# log file log log.lj.txt ################################################################## # Step temperature and density # ################################################################## variable temperature equal 1.0 variable density equal 1.0 ################################################################## # Build system # ################################################################## boundary p p p # Periodic in all three directions units lj # Use reduced LJ style units atom_style atomic # Uncharged point particles # Define a lattice with which to populate the simulation cell. # With units set to 'lj' the second argument to the lattice command # is the reduced density rho* and the spacings are multiples of that # required to acheive that density. lattice fcc ${density} spacing 1 1 1 # Define a simulation cell called 'box' in lattice units. region box block 0 3 0 3 0 3 units lattice # Create a simulation box from the region 'box' and fill # it with atoms. create_box 1 box create_atoms 1 box # Set the mass of the first (and only) atom type. mass 1 1.0 ################################################################## # Set potential # ################################################################## # Potential information pair_style lj/cut 4.0 pair_coeff 1 1 1.0 1.0 4.0 pair_modify tail yes ################################################################## # Simulation run # ################################################################## # Set initial random velocities to a temperature # and constrain the cente of mass velocity all create ${temperature} 41787 dist gaussian mom yes fix comfix all momentum 1 linear 1 1 1 # Simulation timestep. timestep 0.005 # Output thermodynamic data every step thermo_style custom step temp press ke pe thermo 1 # DCD dump every 10 steps dump 1 all dcd 10 lj.dcd # Canonical ensemble fix 1 all nve fix 2 all langevin ${temperature} ${temperature} 0.05 230547 run 1000