LAMMPS (4 May 2011) # Run NVE for long time high Temp to equilibrate units lj atom_style bond neighbor 0.3 bin neigh_modify delay 0 one 50000 page 500000 communicate single vel yes read_data coord.melt.changebox 1 = max bonds/atom orthogonal box = (9.20788 9.20788 10.7938) to (50.7921 50.7921 63.4901) 1 by 1 by 1 processor grid 78724 atoms 67626 bonds 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors group NP type 2 3584 atoms in group NP group medium type 1 75140 atoms in group medium neigh_modify exclude molecule NP velocity medium create 5.5 235820 dist gaussian bond_style fene special_bonds lj 0 1 1 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors bond_coeff 1 30 10 1.0 1.0 pair_style hybrid/overlay lj/cut 1.12246 dpd/tstat 5.0 5.0 3.0 482748 pair_coeff 1 1 lj/cut 1.0 1.0 pair_coeff 1 2 lj/cut 1.0 1.0 pair_coeff 2 2 lj/cut 1.0 1.0 pair_coeff * * dpd/tstat 0.1 fix 1 NP rigid molecule 64 rigid bodies with 3584 atoms fix 2 medium nve thermo 500 thermo_style custom step temp etotal pe ke press vol timestep 0.001 dump 1 all custom 1000 changebox.unwrap.dump id mol type xu yu zu dump 2 all custom 1000 changebox.wrap.dump id mol type x y z run 50000 Memory usage per processor = 52.3231 Mbytes Step Temp TotEng PotEng KinEng Press Volume 0 5.4906466 21.382358 13.508053 7.8743045 9.8315166 91124.937 500 3.9745938 21.680186 15.9801 5.7000867 15.19436 91124.937 1000 4.1332891 22.054304 16.126628 5.9276766 15.350909 91124.937 1500 4.2598005 22.390666 16.281556 6.1091103 15.749021 91124.937 2000 4.3820152 22.650668 16.366286 6.2843823 16.221383 91124.937 2500 4.4871837 22.883083 16.447875 6.4352077 16.317323 91124.937 3000 4.5446196 23.074864 16.557286 6.5175782 16.651304 91124.937 3500 4.6186684 23.242733 16.618959 6.6237739 16.685037 91124.937 4000 4.6761475 23.411199 16.704993 6.7062064 16.845519 91124.937 4500 4.7139212 23.541408 16.781029 6.7603788 17.098265 91124.937 5000 4.7694291 23.624842 16.784858 6.8399844 17.36839 91124.937 5500 4.8149355 23.712951 16.807705 6.9052466 17.108767 91124.937 6000 4.8334834 23.76653 16.834683 6.9318465 17.367119 91124.937