LAMMPS-learn-4

  1. LAMMPS logo 介绍

LAMMPS logo 介绍

前面介绍了下LAMMPS里内置的建模命令(region, create_atoms, lattice, create_box等等),今天就介绍个相关的经典例子——LAMMPS经典logo的制作,不知道各位在看LAMMPS官网时有没有注意过这个logo(这个logo由一个个原子所组成),这个logo其实是由LAMMPS内置的命令建模所得到,并完成了一个简单的动态模拟,有兴趣的同学可以学习一下,顺便也可熟悉下我们之前提到的命令(主要是用到region命令):

# simulation of LAMMPS logo

units        lj
atom_style    atomic
dimension    2

# create 2d lattice, low density so diffuses

lattice        sq2 0.5 origin 0.25 0.25 0.0
region        box block 0 31 0 7 -0.5 0.5
create_box    2 box
create_atoms    1 box

# LAMMPS letters via regions, convert to type 2 atoms

region            L1 block 2 3 1 6 -0.5 0.5
region            L2 block 2 5 1 2 -0.5 0.5
region        L union 2 L1 L2

region            A1 block 6 7 1 6 -0.5 0.5
region            A2 block 8 9 1 6 -0.5 0.5
region            A3 block 6 9 3 4 -0.5 0.5
region            A4 block 6 9 5 6 -0.5 0.5
region        A union 4 A1 A2 A3 A4

region            1M1 block 10 11 1 6 -0.5 0.5
region            1M2 block 14 15 1 6 -0.5 0.5
region            1M3 block 10 15 5 6 -0.5 0.5
region            1M4 block 12 13 3 6 -0.5 0.5
region        1M union 4 1M1 1M2 1M3 1M4

region            2M1 block 16 17 1 6 -0.5 0.5
region            2M2 block 20 21 1 6 -0.5 0.5
region            2M3 block 16 21 5 6 -0.5 0.5
region            2M4 block 18 19 3 6 -0.5 0.5
region        2M union 4 2M1 2M2 2M3 2M4

region            P1 block 22 23 1 6 -0.5 0.5
region            P2 block 24 25 3 6 -0.5 0.5
region            P3 block 22 25 3 4 -0.5 0.5
region            P4 block 22 25 5 6 -0.5 0.5
region        P union 4 P1 P2 P3 P4

region            S1 block 26 29 5 6 -0.5 0.5
region            S2 block 26 27 3 6 -0.5 0.5
region            S3 block 26 29 3 4 -0.5 0.5
region            S4 block 28 29 1 4 -0.5 0.5
region            S5 block 26 29 1 2 -0.5 0.5
region        S union 5 S1 S2 S3 S4 S5

region          LAMMPS union 6 L A 1M 2M P S
set        region LAMMPS type 2

# LJ and other system parameters

mass        * 1.0
pair_style    lj/cut 2.5
pair_coeff    * * 1.0 1.0 2.5

timestep        0.005
neighbor    0.3 bin
neigh_modify    delay 0 every 1 check yes

velocity    all create 2.0 87287 loop geom

thermo        100
dump        1 all atom 20 tmp.dump

# run without integrator to "pause" the visualization

run        100

# dissolve the lattice

fix        1 all nve
fix        2 all enforce2d
run        1000

# run without integrator to "pause" the visualization

unfix        1
unfix        2
run        200

# reverse the velocities and continue run
# logo and lattice should reassemble within round-off errors

variable        vxflip atom -vx
variable        vyflip atom -vy
velocity    all set v_vxflip v_vyflip NULL

fix        1 all nve
fix        2 all enforce2d
run        1000

# run without integrator to "pause" the visualization

unfix        1
unfix        2
run        100

最后可以得到这个经典logo:

logo

在LAMMPS官网界面鼠标放在这个logo上即可看到这个in文件内容所展示的动力学过程

根据这个例子我们DIY了用MDer的方式给党庆生的内容,有兴趣的同学可以去看看


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