LAMMPS (30 Oct 2019) units metal dimension 3 boundary f f f atom_style spin # necessary for the serial algorithm (sametag) atom_modify map array lattice sc 3.0 Lattice spacing in x,y,z = 3 3 3 region box block 0.0 10.0 0.0 10.0 0.0 4.0 create_box 2 box Created orthogonal box = (0 0 0) to (30 30 12) 2 by 2 by 1 MPI processor grid region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0 region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0 create_atoms 1 region reg1 Created 120 atoms create_atoms CPU = 0.000770092 secs create_atoms 2 region reg2 Created 80 atoms create_atoms CPU = 7.9155e-05 secs # setting mass, mag. moments, and interactions for bcc iron mass 1 55.845 mass 2 55.845 set region reg1 spin 2.2 0.0 0.0 1.0 120 settings made for spin set region reg2 spin/random 31 2.2 80 settings made for spin/random group fixed_spin region reg1 120 atoms in group fixed_spin pair_style hybrid/overlay spin/exchange 3.1 spin/dmi 3.1 pair_coeff * * spin/exchange exchange 3.1 -0.01593 0.06626915552 1.211 pair_coeff * * spin/dmi dmi 3.1 0.12e-03 0.0 0.0 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 5e-05 0.0 0.0 1.0 fix_modify 1 energy yes fix 2 fixed_spin setforce/spin 0.0 0.0 0.0 fix 3 all langevin/spin 0.0 0.1 21 fix 4 all nve/spin lattice frozen timestep 0.0001 compute out_mag all spin 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 100 thermo_style custom step time v_magx v_magz v_magnorm v_tmag etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[5] c_outsp[6] c_outsp[7] min_style spin min_modify alpha_damp 1.0 discrete_factor 20.0 minimize 1.0e-16 1.0e-16 1000 100 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 3.2 ghost atom cutoff = 3.2 binsize = 1.6, bins = 19 19 8 2 neighbor lists, perpetual/occasional/extra = 2 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/dmi, perpetual, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 7.2 | 7.2 | 7.2 Mbytes Step Time v_magx v_magz v_magnorm v_tmag TotEng 0 0 0.000143282585570239 0.615515043943419 0.615726279597251 21.735436446264 0.251043691626527 100 0.01 -0.00116085697754605 0.590264559350799 0.590315072966953 0.00283413081085227 0.0846048989956832 200 0.02 -0.000147570523236238 0.5896197627388 0.589686497206689 0.000451051163122381 0.0839054390713705 300 0.03 2.64982966536902e-05 0.59002969475615 0.590102003120244 5.22539631503911e-05 0.0838351677819014 400 0.04 1.77805448780033e-05 0.590195117338991 0.590268726215095 4.46490059775722e-06 0.0838382933245032 500 0.05 6.71566571038784e-06 0.590243842081075 0.590317756995865 3.63227563542099e-07 0.0838411433937997 600 0.06 2.2410340743112e-06 0.590257551861528 0.590331542128336 2.99360370345601e-08 0.0838420708305252 700 0.07 7.12179152897591e-07 0.5902614042958 0.590335413637884 2.51559188415894e-09 0.0838423375091767 800 0.08 2.20574733079126e-07 0.590262494529884 0.590336508799302 2.14455748236281e-10 0.0838424126463497 900 0.09 6.72564339365689e-08 0.590262805532644 0.590336821097688 1.84495767133404e-11 0.0838424338620728 1000 0.1 2.03001940390912e-08 0.590262894882646 0.590336910794094 1.5958531383517e-12 0.0838424398944951 Loop time of 0.0617704 on 4 procs for 1000 steps with 200 atoms 98.7% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 0.251043691627 0.0838424398641 0.0838424398945 Force two-norm initial, final = 0 0 Force max component initial, final = 0 0 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1000 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023753 | 0.029762 | 0.035936 | 3.3 | 48.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011783 | 0.019131 | 0.025404 | 4.3 | 30.97 Output | 0.0019517 | 0.0019774 | 0.0020368 | 0.1 | 3.20 Modify | 0.0006361 | 0.00087249 | 0.0011525 | 0.0 | 1.41 Other | | 0.01003 | | | 16.23 Nlocal: 50 ave 50 max 50 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 34.5 ave 48 max 22 min Histogram: 1 0 0 0 2 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 230 ave 230 max 230 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920 Ave neighs/atom = 4.6 Neighbor list builds = 0 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:00