in.16

# lammps in.file for lammps-learning

# software: 		sublime_text_3
# date:				2020.07.02
# author:			ddw20191222
# filename: 		in.16exe
# from:				WeChat/lammps_learn_serial/16

# 1.initialization

units				metal
dimension			3
boundary			p p p
atom_style			atomic

# 2. create data or read data file

lattice				bcc 2.8552
region				box block 0 30 0 30 0 30 units lattice
create_box			1 box
create_atoms		1 box

region				rpka sphere 15 15 15 0.2 units lattice
group				pka region rpka

# 3. Setting
# 	3.1 force-field parameter and variable

pair_style			eam/fs
pair_style			* * Fe_mm.eam.fs Fe

variable 			i loop 10
variable 			seed index 6 5 5 1 5 22 55 666 11 222
variable			T equal 300

# 	3.2 compute dynamic and thermodynamic message

thermo 				2000
thermo_style		custom step temp etotal time
dump				1 all custom 500 Fe.${i}.${T}.xyz id type x y z

# 	3.3 fix setting
# 		3.3.1 fix first

velocity			all create ${T} ${seed} rot yes dist gaussian
fix 				1 all nvt temp ${T} ${T} 0.05

timestep			0.001
run					15000

unfix				1

# 		3.3.2 fix second

fix 				1 all nve
fix 				2 all dt/reset 1 0.00000001 0.0005 0.005 units lattice
run					75000

# 4. loop and quit
 
clear
next 				i
next				seed
jump				in.16exe

quit