LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task # layer sc iron atoms (in the [001] plane) in bismuth oxide units metal atom_style spin dimension 3 boundary p p f # necessary for the serial algorithm (sametag) atom_modify map array lattice sc 3.96 Lattice spacing in x,y,z = 3.96 3.96 3.96 region box block 0.0 34.0 0.0 34.0 0.0 5.0 create_box 1 box Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 5780 atoms create_atoms CPU = 0.00263691 secs # setting mass, mag. moments, and interactions for bfo mass 1 1.0 set group all spin/random 11 2.50 5780 settings made for spin/random #pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 spin/dmi 4.5 pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 pair_coeff * * spin/dmi dmi 4.5 0.00005 1.0 1.0 1.0 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 anisotropy 0.00033 0.0 0.0 1.0 fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.1 21 fix 3 all nve/spin lattice frozen timestep 0.0002 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 pe v_emag temp etotal thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 100 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] run 500 Neighbor list info ... update every 10 steps, delay 20 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 45 45 7 3 neighbor lists, perpetual/occasional/extra = 3 0 0 (1) pair spin/exchange, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair spin/magelec, perpetual, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) pair spin/dmi, perpetual, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes Step Time v_magnorm PotEng v_emag Temp TotEng 0 0 0.010071723 -0.69133656 -0.69133656 0 -0.69133656 50 0.01 0.0098309931 -1.3200811 -1.3200811 0 -1.3200811 100 0.02 0.0095903925 -1.9446727 -1.9446727 0 -1.9446727 150 0.03 0.0093489139 -2.5653446 -2.5653446 0 -2.5653446 200 0.04 0.0091051407 -3.1824298 -3.1824298 0 -3.1824298 250 0.05 0.0088575394 -3.7962506 -3.7962506 0 -3.7962506 300 0.06 0.0086053184 -4.4070501 -4.4070501 0 -4.4070501 350 0.07 0.0083490959 -5.0149813 -5.0149813 0 -5.0149813 400 0.08 0.0080907742 -5.6201417 -5.6201417 0 -5.6201417 450 0.09 0.0078327124 -6.222622 -6.222622 0 -6.222622 500 0.1 0.0075768488 -6.8225497 -6.8225497 0 -6.8225497 Loop time of 12.9141 on 1 procs for 500 steps with 5780 atoms Performance: 0.669 ns/day, 35.873 hours/ns, 38.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1844 | 3.1844 | 3.1844 | 0.0 | 24.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 0.10 Output | 0.048014 | 0.048014 | 0.048014 | 0.0 | 0.37 Modify | 9.6569 | 9.6569 | 9.6569 | 0.0 | 74.78 Other | | 0.01233 | | | 0.10 Nlocal: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1065 ave 1065 max 1065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92480 ave 92480 max 92480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92480 Ave neighs/atom = 16 Neighbor list builds = 0 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:12