LAMMPS| inputファイル作成

NVE（:エネルギー制御）

引用元:

lammps_nve/nve.input at main · kaityo256/lammps_nve

NVEとNVTのサンプル. Contribute to kaityo256/lammps_nve development by creating an account on GitHub.

github.com

• nve.input

# 3d Lennard-Jones melt

units		lj
atom_style	atomic
timestep 0.01

lattice		fcc 0.8442
region		box block 0 10 0 10 0 10
create_box	1 box
create_atoms	1 box
mass		1 1.0

velocity	all create 1.0 1 loop geom

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5

#neighbor	0.3 bin
#neigh_modify	every 20 delay 0 check no

fix		1 all nve

thermo		100
run		5000

NVT（: 温度制御）

引用元:

lammps_nve/nvt.input at main · kaityo256/lammps_nve

NVEとNVTのサンプル. Contribute to kaityo256/lammps_nve development by creating an account on GitHub.

github.com

• nvt.input

# 3d Lennard-Jones melt

units		lj
atom_style	atomic

lattice		fcc 0.8442
region		box block 0 20 0 20 0 20
create_box	1 box
create_atoms	1 box
mass		1 1.0

velocity	all create 1.0 1 loop geom

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5

fix	1 all nvt temp 1.0 1.0 0.05

thermo		10
run		500

NPT（: 圧力制御）