#====================Initilization of the Simulation=========================================#

units metal
dimension 3
boundary p p p
atom_style atomic

#===================Read atom information from the data file==================================#

read_data lammps_input.data

mass          1   55.847
mass          2   4.0026

#=======================Define the hybrid interatomic potential file==================================#

pair_style hybrid meam lj/cut 2.5
pair_coeff  * * meam library.meam Fe C  FeC.meam Fe NULL


pair_coeff   2 2  lj/cut 0.2576 0.0014
pair_coeff   1 2  lj/cut 2.4217 0.0317

#============================Asign a group to the types of atoms======================================#

group fe type 1
group he type 2

#=============================apply fix and other boundary conditions==================================#
# fix1- apply a pressure of 2.1 atm to the he atoms.

neigh_modify every 1 delay 0 check yes

minimize             1.0e-2 1.0e-4 10000 10000000

fix 1 he npt temp 300.0 300.0 0.1 iso 2.12 2.12 0.1

velocity he create 300.0 12345 mom yes rot no

timestep  0.001

#===========================compute MSD all msd=========================================================#

thermo    100                                                     # Print thermo info every 1000 steps

#thermo_style custom step temp pe ke etotal c_MSD[1] c_MSD[2] c_MSD[3]

#===========================Dump atomic positions for visualization======================================#

dump 1 all atom 100 dump.flow_helium_gap.lammpstrj                 # Dump atomic positions every 100 steps

#================================Run the simulation=======================================================#

run 10000