LAMMPS (30 Jul 2021) units metal atom_style atomic boundary p p p variable latc equal 2.87 lattice bcc ${latc} lattice bcc 2.87 Lattice spacing in x,y,z = 2.8700000 2.8700000 2.8700000 variable xmax equal 10.0 variable xmin equal -10.0 variable ymax equal 10.0 variable ymin equal -10.0 variable zmax equal 10.0 variable zmin equal -10.0 region sim_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice region sim_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice region sim_box block -10 10 ${ymin} ${ymax} ${zmin} ${zmax} units lattice region sim_box block -10 10 -10 ${ymax} ${zmin} ${zmax} units lattice region sim_box block -10 10 -10 10 ${zmin} ${zmax} units lattice region sim_box block -10 10 -10 10 -10 ${zmax} units lattice region sim_box block -10 10 -10 10 -10 10 units lattice create_box 1 sim_box Created orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000) 1 by 2 by 2 MPI processor grid region atom_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice region atom_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax} units lattice region atom_box block -10 10 ${ymin} ${ymax} ${zmin} ${zmax} units lattice region atom_box block -10 10 -10 ${ymax} ${zmin} ${zmax} units lattice region atom_box block -10 10 -10 10 ${zmin} ${zmax} units lattice region atom_box block -10 10 -10 10 -10 ${zmax} units lattice region atom_box block -10 10 -10 10 -10 10 units lattice create_atoms 1 region atom_box Created 16000 atoms using lattice units in orthogonal box = (-28.700000 -28.700000 -28.700000) to (28.700000 28.700000 28.700000) create_atoms CPU = 0.002 seconds mass 1 55.845 include pot_iron.mod pair_style eam/fs pair_coeff * * FeVoter-ChenRecheck.fs Fe neighbor 2.0 bin neigh_modify every 5 delay 0 check yes fix 1 all nve fix twotemp all ttm 342785 1.2470e-5 0.087614 0.005365 29.5917 47.5679 58.4613 10 10 10 set 1800.0 compute pe all pe/atom compute ke all ke/atom timestep 0.0001 thermo 100 thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2] thermo_modify format float "%20.16g" run 1000 Neighbor list info ... update every 5 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.524 ghost atom cutoff = 6.524 binsize = 3.262, bins = 18 18 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eam/fs, 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) = 4.845 | 4.845 | 4.845 Mbytes Step Temp TotEng f_twotemp[1] f_twotemp[2] 0 0 -68483.52254530673 371.9188105082105 0 100 16.95536995775683 -68446.64765713879 334.7745598327934 0.3602932995006091 200 27.82619298359641 -68413.48663012494 301.6568409464845 0.2922875754523596 300 32.286609763559 -68383.41369945828 271.6030085280584 0.2698738824780399 400 33.33119316198579 -68356.74598240001 244.9747750036312 0.2061586600914007 500 35.14534756499593 -68332.73504057307 220.9328922343961 0.2800368538794571 600 39.58922469808519 -68311.03191758461 199.2602622784512 0.231030319616688 700 45.34652315787152 -68291.65247941406 179.9297699858465 0.1438135463248857 800 49.66707856481077 -68274.98092841901 163.2540575286428 0.1600890300738259 900 52.17692450487316 -68259.8031091165 148.1017576370546 0.1177316234407944 1000 54.24228199265477 -68245.58589458199 133.8816957314364 0.1314999893461338 Loop time of 5.03135 on 4 procs for 1000 steps with 16000 atoms Performance: 1.717 ns/day, 13.976 hours/ns, 198.754 timesteps/s 98.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1173 | 4.2634 | 4.3858 | 5.4 | 84.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2218 | 0.34547 | 0.49422 | 19.4 | 6.87 Output | 0.00031185 | 0.00036952 | 0.00044986 | 0.0 | 0.01 Modify | 0.39294 | 0.39605 | 0.39877 | 0.4 | 7.87 Other | | 0.02604 | | | 0.52 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 6329.00 ave 6329 max 6329 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 224000.0 ave 227436 max 220450 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 896000 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:05