Dear Lammps Users,
Currently I am working on modelling the shock wave for polymer material. I am using the LAMMPS 2017 version. I am modelling the polyethylene for the shock loading.
I am facing some problem those are as follows;
- While applying the wall/piston command on the z lower dimension, the simulation box is moving along the shock direction and the box dimension increases constantly in the z direction.
herewith i have attached the input script. kindly help me to find the problem in the manuscript.
VARIABLES
variable simname index polyethyene
##########Initializing simulation#################
units real
boundary p p p
atom_style charge
##Defining Atom Coordinates#####
#log log.${simname}.txt
read_data data.pe
Defining potential####################
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.BN H C
fix spcl all qeq/reax 20 0.0 10.0 1e-6 reax/c #param.qeq
neighbor 2 bin
neigh_modify every 2 delay 0 check no
write_dump all custom EQ_*.dump id type mass x y z q
Setting (calculating extra properties)
compute mytemp all temp
compute peratom all pe/atom
compute pe all reduce ave c_peratom
compute ke all ke/atom
compute ke1 all reduce ave c_ke
compute strs all stress/atom NULL virial
compute pr all reduce sum c_strs[1] c_strs[2] c_strs[3]
min_style cg
minimize 1e-15 1e-15 10000 10000
velocity all create 300.0 1231141 dist gaussian rot yes