08-10-2022

ME F315 Advanced Manufacturing

Process
LAMMPS Molecular Dynamics Package
BITS Pilani Dr. Radha Raman Mishra
Pilani Campus
Mr. Ayush Khaitan

LAMMPS: MD simulation
requirements
▪ Acronym for: Largescale Atomic/Molecular Massively
Parallel Simulator (LAMMPS)

▪ Primarily a molecular dynamics code, but also can be used

for energy minimization or Monte Carlo simulations

▪ Written in C++

▪ Freely Available, and open source

▪ Optimized to run on large super computers/Clusters

BITS Pilani, Pilani Campus

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LAMMPS: MD simulation
requirements
▪ Steps for MD simulations in LAMMPS:
1. Download the program:

2. Any MD run on LAMMPS require 3 input files:

A) Input file with the commands used to run the simulation
(filename.in)
B) Optional: Data file (filename.dat)
C) Optional: a potential file

BITS Pilani, Pilani Campus

LAMMPS: Running MD
Simulation

BITS Pilani, Pilani Campus

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LAMMPS: Running MD
Simulation
▪ Simulation Run: at the end of every simulation, the following statements
appear
• If all errors and warnings are zero 0, this means that your simulation is ran
perfectly and there are no issues

BITS Pilani, Pilani Campus

Conventions of LAMMPS
▪ Cubic Box

• For a cubic box, lx=ly=lz=a=edge of the box and xy=xz=yz=0

• Xlo, ylo, zlo can always be chosen as being zero, such that:
xlo=0, xhi= lx=a
ylo=0, yhi= ly=a
zlo=0, zhi= lz=a

▪ Coordinate System

• The position of each atom is defined in Cartesian coordinate system

(x, y, z), not according to the (a, b, c) system

BITS Pilani, Pilani Campus

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Conventions of LAMMPS
▪ Periodic Boundary Conditions:

• P: periodic
• (x’ = x – lx) We should always take the smallest distance
• F: Fixed
• S: non-periodic

▪ Thermodynamic Ensemble:

• NVE: Microcanonical Ensemble

• NVT: Canonical Ensemble
• NPT: Isobaric Ensemble
BITS Pilani, Pilani Campus

Conventions of LAMMPS
Style: real metal si

BITS Pilani, Pilani Campus

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Input files of LAMMPS

▪ File Structure
• Each new simulation must be run in a new directory!!
• This directory should contain some required input files containing
some information about the system to simulate, which method
to use, with which parameters, etc.
• The simulation will generate a list of output files containing the
outcomes of the simulation

▪ List of typical input files

– • Structure.dat
– • in.filename
– • pot.mod

BITS Pilani, Pilani Campus

Output files of LAMMPS

▪ List of typical Output files
• Final_structure.dat – data file
• name.dump – trajectory file
• log.lammps – log file
• out.filename – Output file

BITS Pilani, Pilani Campus

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LAMMPS Tutorial 1: Energy

vs. Volume
▪ Goal: Find the Energy vs. Volume curve to determine the
equilibrium lattice constant for BCC Iron. This is more of static
calculation, but we can get some useful materials properties.

▪ Input Files: in.pe_curve~ , Fe_mm.eam.fs

▪ Output: Dump file, PE with lattice parameter

▪ Commands: LAMMPS commands, dump,

BITS Pilani, Pilani Campus

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LAMMPS Tutorial 1: Energy

vs. Volume
▪ Results: Potential values versus lattice constants plotted to
determine the equilibrium lattice constant. Experimental lattice
parameter, a=2.865 Angstrom

BITS Pilani, Pilani Campus

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LAMMPS Tutorial 2: Melting

Nanoparticle
▪ Goal: Attempt to observe melting of gold nanoparticle. The Potential
is the EAM for gold.
▪ Input Files: in.melting , Au_u3.eam
▪ Output: E vs. T plot, Radial Distribution Function
▪ Commands: The nanoparticle was created by using the "region"
command.

BITS Pilani, Pilani Campus

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LAMMPS Tutorial 2: Melting

Nanoparticle
▪ Results: We can plot the E vs T graph to observe the melting
process

BITS Pilani, Pilani Campus

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LAMMPS Tutorial 2: Melting

Nanoparticle
▪ Results: We can plot the E vs T graph to observe the melting
process

BITS Pilani, Pilani Campus

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LAMMPS Tutorial 2: Melting

Nanoparticle

BITS Pilani, Pilani Campus

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THANK YOU
BITS Pilani
Pilani Campus

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