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 0.0572052 on 4 procs for 1000 steps with 800 atoms Performance: 7551766.969 tau/day, 17480.942 timesteps/s, 13.985 Matom-step/s 98.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02589 | 0.026828 | 0.027637 | 0.4 | 46.90 Neigh | 0.012765 | 0.013029 | 0.013318 | 0.2 | 22.78 Comm | 0.010211 | 0.011293 | 0.012482 | 0.8 | 19.74 Output | 0.00014897 | 0.00015955 | 0.00018866 | 0.0 | 0.28 Modify | 0.0025569 | 0.0026675 | 0.0027959 | 0.2 | 4.66 Other | | 0.003228 | | | 5.64 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 cg minimize 0.0 1.0e-6 10000 10000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 4.175 | 4.175 | 4.175 Mbytes Step Temp E_pair E_mol TotEng Press 1000 3.3058424 -0.77076863 0 2.5309414 15.708171 1050 3.3058424 -2.8318266 0 0.46988351 1.5980106 1100 3.3058424 -2.8658339 0 0.43587618 1.7013061 1150 3.3058424 -2.8788056 0 0.42290443 1.6855503 1200 3.3058424 -2.8831122 0 0.41859789 1.6869035 1250 3.3058424 -2.8877971 0 0.413913 1.7276622 1300 3.3058424 -2.8887969 0 0.41291311 1.7424655 1350 3.3058424 -2.8888255 0 0.4128846 1.741987 1400 3.3058424 -2.888826 0 0.41288406 1.7425591 1450 3.3058424 -2.8888261 0 0.41288392 1.7429221 1500 3.3058424 -2.8888261 0 0.41288392 1.7429492 1550 3.3058424 -2.8888261 0 0.41288392 1.7429552 1600 3.3058424 -2.8888261 0 0.41288392 1.7429557 1650 3.3058424 -2.8888261 0 0.41288392 1.7429557 1652 3.3058424 -2.8888261 0 0.41288392 1.7429557 Loop time of 0.0728828 on 4 procs for 652 steps with 800 atoms 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -0.770768629298115 -2.88882614666143 -2.88882614666143 Force two-norm initial, final = 1950.9513 9.2917037e-07 Force max component initial, final = 374.09844 1.7586322e-07 Final line search alpha, max atom move = 1 1.7586322e-07 Iterations, force evaluations = 652 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044233 | 0.04451 | 0.044643 | 0.1 | 61.07 Neigh | 0.0033751 | 0.0034632 | 0.0035196 | 0.1 | 4.75 Comm | 0.0099763 | 0.010111 | 0.010384 | 0.2 | 13.87 Output | 0.00013929 | 0.00015198 | 0.00018541 | 0.0 | 0.21 Modify | 0.00058157 | 0.00060345 | 0.00062563 | 0.0 | 0.83 Other | | 0.01404 | | | 19.27 Nlocal: 200 ave 202 max 196 min Histogram: 1 0 0 0 0 0 1 0 0 2 Nghost: 172.5 ave 175 max 169 min Histogram: 1 0 0 1 0 0 0 0 0 2 Neighs: 1757 ave 1793 max 1721 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 7028 Ave neighs/atom = 8.785 Neighbor list builds = 59 Dangerous builds = 0 Total wall time: 0:00:00