LAMMPS (1 Oct 2006) # 2d Lennard-Jones melt and subsequent energy minimization units lj dimension 2 atom_style atomic lattice sq2 0.8442 region box block 0 20 0 20 -0.1 0.1 create_box 1 box Created box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) 1 by 1 by 1 processor grid create_atoms 1 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 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 dump_modify 1 scale no thermo 100 run 1000 Memory usage per processor = 1.47247 Mbytes Step Temp E_pair E_mol TotEng Press 0 5 -2.6248859 0 2.3657391 10.863748 100 3.3056095 -0.90010417 0 2.3993073 34.161569 200 3.3179673 -0.91237776 0 2.3993683 33.885931 300 3.2898718 -0.88383768 0 2.3998656 34.100539 400 3.3040789 -0.8979868 0 2.3998969 33.870872 500 3.3858715 -0.98323293 0 2.39629 33.00502 600 3.3016074 -0.89577327 0 2.3996436 34.094211 700 3.3530108 -0.94642681 0 2.4002971 33.706316 800 3.2765414 -0.87172188 0 2.398676 34.272332 900 3.4086632 -1.003472 0 2.3988 32.603903 1000 3.3011881 -0.89596181 0 2.3990365 34.054429 Loop time of 1.30303 on 1 procs for 1000 steps with 800 atoms Pair time (%) = 0.878404 (67.4122) Neigh time (%) = 0.219869 (16.8736) Comm time (%) = 0.035471 (2.72219) Outpt time (%) = 0.041925 (3.21749) Other time (%) = 0.127365 (9.7745) Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7777 ave 7777 max 7777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7777 Ave neighs/atom = 9.72125 Neighbor list builds = 204 Dangerous builds = 0 neigh_modify delay 0 every 1 check yes dump_modify 1 every 5 thermo 5 minimize 0.001 100 1000 Memory usage per processor = 1.96838 Mbytes Step Temp E_pair E_mol TotEng Press 1000 3.3011881 -0.89596181 0 2.3990365 34.054429 1005 3.3011881 -2.4630946 0 0.83190371 11.52248 1010 3.3011881 -2.7249285 0 0.57006988 7.0081459 1015 3.3011881 -2.8249196 0 0.47007872 5.2407114 1020 3.3011881 -2.8748561 0 0.42014222 4.4638989 1025 3.3011881 -2.9048388 0 0.39015958 4.0705858 1030 3.3011881 -2.9246339 0 0.37036444 3.8097613 1035 3.3011881 -2.941932 0 0.35306633 3.6545452 1036 3.3011881 -2.9434242 0 0.3515742 3.6268584 Loop time of 0.255988 on 1 procs for 36 steps with 800 atoms Minimization stats: E initial, next-to-last, final = -0.895962 -2.94193 -2.94342 Gradient 2-norm init/final= 1920.78 20.9992 Gradient inf-norm init/final= 304.283 9.61216 Iterations = 36 Force evaluations = 177 Pair time (%) = 0.182294 (71.2119) Neigh time (%) = 0.017308 (6.76125) Comm time (%) = 0.004652 (1.81727) Outpt time (%) = 0.028575 (11.1626) Other time (%) = 0.023159 (9.04691) Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7295 ave 7295 max 7295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7295 Ave neighs/atom = 9.11875 Neighbor list builds = 16 Dangerous builds = 0