Computational Materials Modelling Using LAMMPS: Welcome

Welcome





This isn't an ordinary video editing. It's a molecular dynamic simulation's visualisation. Here I have made Mono Hydrogen(H) atoms to vibrate. Sounds interesting right! This is a very simple simulation, and you can do it easily. But before doing that you need to understand the software. Don't worry if you don't know. Keep visiting the blog so that you can learn easily.

Software used: LAMMPS
Visualisation done on: OVITO

If you are interested in the above simulation and you want your name to be displayed like that, contact me through E-Mail mentioning the text which you want to display. Keep the text short so that I can generate the simulation as earlier as possible.


Input  Script:

# simulation of WELCOME 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 70 0 10 -0.5 0.5
create_box 2 box
create_atoms 1 box

# WELCOME letters via regions, convert to type 2 atoms

region         W1 block 1 2 1 9 -0.5 0.5
region         W2 block 1 10 1 2 -0.5 0.5
region         W3 block 5 6 2 6 -0.5 0.5
region         W4 block 9 10 1 9 -0.5 0.5
region W union 4 W1 W2 W3 W4

region         E1 block 11 20 1 2 -0.5 0.5
region         E2 block 11 20 5 6 -0.5 0.5
region         E3 block 11 20 8 9 -0.5 0.5
region         E4 block 11 12 1 9 -0.5 0.5
region E union 4 E1 E2 E3 E4

region         L1 block 21 30 1 2 -0.5 0.5
region         L2 block 21 22 1 9 -0.5 0.5
region L union 2 L1 L2

region         C1 block 31 40 1 2 -0.5 0.5
region         C2 block 31 40 8 9 -0.5 0.5
region         C3 block 31 32 1 9 -0.5 0.5
region C union 3 C1 C2 C3

region         O1 block 41 50 1 2 -0.5 0.5
region         O2 block 41 50 8 9 -0.5 0.5
region         O3 block 41 42 1 9 -0.5 0.5
region         O4 block 49 50 1 9 -0.5 0.5
region O union 4 O1 O2 O3 O4

region         M1 block 51 52 1 9 -0.5 0.5
region         M2 block 59 60 1 9 -0.5 0.5
region         M3 block 51 60 8 9 -0.5 0.5
region         M4 block 55 56 5 9 -0.5 0.5
region M union 4 M1 M2 M3 M4

region         e1 block 61 70 1 2 -0.5 0.5
region         e2 block 61 70 5 6 -0.5 0.5
region         e3 block 61 70 8 9 -0.5 0.5
region         e4 block 61 62 1 9 -0.5 0.5
region e union 4 e1 e2 e3 e4

region              WELCOME union 7 W E L C O M e
set          region WELCOME 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    200



5 comments:

  1. Replies
    1. Keep visiting the blog and follow all the posts, you too can easily do this!

      Delete
  2. I am a student of materials science and I am interested in learning computational materials science especially simulation and modelling. I have zero basics about it. Awais

    ReplyDelete
  3. I am really happy that you want to learn LAMMPS as a material science student. Do follow the blog so that you can learn LAMMPS easily. If you have any difficulty you can always contact me.

    ReplyDelete
  4. Happy to find your blog. i am just a beginner.

    ReplyDelete