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) # 2d Lennard-Jones melt units lj atom_style atomic dimension 2 lattice sq 0.5 Lattice spacing in x,y,z = 1.4142136 1.4142136 1.4142136 region box block 0 50 0 50 -0.5 0.5 create_box 1 box Created orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678) 4 by 3 by 1 MPI processor grid create_atoms 1 box Created 2500 atoms using lattice units in orthogonal box = (0 0 -0.70710678) to (70.710678 70.710678 0.70710678) 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 fix 2 all enforce2d # load balancing comm_style tiled fix 100 all balance 100 0.9 rcb # fix ave/grid fix ave all ave/grid 10 10 100 10 10 1 vx vy # dump grid compute ave all property/grid 10 10 1 id ix iy #dump ave all grid 100 tmp.dump.2d # c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*] #dump_modify ave sort 1 #dump vtk1 all grid/vtk 100 tmp.dump1.2d.*.vtr f_ave:grid:count #dump vtk2 all grid/vtk 100 tmp.dump2.2d.*.vtr f_ave:grid:data[2] #dump 10 all image 100 tmp.image.*.2d.png type type # zoom 1.6 grid f_ave:grid:count adiam 0.6 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 = 51 51 2 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) = 2.546 | 2.573 | 2.595 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1.44 -0.99804687 0 0.44137713 -0.58692863 5000 100 1.5598149 -1.1263538 0 0.43283708 1.5290994 5000 200 1.6032951 -1.1706712 0 0.43198254 1.3417115 5000 300 1.6027535 -1.1702899 0 0.43182248 1.3590294 5000 400 1.6099053 -1.1774853 0 0.43177606 1.3305193 5000 500 1.6163874 -1.184699 0 0.43104185 1.346977 5000 Loop time of 0.0234746 on 12 procs for 500 steps with 2500 atoms Performance: 9201451.891 tau/day, 21299.657 timesteps/s, 53.249 Matom-step/s 99.2% CPU use with 12 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0037768 | 0.006317 | 0.0074702 | 1.7 | 26.91 Neigh | 0.0010967 | 0.0013082 | 0.0014397 | 0.3 | 5.57 Comm | 0.0096964 | 0.011159 | 0.0145 | 1.7 | 47.54 Output | 9.5604e-05 | 0.00012067 | 0.00016341 | 0.0 | 0.51 Modify | 0.0034389 | 0.0039338 | 0.0041602 | 0.4 | 16.76 Other | | 0.0006358 | | | 2.71 Nlocal: 208.333 ave 210 max 207 min Histogram: 2 0 0 6 0 0 2 0 0 2 Nghost: 137.333 ave 155 max 121 min Histogram: 1 1 2 1 3 1 0 0 1 2 Neighs: 1207.25 ave 1253 max 1169 min Histogram: 2 1 2 0 3 1 0 0 1 2 Total # of neighbors = 14487 Ave neighs/atom = 5.7948 Neighbor list builds = 25 Dangerous builds not checked Total wall time: 0:00:00