LAMMPS Interface | Peter R. Spackman

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LAMMPS Script

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# LAMMPS input script - LJ fluid (Argon) simulation
# ============================================
# Simulation parameters - adjust these
variable        dump_freq equal 10      # Trajectory output frequency
variable        thermo_freq equal 100   # Thermodynamic output frequency
variable        run_steps equal 1000    # Total simulation steps

# System setup
units           lj
dimension       3
atom_style      atomic
boundary        p p p

# Create FCC lattice of atoms
lattice         fcc 0.8442
region          box block 0 4 0 4 0 4
create_box      1 box
create_atoms    1 box
mass            1 1.0

# Initialize velocities (T = 1.44 in LJ units)
velocity        all create 1.44 87287 loop geom

# LJ potential with cutoff at 2.5 sigma
pair_style      lj/cut 2.5
pair_coeff      1 1 1.0 1.0 2.5

# Neighbor list settings
neighbor        0.3 bin
neigh_modify    delay 0 every 20 check no

# NVE integration (constant energy)
fix             1 all nve

# Output settings
thermo          ${thermo_freq}

# Trajectory output with element symbol for visualization
dump            traj all xyz ${dump_freq} trajectory.xyz
dump_modify     traj element Ar sort id

# Run simulation
run             ${run_steps}

# Cleanup
undump          traj

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