### DEFINE SIMULATION BOX GEOMETRY ### variable dens equal 0.8 lattice sc ${dens} region box block 0 15 0 15 0 15 create_box 1 box create_atoms 1 box ### DEFINE PHYSICAL PROPERTIES OF ATOMS ### mass 1 1.0 pair_style lj/cut/opt 3.0 pair_coeff 1 1 1.0 1.0 neighbor 2.0 bin ### SPECIFY THE REQUIRED THERMODYNAMIC STATE ### variable T equal 2.8 variable timestep equal 0.0025 ### ASSIGN ATOMIC VELOCITIES ### velocity all create ${T} 12345 dist gaussian rot yes mom yes ### SPECIFY ENSEMBLE ### timestep ${timestep} fix nve all nve ### THERMODYNAMIC OUTPUT CONTROL ### thermo_style custom time etotal temp press thermo 10 ### RECORD TRAJECTORY ### dump traj all custom 1000 output-1 id x y z ### SPECIFY TIMESTEP ### ### RUN SIMULATION TO MELT CRYSTAL ### run 10000 reset_timestep 0 unfix nve ### BRING SYSTEM TO REQUIRED STATE ### variable tdamp equal ${timestep}*100 fix nvt all nvt temp ${T} ${T} ${tdamp} run 10000 reset_timestep 0 ### MEASURE SYSTEM STATE ### thermo_style custom step etotal temp density atoms variable atoms equal atoms variable atoms2 equal atoms*atoms variable temp equal temp variable temp2 equal temp*temp variable energy equal etotal variable energy2 equal etotal*etotal fix aves all ave/time 100 1000 100000 v_dens v_temp v_temp2 v_energy v_energy2 v_atoms2 run 100000 variable avedens equal f_aves[1] variable avetemp2 equal f_aves[3] variable aveenergy equal f_aves[4] variable aveenergy2 equal f_aves[5] variable aveatoms2 equal f_aves[6] print "Averages" print "--------" print "Density: ${avedens}" print "Temperature2: ${avetemp2}" print "aveenergy: ${aveenergy}" print "aveenergy2: ${aveenergy2}" print "aveatoms2: ${aveatoms2}"