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) 2 by 2 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 = 2.06114 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 -0.77935264 0 2.5301106 15.833296 600 3.3888915 -0.85213742 0 2.532518 15.162759 700 3.2123632 -0.67641807 0 2.5319297 16.310592 800 3.3016497 -0.76571656 0 2.531806 15.639198 900 3.4621454 -0.9260857 0 2.531732 14.772965 1000 3.2803075 -0.74465936 0 2.5315477 15.835597 Loop time of 0.0822566 on 4 procs for 1000 steps with 800 atoms Pair time (%) = 0.032889 (39.9834) Neigh time (%) = 0.0120565 (14.6572) Comm time (%) = 0.0212089 (25.7839) Outpt time (%) = 0.00666136 (8.09826) Other time (%) = 0.00944078 (11.4772) Nlocal: 200 ave 202 max 198 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 170.25 ave 176 max 167 min Histogram: 1 0 2 0 0 0 0 0 0 1 Neighs: 1936.75 ave 1963 max 1896 min Histogram: 1 0 0 0 0 1 0 0 1 1 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 = 2.74779 Mbytes Step Temp E_pair E_mol TotEng Press 1000 3.2803075 -0.74465936 0 2.5315477 15.835597 1050 3.2803075 -2.8198371 0 0.45636995 1.6553949 1100 3.2803075 -2.8554989 0 0.42070813 1.6571551 1150 3.2803075 -2.8646695 0 0.41153758 1.7045388 1200 3.2803075 -2.8688213 0 0.40738582 1.6922085 1250 3.2803075 -2.8764988 0 0.39970826 1.6948532 1300 3.2803075 -2.8776606 0 0.39854651 1.6821387 1350 3.2803075 -2.8789379 0 0.39726915 1.6715024 1365 3.2803075 -2.879076 0 0.3971311 1.66923 Loop time of 0.117383 on 4 procs for 365 steps with 800 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -0.744659361981 -2.87907436106 -2.8790759758 Force two-norm initial, final = 2006.88 0.477401 Force max component initial, final = 395.193 0.0879763 Final line search alpha, max atom move = 0.00334856 0.000294593 Iterations, force evaluations = 365 1437 Pair time (%) = 0.0659144 (56.1533) Neigh time (%) = 0.00463283 (3.94676) Comm time (%) = 0.0184944 (15.7556) Outpt time (%) = 0.00752294 (6.40888) Other time (%) = 0.0208185 (17.7355) Nlocal: 200 ave 204 max 194 min Histogram: 1 0 0 0 0 1 0 0 0 2 Nghost: 171.75 ave 173 max 170 min Histogram: 1 0 0 1 0 0 0 0 0 2 Neighs: 1762.75 ave 1797 max 1711 min Histogram: 1 0 0 0 0 0 1 1 0 1 Total # of neighbors = 7051 Ave neighs/atom = 8.81375 Neighbor list builds = 78 Dangerous builds = 0