LAMMPS (11 May 2018) units metal dimension 3 boundary p p p atom_style spin # necessary for the serial algorithm (sametag) atom_modify map array read_data Norm_randXY_8x8x32.data orthogonal box = (0 0 0) to (28.32 28.32 113.28) 1 by 1 by 4 MPI processor grid reading atoms ... 8192 atoms mass 1 58.93 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 1.0 bin neigh_modify every 1 check no delay 0 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 21 fix 3 all nve/spin lattice yes timestep 0.0001 # define outputs and computes compute out_mag all compute/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 10 thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 10 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] run 100 Neighbor list info ... update every 1 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.49954 ghost atom cutoff = 7.49954 binsize = 3.74977, bins = 8 8 31 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) = 7.883 | 7.994 | 8.25 Mbytes Step Time v_magnorm v_emag v_tmag Temp TotEng 0 0 0.980832325249103 -2984.9466433509 51.7121203365411 0 -38881.8459242507 10 0.001 0.980832325329477 -2984.94800197307 52.2550778515409 0.00128259391683994 -38881.8459243698 20 0.002 0.980832324654401 -2984.95196908569 53.4253110612179 0.00502068532291255 -38881.8459246487 30 0.003 0.98083232312993 -2984.95826683995 55.148898005011 0.0109316232931419 -38881.84592505 40 0.004 0.980832320808156 -2984.9664981035 57.3218040934977 0.0186091337978305 -38881.8459255198 50 0.005 0.980832317596783 -2984.97619813016 59.827198436387 0.0275752665472358 -38881.8459260035 60 0.006 0.980832313514709 -2984.98688847322 62.5519331668858 0.037334879488755 -38881.84592645 70 0.007 0.980832309220414 -2984.99812399537 65.3979760533737 0.0474235360022736 -38881.8459268243 80 0.008 0.980832304490479 -2985.00952678209 68.2863250613635 0.0574425728014485 -38881.8459271068 90 0.009 0.980832299379824 -2985.02080456789 71.1540940309591 0.0670788096168283 -38881.8459272917 100 0.01 0.980832294622694 -2985.03175503971 73.9487734241296 0.0761100584457276 -38881.8459273851 Loop time of 3.6612 on 4 procs for 100 steps with 8192 atoms Performance: 0.236 ns/day, 101.700 hours/ns, 27.313 timesteps/s 98.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0622 | 1.076 | 1.0936 | 1.1 | 29.39 Neigh | 0.77462 | 0.79542 | 0.81798 | 1.9 | 21.73 Comm | 0.024701 | 0.066122 | 0.10261 | 11.1 | 1.81 Output | 0.50304 | 0.51253 | 0.52111 | 0.9 | 14.00 Modify | 1.2006 | 1.2082 | 1.2205 | 0.7 | 33.00 Other | | 0.002962 | | | 0.08 Nlocal: 2048 ave 2095 max 1981 min Histogram: 1 0 0 0 0 0 2 0 0 1 Nghost: 5765 ave 5832 max 5718 min Histogram: 1 0 0 2 0 0 0 0 0 1 Neighs: 143360 ave 146361 max 139058 min Histogram: 1 0 0 0 0 0 1 1 0 1 FullNghs: 286720 ave 293300 max 277340 min Histogram: 1 0 0 0 0 0 2 0 0 1 Total # of neighbors = 1146880 Ave neighs/atom = 140 Neighbor list builds = 100 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:03