LAMMPS (3 Nov 2022) WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:528) # 3d Lennard-Jones melt units lj atom_style atomic lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 region box block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) create_atoms CPU = 0.000 seconds mass 1 1.0 velocity all create 1.44 87287 loop geom pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 neighbor 0.3 bin neigh_modify delay 0 every 20 check no fix 1 all nve # load balancing comm_style tiled fix 100 all balance 100 0.9 rcb # fix ave/grid fix ave all ave/grid 10 10 100 5 5 5 vx vy vz # dump grid compute ave all property/grid 5 5 5 id ix iy #dump ave all grid 100 tmp.dump.3d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] #dump_modify ave sort 1 #dump vtk1 all grid/vtk 100 tmp.dump1.3d.*.vtr f_ave:grid:count #dump vtk2 all grid/vtk 100 tmp.dump2.3d.*.vtr f_ave:grid:data[*] #dump 10 all image 100 tmp.image.*.3d.png type type # grid f_ave:grid:count view 60 -30 shiny 0.0 # subbox yes 0.01 # run thermo 100 run 500 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 20 steps, delay = 0 steps, check = no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 12 12 12 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/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 2.748 | 2.797 | 2.844 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1.44 -6.7733681 0 -4.6139081 -5.0199732 4738.2137 100 0.75715334 -5.7581426 0 -4.6226965 0.20850222 4738.2137 200 0.75139921 -5.7500924 0 -4.6232753 0.25362795 4738.2137 300 0.73979146 -5.7326964 0 -4.6232866 0.37781798 4738.2137 400 0.73834687 -5.7300319 0 -4.6227884 0.41282909 4738.2137 500 0.72941121 -5.7153612 0 -4.6215179 0.49793402 4738.2137 Loop time of 0.198482 on 4 procs for 500 steps with 4000 atoms Performance: 1088259.442 tau/day, 2519.119 timesteps/s, 10.076 Matom-step/s 96.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13322 | 0.13586 | 0.13838 | 0.5 | 68.45 Neigh | 0.027201 | 0.027464 | 0.027811 | 0.1 | 13.84 Comm | 0.025899 | 0.028681 | 0.031618 | 1.4 | 14.45 Output | 7.6799e-05 | 8.8378e-05 | 0.00011635 | 0.0 | 0.04 Modify | 0.0050217 | 0.0051246 | 0.0053789 | 0.2 | 2.58 Other | | 0.001269 | | | 0.64 Nlocal: 1000 ave 1002 max 998 min Histogram: 1 0 0 0 0 2 0 0 0 1 Nghost: 2797.75 ave 2810 max 2790 min Histogram: 1 0 1 1 0 0 0 0 0 1 Neighs: 37470.8 ave 38366 max 36995 min Histogram: 2 0 0 1 0 0 0 0 0 1 Total # of neighbors = 149883 Ave neighs/atom = 37.47075 Neighbor list builds = 25 Dangerous builds not checked Total wall time: 0:00:00