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 0.0646371 on 4 procs for 1000 steps with 800 atoms Performance: 6683472.816 tau/day, 15471.002 timesteps/s, 12.377 Matom-step/s 98.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025847 | 0.029793 | 0.033603 | 2.0 | 46.09 Neigh | 0.011493 | 0.012469 | 0.013579 | 0.8 | 19.29 Comm | 0.010023 | 0.01505 | 0.020056 | 3.7 | 23.28 Output | 0.00015319 | 0.00016313 | 0.00019165 | 0.0 | 0.25 Modify | 0.0026351 | 0.0031524 | 0.003629 | 0.8 | 4.88 Other | | 0.00401 | | | 6.20 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 abcfire yes 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 yes 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 0.26465055 -2.744684 0 -2.4803643 -0.39570248 1100 0.0053281611 -2.8502722 0 -2.8449507 -1.1606738 1150 0.002637222 -2.8654223 0 -2.8627883 -1.1411703 1200 0.0015789154 -2.8746856 0 -2.8731087 -1.1937385 1250 0.0023766806 -2.8834318 0 -2.881058 -1.2198605 1300 0.0015336981 -2.8866039 0 -2.8850721 -1.2109933 1350 0.00015176903 -2.8875392 0 -2.8873876 -1.1828491 1400 5.4773086e-05 -2.8889487 0 -2.888894 -1.1862371 1450 0.00053301301 -2.8902054 0 -2.8896731 -1.1853663 1500 0.00043943501 -2.8918542 0 -2.8914153 -1.1866339 1550 0.00017475417 -2.8932154 0 -2.8930409 -1.1558527 1600 0.00024353417 -2.894443 0 -2.8941998 -1.1136613 1650 0.00017834227 -2.8949055 0 -2.8947274 -1.1195939 1700 3.5296972e-05 -2.8958079 0 -2.8957726 -1.1083821 1750 1.6993885e-05 -2.8958857 0 -2.8958688 -1.0943023 1800 2.5238245e-05 -2.8959335 0 -2.8959083 -1.0709636 1850 1.7799055e-05 -2.895965 0 -2.8959472 -1.0446985 1900 1.4910361e-06 -2.8959814 0 -2.8959799 -1.0288082 1950 1.124192e-07 -2.8959821 0 -2.8959819 -1.0288506 2000 1.6398923e-08 -2.8959823 0 -2.8959823 -1.0291257 2050 2.976319e-09 -2.8959823 0 -2.8959823 -1.029309 2100 3.5339898e-10 -2.8959823 0 -2.8959823 -1.0293985 2150 2.3914385e-11 -2.8959823 0 -2.8959823 -1.0294339 2200 1.1908291e-11 -2.8959823 0 -2.8959823 -1.0294308 2250 3.0756423e-13 -2.8959823 0 -2.8959823 -1.029421 2300 8.3597611e-14 -2.8959823 0 -2.8959823 -1.0294217 2350 6.469418e-14 -2.8959823 0 -2.8959823 -1.0294225 2400 2.4505141e-14 -2.8959823 0 -2.8959823 -1.0294232 2447 5.0725805e-19 -2.8959823 0 -2.8959823 -1.0294236 Loop time of 0.0812611 on 4 procs for 1447 steps with 800 atoms 99.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -0.770768629298115 -2.89598229843579 -2.89598229843579 Force two-norm initial, final = 1950.9513 3.023984e-07 Force max component initial, final = 374.09844 6.9177905e-08 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1447 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047767 | 0.049063 | 0.050108 | 0.4 | 60.38 Neigh | 0.0029093 | 0.0030447 | 0.0031084 | 0.1 | 3.75 Comm | 0.009965 | 0.011049 | 0.012354 | 0.9 | 13.60 Output | 0.00027427 | 0.00029437 | 0.00034693 | 0.0 | 0.36 Modify | 0.00057328 | 0.00059286 | 0.00061004 | 0.0 | 0.73 Other | | 0.01722 | | | 21.19 Nlocal: 200 ave 204 max 196 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 170.75 ave 175 max 167 min Histogram: 1 0 0 1 0 1 0 0 0 1 Neighs: 1751 ave 1813 max 1655 min Histogram: 1 0 0 0 0 1 0 0 0 2 Total # of neighbors = 7004 Ave neighs/atom = 8.755 Neighbor list builds = 60 Dangerous builds = 0 Total wall time: 0:00:00