LAMMPS (5 Oct 2016) # 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 #dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5 #dump_modify 2 pad 4 #dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5 #dump_modify 3 pad 4 thermo 100 run 1000 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4 -> bins = 22 22 1 Memory usage per processor = 2.47843 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 -0.85213743 0 2.532518 15.162759 700 3.2123675 -0.67642318 0 2.5319289 16.310565 800 3.3016275 -0.76569171 0 2.5318087 15.639335 900 3.4639203 -0.92788002 0 2.5317104 14.765912 1000 3.3256788 -0.79078181 0 2.5307399 15.599298 Loop time of 0.201747 on 1 procs for 1000 steps with 800 atoms Performance: 2141296.412 tau/day, 4956.705 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12879 | 0.12879 | 0.12879 | 0.0 | 63.84 Neigh | 0.051049 | 0.051049 | 0.051049 | 0.0 | 25.30 Comm | 0.0043695 | 0.0043695 | 0.0043695 | 0.0 | 2.17 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.04 Modify | 0.011838 | 0.011838 | 0.011838 | 0.0 | 5.87 Other | | 0.005622 | | | 2.79 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 317 ave 317 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7743 ave 7743 max 7743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7743 Ave neighs/atom = 9.67875 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 = 3.60343 Mbytes Step Temp E_pair E_mol TotEng Press 1000 3.3256788 -0.79078181 0 2.5307399 15.599298 1050 3.3256788 -2.8361415 0 0.48538014 1.6090001 1100 3.3256788 -2.8661626 0 0.45535906 1.6175322 1150 3.3256788 -2.8783275 0 0.44319421 1.6293715 1200 3.3256788 -2.8838202 0 0.43770144 1.6393211 1250 3.3256788 -2.8956657 0 0.42585599 1.604841 1300 3.3256788 -2.9039122 0 0.41760945 1.6594733 1350 3.3256788 -2.9100776 0 0.4114441 1.7004165 1400 3.3256788 -2.9131297 0 0.40839199 1.7078217 1450 3.3256788 -2.9167506 0 0.40477104 1.7780477 1475 3.3256788 -2.9169436 0 0.4045781 1.7914542 Loop time of 0.231352 on 1 procs for 475 steps with 800 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -0.790781812776 -2.9169407756 -2.91694356781 Force two-norm initial, final = 1905.47 0.794548 Force max component initial, final = 343.392 0.268404 Final line search alpha, max atom move = 0.347566 0.0932881 Iterations, force evaluations = 475 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18807 | 0.18807 | 0.18807 | 0.0 | 81.29 Neigh | 0.02088 | 0.02088 | 0.02088 | 0.0 | 9.03 Comm | 0.0028048 | 0.0028048 | 0.0028048 | 0.0 | 1.21 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.03 Modify | 0.0020773 | 0.0020773 | 0.0020773 | 0.0 | 0.90 Other | | 0.01745 | | | 7.54 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 329 ave 329 max 329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6957 ave 6957 max 6957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6957 Ave neighs/atom = 8.69625 Neighbor list builds = 85 Dangerous builds = 0 Total wall time: 0:00:00