in.14exe

# lammps in.file for lammps learning

# software:		sublime_text_3
# date:			2020.07.02
# author: 		ddw20191222

# 1. initialization
# 	1.1 basic parameter

units			metal
dimension		3
boundary		p p p
atom_style		atomic

# 2. data

lattice			bcc 3.168
region			box block 0 5 0 5 0 5
create_box		1 box
create_atoms	1 box

# 3. Setting

# 	3.1 force-field parameter

pair_style		eam/alloy
pair_coeff		* * /home/ddw/compute/lammps-7Aug19/potentials/W_zhou.eam.alloy W

# 	3.2 define variable, compute and dump

variable		i loop 5 
variable		seed index 666 888 999 1010 555
compute			1 all pe/atom

thermo			100
thermo_style	custom step temp pe etotal dt time
dump			1 all custom 100 W.${i}.xyz id type x y z c_1

# 	3.3	simulation environment

velocity		all create 300 ${seed} mom yes rot yes dist gaussian
fix 			1 all nvt temp 300 300 0.05
timestep		0.001
run 1000

#	3.4 loop setting

clear
next			i
next 			seed
jump			in.14exe

quit