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) 2 by 2 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) = 3.05 | 3.05 | 3.05 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 3.3136053 -0.77935264 0 2.5301106 15.833296 600 3.3888915 -0.85213737 0 2.532518 15.162759 700 3.2123636 -0.67641846 0 2.5319297 16.31059 800 3.3016408 -0.76570603 0 2.5318077 15.639259 900 3.4621697 -0.92610292 0 2.5317391 14.773473 1000 3.3058424 -0.77076863 0 2.5309414 15.708171 Loop time of 0.0582921 on 4 procs for 1000 steps with 800 atoms Performance: 7410953.152 tau/day, 17154.984 timesteps/s, 13.724 Matom-step/s 99.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026637 | 0.027853 | 0.02907 | 0.7 | 47.78 Neigh | 0.011437 | 0.011897 | 0.012315 | 0.4 | 20.41 Comm | 0.010576 | 0.012231 | 0.013977 | 1.5 | 20.98 Output | 0.00014878 | 0.00016013 | 0.00018733 | 0.0 | 0.27 Modify | 0.0025786 | 0.0027876 | 0.0030265 | 0.4 | 4.78 Other | | 0.003363 | | | 5.77 Nlocal: 200 ave 202 max 196 min Histogram: 1 0 0 0 0 0 0 0 2 1 Nghost: 170.25 ave 174 max 167 min Histogram: 1 0 1 0 0 1 0 0 0 1 Neighs: 1934.75 ave 1972 max 1873 min Histogram: 1 0 0 0 0 0 1 0 1 1 Total # of neighbors = 7739 Ave neighs/atom = 9.67375 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) = 3.05 | 3.05 | 3.05 Mbytes Step Temp E_pair E_mol TotEng Press 1000 0 -0.77076863 0 -0.77076863 12.920868 1050 0.083653926 -2.7201544 0 -2.636605 -0.44162879 1100 0.011699105 -2.8518728 0 -2.8401883 -1.2572628 1150 0.0016594974 -2.8681667 0 -2.8665092 -1.2558488 1200 0.0026980368 -2.8784907 0 -2.875796 -1.2511263 1250 0.0008594386 -2.8862787 0 -2.8854203 -1.270991 1300 0.0004852117 -2.8947348 0 -2.8942502 -1.2302856 1350 0.00022833499 -2.8958676 0 -2.8956396 -1.2327227 1400 0.00022142213 -2.8964897 0 -2.8962685 -1.2247236 1450 0.00050366367 -2.9020073 0 -2.9015043 -1.2414459 1500 0.00011983262 -2.9030554 0 -2.9029358 -1.2301595 1550 8.4362442e-05 -2.9032836 0 -2.9031993 -1.2021906 1600 7.443284e-06 -2.903524 0 -2.9035166 -1.1619222 1650 4.2650522e-05 -2.9035993 0 -2.9035567 -1.1621255 1700 0.00018025754 -2.9053069 0 -2.9051269 -1.144214 1750 2.2580576e-05 -2.9055246 0 -2.905502 -1.1307602 1800 3.8704621e-06 -2.905546 0 -2.9055421 -1.129084 1850 3.9781479e-08 -2.9055464 0 -2.9055464 -1.128623 1900 6.0336445e-09 -2.9055465 0 -2.9055465 -1.1284855 1950 1.297364e-11 -2.9055465 0 -2.9055465 -1.1284586 2000 3.5939211e-11 -2.9055465 0 -2.9055465 -1.128458 2050 2.1698591e-12 -2.9055465 0 -2.9055465 -1.1284609 2100 1.0656225e-13 -2.9055465 0 -2.9055465 -1.128461 2150 7.7665759e-15 -2.9055465 0 -2.9055465 -1.128461 2163 3.3402408e-15 -2.9055465 0 -2.9055465 -1.128461 Loop time of 0.0692895 on 4 procs for 1163 steps with 800 atoms 98.9% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -0.770768629298115 -2.90554646067937 -2.90554646067936 Force two-norm initial, final = 1950.9513 9.6790092e-07 Force max component initial, final = 374.09844 2.2251427e-07 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1163 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039105 | 0.040006 | 0.040578 | 0.3 | 57.74 Neigh | 0.0030772 | 0.0031564 | 0.0032276 | 0.1 | 4.56 Comm | 0.0091339 | 0.0098091 | 0.010809 | 0.6 | 14.16 Output | 0.00028287 | 0.00030287 | 0.00036173 | 0.0 | 0.44 Modify | 0.00054552 | 0.00055219 | 0.00056166 | 0.0 | 0.80 Other | | 0.01546 | | | 22.32 Nlocal: 200 ave 203 max 196 min Histogram: 1 0 0 0 1 0 0 0 1 1 Nghost: 172.5 ave 177 max 169 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 1747.75 ave 1807 max 1700 min Histogram: 2 0 0 0 0 0 0 1 0 1 Total # of neighbors = 6991 Ave neighs/atom = 8.73875 Neighbor list builds = 61 Dangerous builds = 0 Total wall time: 0:00:00