LAMMPS (18 Feb 2020) # bcc iron 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 bcc 2.8665 Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 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 (14.3325 14.3325 14.3325) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 250 atoms create_atoms CPU = 0.000764847 secs # setting mass, mag. moments, and interactions for bcc iron mass 1 55.845 set group all spin/random 31 2.2 250 settings made for spin/random # set group all spin 2.2 0.0 0.0 1.0 velocity all create 100 4928459 rot yes dist gaussian pair_style hybrid/overlay eam/alloy spin/exchange 3.5 pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 0.0 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 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 v_magnorm v_tmag temp v_emag ke pe press etotal thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 100 dump_iron.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 = 5.77337 ghost atom cutoff = 5.77337 binsize = 2.88668, bins = 5 5 5 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) = 7.766 | 7.766 | 7.766 Mbytes Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392 50 0.005 0.076456995 9402.4007 96.298333 -0.85659448 3.0994366 -1070.7387 714.37866 -1067.6392 100 0.01 0.076457028 9589.1846 86.330828 -0.87003341 2.7786247 -1070.4179 1484.2951 -1067.6392 150 0.015 0.076457074 9673.9268 71.603402 -0.89006992 2.3046111 -1069.9438 2551.9258 -1067.6392 200 0.02 0.076457106 9509.1148 54.648817 -0.91124541 1.7589146 -1069.3981 3731.1494 -1067.6392 250 0.025 0.076457128 9004.27 38.599515 -0.93187522 1.2423553 -1068.8816 4804.619 -1067.6392 300 0.03 0.076457157 8353.4371 26.383018 -0.95082226 0.8491579 -1068.4884 5563.3287 -1067.6392 350 0.035 0.076457207 7911.1316 20.01039 -0.96826468 0.64404992 -1068.2833 5839.6479 -1067.6392 400 0.04 0.076457243 7775.9492 20.097682 -0.98706373 0.64685949 -1068.2861 5601.1255 -1067.6392 450 0.045 0.076457231 7737.1225 25.687511 -1.0095684 0.82677249 -1068.466 4974.0031 -1067.6392 500 0.05 0.076457204 7676.9809 34.604697 -1.0349855 1.113779 -1068.753 4157.1837 -1067.6392 550 0.055 0.076457196 7550.2809 44.251809 -1.0609123 1.4242788 -1069.0635 3357.1 -1067.6392 600 0.06 0.076457188 7209.7657 52.475202 -1.0880854 1.6889551 -1069.3282 2752.0424 -1067.6392 650 0.065 0.07645718 6691.1787 57.926479 -1.1179657 1.8644087 -1069.5036 2467.7403 -1067.6392 700 0.07 0.076457185 6276.4003 60.030548 -1.1469999 1.9321298 -1069.5714 2510.1752 -1067.6392 750 0.075 0.07645719 6149.9253 59.122504 -1.1721939 1.9029037 -1069.5421 2788.7489 -1067.6392 800 0.08 0.076457195 6207.0587 56.349146 -1.1949365 1.813641 -1069.4529 3192.5158 -1067.6392 850 0.085 0.076457199 6328.4635 53.154464 -1.2164642 1.7108177 -1069.35 3602.931 -1067.6392 900 0.09 0.076457199 6456.2716 50.837416 -1.2366018 1.6362417 -1069.2755 3917.0758 -1067.6392 950 0.095 0.076457222 6495.1064 50.234549 -1.2539657 1.6168379 -1069.2561 4059.9275 -1067.6392 1000 0.1 0.076457266 6416.775 51.592727 -1.2671834 1.6605519 -1069.2998 4001.4995 -1067.6392 Loop time of 1.51216 on 4 procs for 1000 steps with 250 atoms Performance: 5.714 ns/day, 4.200 hours/ns, 661.306 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22741 | 0.23312 | 0.23928 | 1.1 | 15.42 Neigh | 0.001168 | 0.0012105 | 0.001256 | 0.1 | 0.08 Comm | 0.071545 | 0.076662 | 0.081663 | 1.8 | 5.07 Output | 0.0016665 | 0.0017048 | 0.0017688 | 0.1 | 0.11 Modify | 1.1968 | 1.198 | 1.1988 | 0.1 | 79.23 Other | | 0.001447 | | | 0.10 Nlocal: 62.5 ave 66 max 60 min Histogram: 1 0 0 2 0 0 0 0 0 1 Nghost: 844 ave 857 max 829 min Histogram: 1 0 0 1 0 0 0 0 1 1 Neighs: 1962.5 ave 2096 max 1855 min Histogram: 1 0 1 0 0 1 0 0 0 1 FullNghs: 3925 ave 4139 max 3766 min Histogram: 1 0 0 2 0 0 0 0 0 1 Total # of neighbors = 15700 Ave neighs/atom = 62.8 Neighbor list builds = 6 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:01