LAMMPS (3 Nov 2022) 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 = 2.87 2.87 2.87 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 = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7) 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 = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7) create_atoms CPU = 0.002 seconds mass 1 55.845 pair_style eam/fs pair_coeff * * FeVoter-ChenRecheck.fs Fe Reading eam/fs potential file FeVoter-ChenRecheck.fs with DATE: 2016-04-04 neighbor 2.0 bin neigh_modify every 5 delay 0 check yes fix 1 all nve fix twotemp all ttm/grid 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" # dump output #compute 1 all property/grid 10 10 10 id ix iy iz #dump 1 all grid 100 tmp.dump c_1:grid:data[*] f_twotemp:grid:data #dump_modify 1 sort 1 #compute 10 all property/grid 10 10 10 id xc yc zc #fix ave all ave/grid 10 10 100 10 10 10 f_twotemp:grid:data #dump ave all grid 100 tmp.dump.ave # c_10:grid:data[*] f_ave:grid:data #dump_modify ave sort id #dump vtk all grid/vtk 100 tmp.dump.*.vtk f_ave:grid:data #dump_modify vtk sort id buffer no # run simulation 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) = 10.99 | 10.99 | 10.99 Mbytes Step Temp TotEng f_twotemp[1] f_twotemp[2] 0 0 -68483.52254543516 371.9188105082105 0 100 17.01353086098387 -68446.50228930202 334.6217068813629 0.3763710887774046 200 27.91331236535322 -68413.16008042906 301.3181773007303 0.3165912892484031 300 32.20115656493125 -68383.19634217303 271.3756381838045 0.2901111802983097 400 33.46056398887347 -68355.73057141017 243.9344715501159 0.2548133388123378 500 35.5346204243821 -68331.63060947017 219.84946888619 0.2388591367999414 600 40.61692458441596 -68309.36124792948 197.5527667607886 0.3056696014124338 700 46.20303146200326 -68290.12727395598 178.3775768561405 0.1982123493608406 800 50.4375018189932 -68272.72651051797 160.995046695269 0.1708386295858845 900 52.17011714635106 -68257.85059865142 146.1567281868867 0.1032829304640776 1000 53.49296457217382 -68244.38715993936 132.7166474251702 0.06428993394665769 Loop time of 5.99191 on 1 procs for 1000 steps with 16000 atoms Performance: 1.442 ns/day, 16.644 hours/ns, 166.892 timesteps/s, 2.670 Matom-step/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3136 | 5.3136 | 5.3136 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035738 | 0.035738 | 0.035738 | 0.0 | 0.60 Output | 0.00049119 | 0.00049119 | 0.00049119 | 0.0 | 0.01 Modify | 0.62365 | 0.62365 | 0.62365 | 0.0 | 10.41 Other | | 0.01844 | | | 0.31 Nlocal: 16000 ave 16000 max 16000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13449 ave 13449 max 13449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:06