LAMMPS (7 Jul 2009) # 2d Lennard-Jones melt and subsequent energy minimization units lj dimension 2 atom_style atomic lattice sq2 0.8442 Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 region box block 0 20 0 20 -0.1 0.1 create_box 1 box Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) 1 by 1 by 1 processor grid create_atoms 1 box Created 800 atoms mass 1 1.0 velocity all create 5.0 87287 loop geom pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 pair_modify shift yes neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 all nve fix 2 all enforce2d dump 1 all atom 100 dump.min thermo 100 run 1000 Memory usage per processor = 1.70423 Mbytes Step Temp E_pair E_mol TotEng Press 0 5 -2.461717 0 2.532033 5.0190509 100 3.2788864 -0.74311698 0 2.5316708 15.912832 200 3.3041082 -0.77000277 0 2.5299752 15.602653 300 3.3840228 -0.84859211 0 2.5312006 15.188203 400 3.3916063 -0.85694601 0 2.5304208 15.383853 500 3.3136052 -0.77935263 0 2.5301106 15.833296 600 3.3888915 -0.85213741 0 2.532518 15.162759 700 3.2123658 -0.67642058 0 2.5319297 16.31058 800 3.3016845 -0.76574803 0 2.5318094 15.639063 900 3.4631643 -0.92710879 0 2.5317266 14.770503 1000 3.3142629 -0.77918518 0 2.5309349 15.655215 Loop time of 0.347681 on 1 procs for 1000 steps with 800 atoms Pair time (%) = 0.231485 (66.5796) Neigh time (%) = 0.0640256 (18.4151) Comm time (%) = 0.00844383 (2.42862) Outpt time (%) = 0.0124822 (3.59012) Other time (%) = 0.0312445 (8.98655) Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7741 ave 7741 max 7741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7741 Ave neighs/atom = 9.67625 Neighbor list builds = 203 Dangerous builds = 0 neigh_modify delay 0 every 1 check yes dump_modify 1 every 25 thermo 50 minimize 1.0e-6 0.001 1000 10000 Memory usage per processor = 2.39088 Mbytes Step Temp E_pair E_mol TotEng Press 1000 3.3142629 -0.77918518 0 2.5309349 15.655215 1050 3.3142629 -2.8174407 0 0.49267933 1.6822296 1100 3.3142629 -2.861848 0 0.44827203 1.6310185 1150 3.3142629 -2.8703989 0 0.4397212 1.6365187 1200 3.3142629 -2.8767671 0 0.433353 1.5906071 1250 3.3142629 -2.8943976 0 0.41572246 1.5744935 1300 3.3142629 -2.9007186 0 0.40940147 1.6309092 1311 3.3142629 -2.9007796 0 0.40934051 1.632784 Loop time of 0.452104 on 1 procs for 311 steps with 800 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -0.779185181879 -2.90077747697 -2.90077956617 Force two-norm initial, final = 1916.37 0.588145 Force max component initial, final = 301.855 0.143685 Final line search alpha, max atom move = 0.00336226 0.000483107 Iterations, force evaluations = 311 1065 Pair time (%) = 0.371798 (82.2373) Neigh time (%) = 0.0210452 (4.65495) Comm time (%) = 0.00599194 (1.32534) Outpt time (%) = 0.0146515 (3.24075) Other time (%) = 0.0386171 (8.54165) Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 321 ave 321 max 321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7027 Ave neighs/atom = 8.78375 Neighbor list builds = 67 Dangerous builds = 0