LAMMPS (22 Dec 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # 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 = 1.5391903 1.5391903 1.5391903 region box block 0 20 0 20 -0.1 0.1 create_box 1 box Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 800 atoms using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903) create_atoms CPU = 0.000 seconds 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 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 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 0.171947 on 1 procs for 1000 steps with 800 atoms Performance: 2512398.512 tau/day, 5815.737 timesteps/s, 4.653 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10856 | 0.10856 | 0.10856 | 0.0 | 63.13 Neigh | 0.044014 | 0.044014 | 0.044014 | 0.0 | 25.60 Comm | 0.0042309 | 0.0042309 | 0.0042309 | 0.0 | 2.46 Output | 0.00030427 | 0.00030427 | 0.00030427 | 0.0 | 0.18 Modify | 0.010256 | 0.010256 | 0.010256 | 0.0 | 5.96 Other | | 0.004584 | | | 2.67 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 fire min_modify alpha0 0.10 integrator verlet minimize 0.0 1.0e-6 10000 10000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.1 0.99 10 0.02 verlet yes no Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes Step Temp E_pair E_mol TotEng Press 1000 0 -0.79078181 0 -0.79078181 12.79527 1050 0.078268931 -2.7183168 0 -2.6401457 -0.41989487 1100 0.0041272325 -2.843344 0 -2.839222 -1.3055655 1150 0.0050029044 -2.8770425 0 -2.8720459 -1.270977 1200 0.0025368218 -2.8883676 0 -2.8858339 -1.2772875 1250 0.00052248085 -2.8935826 0 -2.8930608 -1.2649988 1300 0.0027712804 -2.898842 0 -2.8960742 -1.2669316 1350 0.00058765348 -2.9014204 0 -2.9008335 -1.2598231 1400 0.00010378673 -2.9041687 0 -2.9040651 -1.2413645 1450 0.00023627389 -2.9048032 0 -2.9045672 -1.2352329 1500 5.2020247e-05 -2.9057308 0 -2.9056788 -1.2239923 1550 1.6800749e-05 -2.9058345 0 -2.9058177 -1.2182086 1600 2.5535502e-07 -2.9058623 0 -2.905862 -1.2165945 1650 9.0070188e-07 -2.905866 0 -2.9058651 -1.2161655 1700 5.2795357e-07 -2.905868 0 -2.9058674 -1.2150157 1750 6.4210837e-07 -2.9058696 0 -2.9058689 -1.2132824 1800 2.5157801e-08 -2.9058697 0 -2.9058697 -1.2132316 1850 5.8718638e-09 -2.9058697 0 -2.9058697 -1.213182 1900 2.0591585e-09 -2.9058697 0 -2.9058697 -1.2131855 1950 6.7576932e-12 -2.9058697 0 -2.9058697 -1.2131761 2000 2.4998566e-13 -2.9058697 0 -2.9058697 -1.2131762 2050 8.7057136e-15 -2.9058697 0 -2.9058697 -1.2131761 2100 2.5253484e-15 -2.9058697 0 -2.9058697 -1.2131761 2117 2.1356326e-15 -2.9058697 0 -2.9058697 -1.2131761 Loop time of 0.203389 on 1 procs for 1117 steps with 800 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -0.790781812776473 -2.90586971958912 -2.9058697195891 Force two-norm initial, final = 1905.4669 9.9910235e-07 Force max component initial, final = 343.39191 4.5108834e-07 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1117 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15606 | 0.15606 | 0.15606 | 0.0 | 76.73 Neigh | 0.010678 | 0.010678 | 0.010678 | 0.0 | 5.25 Comm | 0.002841 | 0.002841 | 0.002841 | 0.0 | 1.40 Output | 0.00034344 | 0.00034344 | 0.00034344 | 0.0 | 0.17 Modify | 0.0020471 | 0.0020471 | 0.0020471 | 0.0 | 1.01 Other | | 0.03142 | | | 15.45 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7000 Ave neighs/atom = 8.75 Neighbor list builds = 54 Dangerous builds = 0 Total wall time: 0:00:00