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 0.0691115 on 4 procs for 1000 steps with 800 atoms Performance: 6250771.625 tau/day, 14469.379 timesteps/s, 11.576 Matom-step/s 98.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025598 | 0.031066 | 0.036496 | 2.9 | 44.95 Neigh | 0.011382 | 0.012956 | 0.014628 | 1.3 | 18.75 Comm | 0.0099085 | 0.017098 | 0.024247 | 5.2 | 24.74 Output | 0.00018622 | 0.00019816 | 0.00023324 | 0.0 | 0.29 Modify | 0.0025323 | 0.0033153 | 0.0040692 | 1.3 | 4.80 Other | | 0.004478 | | | 6.48 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 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) = 3.05 | 3.05 | 3.05 Mbytes Step Temp E_pair E_mol TotEng Press 1000 0 -0.77076863 0 -0.77076863 12.920868 1050 0.029425801 -2.7837995 0 -2.7544105 -0.91265035 1100 0.0035231449 -2.8528488 0 -2.84933 -1.1511849 1150 0.0031637051 -2.8711955 0 -2.8680357 -1.16075 1200 0.0012062148 -2.8824506 0 -2.8812459 -1.1837055 1250 0.00035356707 -2.8859829 0 -2.8856297 -1.1775341 1300 0.00075859043 -2.888723 0 -2.8879654 -1.1849014 1350 4.8687662e-06 -2.8908226 0 -2.8908178 -1.1693525 1400 0.00083755794 -2.892401 0 -2.8915645 -1.1349122 1450 3.4684e-05 -2.8932582 0 -2.8932235 -1.1139077 1500 4.9563651e-06 -2.8933195 0 -2.8933145 -1.1150973 1550 3.149967e-06 -2.8933273 0 -2.8933242 -1.1146925 1600 0.00044803885 -2.8938475 0 -2.8934 -1.1217053 1650 3.5249002e-05 -2.8957503 0 -2.8957151 -1.1217117 1700 6.0429509e-06 -2.8958584 0 -2.8958524 -1.1158903 1750 1.0624612e-06 -2.8958725 0 -2.8958714 -1.1160435 1800 5.1701135e-07 -2.8958755 0 -2.895875 -1.1156156 1850 1.3227948e-07 -2.8958763 0 -2.8958762 -1.1146969 1900 1.6268711e-10 -2.8958764 0 -2.8958764 -1.1147189 1950 6.0017809e-10 -2.8958764 0 -2.8958764 -1.1146955 2000 3.5144916e-10 -2.8958764 0 -2.8958764 -1.1146714 2050 6.4922437e-11 -2.8958764 0 -2.8958764 -1.1146551 2100 2.7664729e-15 -2.8958764 0 -2.8958764 -1.114652 2150 7.9879731e-15 -2.8958764 0 -2.8958764 -1.1146519 2200 2.7566143e-15 -2.8958764 0 -2.8958764 -1.1146519 2228 7.9819661e-16 -2.8958764 0 -2.8958764 -1.1146519 Loop time of 0.069063 on 4 procs for 1228 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 -2.89587639446263 -2.89587639446264 Force two-norm initial, final = 1950.9513 8.4961194e-07 Force max component initial, final = 374.09844 4.831453e-07 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1228 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039436 | 0.04106 | 0.0428 | 0.6 | 59.45 Neigh | 0.0025317 | 0.0026358 | 0.002716 | 0.1 | 3.82 Comm | 0.0078136 | 0.0096314 | 0.011236 | 1.3 | 13.95 Output | 0.00023011 | 0.00024467 | 0.0002818 | 0.0 | 0.35 Modify | 0.00047355 | 0.00049452 | 0.0005093 | 0.0 | 0.72 Other | | 0.015 | | | 21.71 Nlocal: 200 ave 203 max 197 min Histogram: 1 0 0 0 0 2 0 0 0 1 Nghost: 174.25 ave 181 max 172 min Histogram: 3 0 0 0 0 0 0 0 0 1 Neighs: 1755 ave 1789 max 1706 min Histogram: 1 0 0 1 0 0 0 0 0 2 Total # of neighbors = 7020 Ave neighs/atom = 8.775 Neighbor list builds = 55 Dangerous builds = 0 Total wall time: 0:00:00