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 0.166825 on 1 procs for 1000 steps with 800 atoms Performance: 2589534.302 tau/day, 5994.292 timesteps/s, 4.795 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10544 | 0.10544 | 0.10544 | 0.0 | 63.21 Neigh | 0.042801 | 0.042801 | 0.042801 | 0.0 | 25.66 Comm | 0.0040957 | 0.0040957 | 0.0040957 | 0.0 | 2.46 Output | 0.00020386 | 0.00020386 | 0.00020386 | 0.0 | 0.12 Modify | 0.0099886 | 0.0099886 | 0.0099886 | 0.0 | 5.99 Other | | 0.004292 | | | 2.57 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 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 0.25 0.99 10 0.02 eulerimplicit 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 0.026844171 -2.7795211 0 -2.7527105 -0.87603277 1100 0.0034822073 -2.8529023 0 -2.8494245 -1.2124257 1150 0.00084660299 -2.8689784 0 -2.8681329 -1.2362805 1200 0.0009967823 -2.8772263 0 -2.8762307 -1.28655 1250 0.0010758855 -2.8815514 0 -2.8804769 -1.303279 1300 0.00011399318 -2.882746 0 -2.8826321 -1.3039894 1350 0.00028388563 -2.883437 0 -2.8831535 -1.2908703 1400 0.00022353385 -2.8845569 0 -2.8843337 -1.2643693 1450 0.0015226946 -2.8887978 0 -2.887277 -1.2320709 1500 0.00022561813 -2.8915678 0 -2.8913425 -1.1697703 1550 5.9249852e-05 -2.8923112 0 -2.892252 -1.1615121 1600 0.00018972029 -2.8929119 0 -2.8927224 -1.1452019 1650 0.00012294693 -2.893625 0 -2.8935022 -1.1273187 1700 2.4533874e-05 -2.8942091 0 -2.8941846 -1.128394 1750 3.3465755e-06 -2.8942294 0 -2.894226 -1.1283087 1800 7.0124485e-06 -2.894258 0 -2.894251 -1.1305794 1850 9.7380414e-08 -2.8953633 0 -2.8953632 -1.1291527 1900 1.8873136e-06 -2.8953851 0 -2.8953832 -1.1287951 1950 5.5360764e-07 -2.8953908 0 -2.8953903 -1.1283312 2000 1.5951105e-07 -2.8953919 0 -2.8953918 -1.1284779 2050 3.784896e-11 -2.895392 0 -2.895392 -1.1285203 2100 2.9496377e-11 -2.895392 0 -2.895392 -1.1285167 2150 1.4087868e-11 -2.895392 0 -2.895392 -1.128513 2200 2.0806472e-12 -2.895392 0 -2.895392 -1.1285108 2250 2.2248115e-15 -2.895392 0 -2.895392 -1.1285103 2300 1.8427298e-15 -2.895392 0 -2.895392 -1.1285103 2350 7.477719e-16 -2.895392 0 -2.895392 -1.1285104 2360 5.4639204e-16 -2.895392 0 -2.895392 -1.1285104 Loop time of 0.238952 on 1 procs for 1360 steps with 800 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -0.790781812776473 -2.89539200146472 -2.89539200146471 Force two-norm initial, final = 1905.4669 9.5765456e-07 Force max component initial, final = 343.39191 5.2855334e-07 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1360 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18732 | 0.18732 | 0.18732 | 0.0 | 78.39 Neigh | 0.010532 | 0.010532 | 0.010532 | 0.0 | 4.41 Comm | 0.003392 | 0.003392 | 0.003392 | 0.0 | 1.42 Output | 0.00042404 | 0.00042404 | 0.00042404 | 0.0 | 0.18 Modify | 0.0021713 | 0.0021713 | 0.0021713 | 0.0 | 0.91 Other | | 0.03511 | | | 14.69 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7007 Ave neighs/atom = 8.75875 Neighbor list builds = 56 Dangerous builds = 0 Total wall time: 0:00:00