LAMMPS (30 Oct 2019) # fcc cobalt in a 3d periodic box clear units metal atom_style spin dimension 3 boundary p p p # necessary for the serial algorithm (sametag) atom_modify map array lattice fcc 3.54 Lattice spacing in x,y,z = 3.54 3.54 3.54 region box block 0.0 5.0 0.0 5.0 0.0 5.0 create_box 1 box Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms create_atoms CPU = 0.000470161 secs # setting mass, mag. moments, and interactions for fcc cobalt mass 1 58.93 #set group all spin/random 31 1.72 set group all spin 1.72 0.0 0.0 1.0 500 settings made for spin velocity all create 100 4928459 rot yes dist gaussian pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 fix 3 all nve/spin lattice moving timestep 0.0001 # compute and output options compute out_mag all spin compute out_pe all pe compute out_ke all ke compute out_temp all temp thermo_style custom f_1 variable magx equal c_out_mag[1] variable magy equal c_out_mag[2] variable magz equal c_out_mag[3] variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal thermo 50 # compute outsp all property/atom spx spy spz sp fmx fmy fmz # dump 1 all custom 100 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] run 1000 Neighbor list info ... update every 10 steps, delay 20 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.59954 ghost atom cutoff = 6.59954 binsize = 3.29977, bins = 6 6 6 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) pair spin/exchange, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.718 | 5.718 | 5.718 Mbytes Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng 0 0 -0.099570972 0 0 1 -188.09051 100.00543 -2278.6175 50 0.005 -0.099570972 0 0 1 -188.09048 95.094679 -2278.6175 100 0.01 -0.099570972 0 0 1 -188.09007 81.578321 -2278.6177 150 0.015 -0.099570972 0 0 1 -188.08848 62.802727 -2278.6185 200 0.02 -0.099570972 0 0 1 -188.08487 43.35108 -2278.6203 250 0.025 -0.099570972 0 0 1 -188.07877 27.749821 -2278.6233 300 0.03 -0.099570972 0 0 1 -188.07054 19.149389 -2278.6274 350 0.035 -0.099570972 0 0 1 -188.06135 18.453387 -2278.632 400 0.04 -0.099570972 0 0 1 -188.053 24.249423 -2278.6362 450 0.045 -0.099570972 0 0 1 -188.04742 33.548008 -2278.639 500 0.05 -0.099570972 0 0 1 -188.04604 42.973172 -2278.6397 550 0.055 -0.099570972 0 0 1 -188.04935 49.902539 -2278.638 600 0.06 -0.099570972 0 0 1 -188.0567 53.166772 -2278.6344 650 0.065 -0.099570972 0 0 1 -188.06642 53.153416 -2278.6295 700 0.07 -0.099570972 0 0 1 -188.07628 51.377187 -2278.6246 750 0.075 -0.099570972 0 0 1 -188.08415 49.725449 -2278.6206 800 0.08 -0.099570972 0 0 1 -188.08857 49.663576 -2278.6184 850 0.085 -0.099570972 0 0 1 -188.0891 51.681567 -2278.6182 900 0.09 -0.099570972 0 0 1 -188.08636 55.166554 -2278.6195 950 0.095 -0.099570972 0 0 1 -188.08174 58.718232 -2278.6218 1000 0.1 -0.099570972 0 0 1 -188.0769 60.75567 -2278.6243 Loop time of 4.6196 on 1 procs for 1000 steps with 500 atoms Performance: 1.870 ns/day, 12.832 hours/ns, 216.469 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 | 2.3116 | 2.3116 | 2.3116 | 0.0 | 50.04 Neigh | 0.011227 | 0.011227 | 0.011227 | 0.0 | 0.24 Comm | 0.032837 | 0.032837 | 0.032837 | 0.0 | 0.71 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.01 Modify | 2.2584 | 2.2584 | 2.2584 | 0.0 | 48.89 Other | | 0.005152 | | | 0.11 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48130 ave 48130 max 48130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48130 Ave neighs/atom = 96.26 Neighbor list builds = 6 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:04