LAMMPS (10 Jan 2012) # 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 MPI 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 = 2.06282 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 3.2123662 -0.67642106 0 2.5319297 16.310578 800 3.3016847 -0.76574936 0 2.5318082 15.639067 900 3.463125 -0.92707601 0 2.5317201 14.770608 1000 3.3134849 -0.7783474 0 2.5309957 15.658702 Loop time of 0.202955 on 1 procs for 1000 steps with 800 atoms Pair time (%) = 0.127084 (62.6168) Neigh time (%) = 0.0454805 (22.4091) Comm time (%) = 0.00529456 (2.60874) Outpt time (%) = 0.00619006 (3.04997) Other time (%) = 0.0189059 (9.31531) 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: 7747 ave 7747 max 7747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7747 Ave neighs/atom = 9.68375 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 = 2.74947 Mbytes Step Temp E_pair E_mol TotEng Press 1000 3.3134849 -0.7783474 0 2.5309957 15.658702 1050 3.3134849 -2.808351 0 0.50099208 1.7334413 1100 3.3134849 -2.8586611 0 0.45068195 1.6058414 1150 3.3134849 -2.8712625 0 0.43808058 1.6049732 1200 3.3134849 -2.8785429 0 0.43080018 1.5883814 1250 3.3134849 -2.8832131 0 0.42612994 1.6155122 1300 3.3134849 -2.8882533 0 0.42108976 1.6323994 1350 3.3134849 -2.8953262 0 0.41401689 1.5991374 1365 3.3134849 -2.895477 0 0.41386606 1.5988878 Loop time of 0.287008 on 1 procs for 365 steps with 800 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -0.778347402608 -2.89547454669 -2.89547702741 Force two-norm initial, final = 1921.37 0.684479 Force max component initial, final = 298.456 0.229696 Final line search alpha, max atom move = 0.00501944 0.00115295 Iterations, force evaluations = 365 1305 Pair time (%) = 0.23213 (80.8794) Neigh time (%) = 0.0182872 (6.37167) Comm time (%) = 0.00441384 (1.53788) Outpt time (%) = 0.00858235 (2.99029) Other time (%) = 0.0235941 (8.22073) Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 319 ave 319 max 319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7040 Ave neighs/atom = 8.8 Neighbor list builds = 83 Dangerous builds = 0