Name: Md.

Noman Ali
Roll :1927038

Different commands in LAMMPS: Date:09-05-24

Units: This command establishes the simulation's unit style, dictating the units for all quantities
specified in the input script and data file, as well as the units for output quantities in the screen,
log file, and dump files. Syntax: Units style[style = lj or real or metal or si or cgs or electron or
micro or nano]
Dimension: In LAMMPS, "dimension" refers to the number of spatial dimensions for the
simulation, such as 3D, 2D, or 1D, set using the dimension command. Syntax: dimension N
(N=2,3)
Boundary: In LAMMPS, the "boundary" command is used to specify the boundary conditions for
the simulation. Syntax: boundary x y z (x, y, z = p or s or f or m, one or two letters)
Atom_style: The "atom_style" command is used to define the style or format of atomic data in the
simulation. It specifies how the input data and the properties of atoms are interpreted. Syntax:
atom_style style args (style=angle or atomic or body or bond or charge or dipole)
Lattice: This command defines the lattice structure of compound used. Syntax: lattice style scale
keyword values
Create_box: This command creates a simulation box based on the specified region. Thus a region
command must first be used to define a geometric domain. Syntax: create_box N region-ID
keyword value (N = # of atom types to use in this simulation; region-ID = ID of region to use as
simulation domain; keyword = bond/types or angle/types or dihedral/types or improper/types)
Create_atoms: This command creates atoms (or molecules) within the simulation box, either on
a lattice, or a single atom (or molecule), or on a surface defined by a triangulated mesh, or a random
collection of atoms (or molecules). Syntax: create_atoms type style args keyword values (type =
atom type (1-Ntypes) of atoms to create; style = box or region or single or mesh or random.
Mass: The ‘mass’ command in LAMMPS assigns masses to atom types in a molecular dynamics
simulation. Its syntax is mass’ atom_type mass_value’, where ‘atom_type’ is an integer
representing the atom type and ‘mass_value’ is the mass of atoms of that type.
Velocity: The ‘velocity’ command assigns initial velocities to atoms in a molecular dynamics
simulation. Syntax: ‘velocity all creates temp temperature distribution’. For instance, ‘velocity all
create temp 300.0 dist Maxwell’ assigns velocities to all atoms with a target temperature of 300
Kelvin using a Maxwellian distribution.
Pair style: It computes the interactions occurring pairwise between atoms. Syntax: pair_style style
args (style = one of the styles from the list below; args = arguments used by a particular style)
Pair_coeff: Pair coefficients can be set in a restart file or in the data file that the read _data
command reads. Syntax: pair_coeff I J args (I,J = numeric atom types (see asterisk form below),
or type labels; args = coefficients for one or more pairs of atom types)

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Pair_modify: It modifies the parameters of the currently defined pair style. Syntax: pair modify
keyword values... (one or more keyword, keyword, = pair or shift or mix or table or table/disp or
tabinner)
Neighbor: This command sets parameters that affect the building of pairwise neighbor lists.
Syntax: neighbor skin style (skin = extra distance beyond force cutoff, style = bin or nsq or multi
or multi/old)
Neigh_modify: This command sets parameters that affect the building and use of pairwise
neighbor lists. Syntax: neigh_modify keyword values
Thermos: It computes and prints thermodynamic info (e.g. temperature, energy, pressure) on
timesteps that are a multiple of N and at the beginning and end of a simulation. A value of 0 will
only print thermodynamics at the beginning and end. Syntax: thermo N (N = output
thermodynamics every N timesteps)
Thermo_modify: It sets options for how thermodynamic information is computed and printed by
LAMMPS. Syntax: thermo_modify keyword_value
fix: fix ID group-ID style args. It is used during timestepping or minimization. Example: fix 1 all
nve
unfix: unfix fix-ID. It deletes a fix that was previously defined with a fix command. Example:
unfix 2.
Timestep: In LAMMPS, the "timestep" command is used to set the length of each simulation time
step. Syntax: timestep value.
Dump: Dump a snapshot of quantities to one or more files once every timesteps in one of several
styles. Syntax: dump ID group-ID style N file attribute1 attribute2 .
Variable: This command assigns one or more strings to a variable name for evaluation later in the
input script or during a simulation. Syntax: variable name style args
Variable teng equal "c_eatoms": The variable teng is defined to be equal to the potential energy
of the system, specifically the potential energy due to atomic interactions.
Variable length equal "lx": the term "lx" typically represents the length of the simulation box
along the x-direction. This "lx" parameter specifies the size of the simulation box in the x-direction,
which is one of the three dimensions in the simulation space (the other two being y and z).
Variable ecoh equal "v_teng/v_natoms": It calculates the average energy per atom in the system.
Here's a breakdown: "v_teng" represents the total potential energy of the system. "v_natoms"
represents the total number of atoms in the system.
Print “Number of atoms = ${natoms}”: This line will first print the string “Number of atoms =”
and then access the variable {natoms} and print its value.