
change_box all x delta 0 -0.428654648830157 xy delta -0 xz delta ${deltaxz} remap units box
change_box all x delta 0 -0.428654648830157 xy delta -0 xz delta -0 remap units box
Changing box …
orthogonal box = (-1.65973 -1.85633 -1.0338) to (40.7771 36.5783 33.1608)
ERROR: Cannot change box tilt factors for orthogonal box (…/change_box.cpp:249)
Your helps will be really appreciated.
property.mod (372 Bytes)
pot.mod (101 Bytes)
lmp_control (1013 Bytes)
init.mod (1.45 KB)
in.elastic (6.54 KB)
ffield.reax (22.2 KB)
equlli_2.mod (443 Bytes)
equlli_1.mod (320 Bytes)
displace.mod (3.3 KB)
constant.mod (1.63 KB)