LAMMPS (21 May 2008) # Graphite layer LJ units metal boundary p p p atom_style atomic read_data data.in orthogonal box = (0 0 0) to (86.142 89.5214 100) 1 by 2 by 2 processor grid 2940 atoms mass * 12.0107 pair_style lj/cut 12.0 pair_coeff * * 0.002413 3.4 pair_modify shift yes neighbor 5.0 bin neigh_modify delay 0 every 1 check yes thermo 1 thermo_style custom step temp ke pe etotal dump 1 all custom 1 min.dump tag type xu yu zu minimize 0.0 1.0e-5 100 100 Memory usage per processor = 3.59101 Mbytes Step Temp KinEng PotEng TotEng 0 0 0 1494603.1 1494603.1 1 0 0 1494595.8 1494595.8 2 0 0 1494594.4 1494594.4 3 0 0 1494593.8 1494593.8 4 0 0 1494593.7 1494593.7 5 0 0 1494593.7 1494593.7 6 0 0 1494593.6 1494593.6 7 0 0 1494593.6 1494593.6 8 0 0 1494593.6 1494593.6 9 0 0 1494593.6 1494593.6 Loop time of 1.03962 on 4 procs for 9 steps with 2940 atoms Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = 1494603.09966 1494593.63732 1494593.63494 Force two-norm initial, final = 1068.07 10.157 Force max component initial, final = 40.608 0.799706 Final line search alpha, max atom move = 6.79469e-05 5.43375e-05 Iterations, force evaluations = 9 104 Pair time (%) = 0.45932 (44.1815) Neigh time (%) = 0 (0) Comm time (%) = 0.498611 (47.9609) Outpt time (%) = 0.060264 (5.79673) Other time (%) = 0.0214256 (2.06091) Nlocal: 735 ave 1470 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 2805.5 ave 3541 max 2070 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 123480 ave 246960 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 493920 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 write_restart min.r