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 1 by 1 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 = 0.005 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) = 10.97 | 10.97 | 10.97 Mbytes Step Temp TotEng f_twotemp[1] f_twotemp[2] 0 0 -68483.52254543516 371.9188105082105 0 100 17.01353086098387 -68446.50228930202 334.6217068813629 0.3763710887774045 200 27.91331236535322 -68413.16008042906 301.3181773007303 0.3165912892484031 300 32.20115656493127 -68383.19634217303 271.3756381838044 0.2901111802983097 400 33.46056398887347 -68355.73057141017 243.9344715501159 0.2548133388123376 500 35.5346204243821 -68331.63060947017 219.84946888619 0.2388591367999412 600 40.61692458441595 -68309.36124792948 197.5527667607885 0.3056696014124333 700 46.20303146200327 -68290.12727395596 178.3775768561404 0.1982123493608405 800 50.43750181899325 -68272.72651051797 160.995046695269 0.1708386295858842 900 52.1701171463511 -68257.85059865141 146.1567281868866 0.1032829304640773 1000 53.49296457217385 -68244.38715993935 132.7166474251701 0.06428993394665879 Loop time of 17.1447 on 1 procs for 1000 steps with 16000 atoms Performance: 0.504 ns/day, 47.624 hours/ns, 58.327 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.811 | 15.811 | 15.811 | 0.0 | 92.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094539 | 0.094539 | 0.094539 | 0.0 | 0.55 Output | 0.00093974 | 0.00093974 | 0.00093974 | 0.0 | 0.01 Modify | 1.1898 | 1.1898 | 1.1898 | 0.0 | 6.94 Other | | 0.04797 | | | 0.28 Nlocal: 16000.0 ave 16000 max 16000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13449.0 ave 13449 max 13449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 896000.0 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 56.000000 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:17