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 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms create_atoms CPU = 0.000808001 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) = 5.664 | 5.664 | 5.664 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 -2372.6129 50 0.005 -0.099570972 0 0 1 -188.09036 95.174807 -2372.6129 100 0.01 -0.099570972 0 0 1 -188.08965 81.854304 -2372.6129 150 0.015 -0.099570972 0 0 1 -188.0877 63.270938 -2372.6129 200 0.02 -0.099570972 0 0 1 -188.08381 43.867262 -2372.6129 250 0.025 -0.099570972 0 0 1 -188.07767 28.075261 -2372.6129 300 0.03 -0.099570972 0 0 1 -188.06966 19.046222 -2372.6129 350 0.035 -0.099570972 0 0 1 -188.06096 17.79071 -2372.6129 400 0.04 -0.099570972 0 0 1 -188.05326 23.079994 -2372.6129 450 0.045 -0.099570972 0 0 1 -188.04831 32.127316 -2372.6129 500 0.05 -0.099570972 0 0 1 -188.04737 41.709644 -2372.6129 550 0.055 -0.099570972 0 0 1 -188.05082 49.246292 -2372.6129 600 0.06 -0.099570972 0 0 1 -188.05795 53.465535 -2372.6129 650 0.065 -0.099570972 0 0 1 -188.06713 54.522857 -2372.6129 700 0.07 -0.099570972 0 0 1 -188.07626 53.635521 -2372.6129 750 0.075 -0.099570972 0 0 1 -188.08332 52.419678 -2372.6129 800 0.08 -0.099570972 0 0 1 -188.08696 52.176558 -2372.6129 850 0.085 -0.099570972 0 0 1 -188.0868 53.380592 -2372.6129 900 0.09 -0.099570972 0 0 1 -188.08348 55.551378 -2372.6129 950 0.095 -0.099570972 0 0 1 -188.07838 57.540047 -2372.6129 1000 0.1 -0.099570972 0 0 1 -188.07314 58.088674 -2372.6129 Loop time of 2.54753 on 4 procs for 1000 steps with 500 atoms Performance: 3.392 ns/day, 7.076 hours/ns, 392.538 timesteps/s 100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62017 | 0.6485 | 0.66275 | 2.1 | 25.46 Neigh | 0.0027115 | 0.0029724 | 0.0030868 | 0.3 | 0.12 Comm | 0.095047 | 0.1102 | 0.13819 | 5.0 | 4.33 Output | 0.00039029 | 0.00042999 | 0.00049996 | 0.0 | 0.02 Modify | 1.7801 | 1.7834 | 1.7852 | 0.1 | 70.01 Other | | 0.002028 | | | 0.08 Nlocal: 125 ave 133 max 116 min Histogram: 1 0 0 0 0 2 0 0 0 1 Nghost: 1099 ave 1108 max 1091 min Histogram: 1 0 0 0 2 0 0 0 0 1 Neighs: 6032.5 ave 6417 max 5489 min Histogram: 1 0 0 0 0 0 1 1 0 1 FullNghs: 12065 ave 13062 max 10970 min Histogram: 1 0 0 0 0 2 0 0 0 1 Total # of neighbors = 48260 Ave neighs/atom = 96.52 Neighbor list builds = 6 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:02