1LAMMPS (9 Oct 2020) 2 using 1 OpenMP thread(s) per MPI task 3# 3d Lennard-Jones melt 4 5units lj 6atom_style atomic 7 8lattice fcc 0.8442 9Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 10region box block 0 20 0 20 0 20 11create_box 1 box 12Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.591924 33.591924 33.591924) 13 1 by 2 by 2 MPI processor grid 14create_atoms 1 box 15Created 32000 atoms 16 create_atoms CPU = 0.001 seconds 17mass 1 1.0 18 19velocity all create 1.44 87287 loop geom 20 21pair_style lj/cut 2.5 22pair_coeff 1 1 1.0 1.0 2.5 23 24neighbor 0.3 bin 25neigh_modify delay 5 every 1 26 27fix 1 all nve 28 29run 100 30Neighbor list info ... 31 update every 1 steps, delay 5 steps, check yes 32 max neighbors/atom: 2000, page size: 100000 33 master list distance cutoff = 2.8 34 ghost atom cutoff = 2.8 35 binsize = 1.4, bins = 24 24 24 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 37 (1) pair lj/cut, perpetual 38 attributes: half, newton on 39 pair build: half/bin/atomonly/newton 40 stencil: half/bin/3d/newton 41 bin: standard 42Per MPI rank memory allocation (min/avg/max) = 6.881 | 6.881 | 6.881 Mbytes 43Step Temp E_pair E_mol TotEng Press 44 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 45 100 0.75745998 -5.7584998 0 -4.6223453 0.20729996 46Loop time of 0.452443 on 4 procs for 100 steps with 32000 atoms 47 48Performance: 95481.741 tau/day, 221.023 timesteps/s 4998.4% CPU use with 4 MPI tasks x 1 OpenMP threads 50 51MPI task timing breakdown: 52Section | min time | avg time | max time |%varavg| %total 53--------------------------------------------------------------- 54Pair | 0.31149 | 0.3132 | 0.31493 | 0.2 | 69.22 55Neigh | 0.1006 | 0.10164 | 0.10385 | 0.4 | 22.47 56Comm | 0.02195 | 0.025904 | 0.028603 | 1.6 | 5.73 57Output | 4.3631e-05 | 7.534e-05 | 0.00015879 | 0.0 | 0.02 58Modify | 0.0067751 | 0.0073788 | 0.0088398 | 1.0 | 1.63 59Other | | 0.004243 | | | 0.94 60 61Nlocal: 8000.00 ave 8041 max 7958 min 62Histogram: 2 0 0 0 0 0 0 0 0 2 63Nghost: 9011.00 ave 9065 max 8961 min 64Histogram: 1 1 0 0 0 0 0 1 0 1 65Neighs: 300794.0 ave 304843 max 297317 min 66Histogram: 1 0 0 1 1 0 0 0 0 1 67 68Total # of neighbors = 1203176 69Ave neighs/atom = 37.599250 70Neighbor list builds = 11 71Dangerous builds = 0 72Total wall time: 0:00:00 73