LAMMPS (09 Jan 2020) # 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 create_atoms CPU = 0.000325 secs 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 ... 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 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/2d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 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 0.149596 on 1 procs for 1000 steps with 800 atoms Performance: 2887777.748 tau/day, 6684.671 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092428 | 0.092428 | 0.092428 | 0.0 | 61.79 Neigh | 0.040435 | 0.040435 | 0.040435 | 0.0 | 27.03 Comm | 0.003456 | 0.003456 | 0.003456 | 0.0 | 2.31 Output | 0.000191 | 0.000191 | 0.000191 | 0.0 | 0.13 Modify | 0.009599 | 0.009599 | 0.009599 | 0.0 | 6.42 Other | | 0.003487 | | | 2.33 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 min_style cg minimize 0.0 1.0e-6 10000 10000 Per MPI rank memory allocation (min/avg/max) = 4.183 | 4.183 | 4.183 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 1500 3.3256788 -2.916974 0 0.4045477 1.7981449 1550 3.3256788 -2.9169794 0 0.40454227 1.8023577 1600 3.3256788 -2.9169795 0 0.40454213 1.8030228 1650 3.3256788 -2.9169795 0 0.40454213 1.8030432 1700 3.3256788 -2.9169795 0 0.40454213 1.8030396 1750 3.3256788 -2.9169795 0 0.40454213 1.8030394 1800 3.3256788 -2.9169795 0 0.40454213 1.8030395 1803 3.3256788 -2.9169795 0 0.40454213 1.8030395 Loop time of 0.293121 on 1 procs for 803 steps with 800 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -0.790781812776 -2.91697954354 -2.91697954354 Force two-norm initial, final = 1905.47 9.82516e-07 Force max component initial, final = 343.392 3.01878e-07 Final line search alpha, max atom move = 1 3.01878e-07 Iterations, force evaluations = 803 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24243 | 0.24243 | 0.24243 | 0.0 | 82.71 Neigh | 0.016566 | 0.016566 | 0.016566 | 0.0 | 5.65 Comm | 0.00342 | 0.00342 | 0.00342 | 0.0 | 1.17 Output | 0.000318 | 0.000318 | 0.000318 | 0.0 | 0.11 Modify | 0.005032 | 0.005032 | 0.005032 | 0.0 | 1.72 Other | | 0.02536 | | | 8.65 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