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 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 = 0.000747204 secs create_atoms 2 region reg2 Created 80 atoms create_atoms CPU = 0.000154018 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 pe v_emag 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:190) 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 PotEng v_emag TotEng 0 0 0.000143282585570239 0.615515043943419 0.615726279597251 24.9364200982478 0.121881906963737 0.121881906963737 0.121881906963737 100 0.01 0.000616167502203098 0.594467364025194 0.594498630048784 0.00188964439583802 0.0371335982020525 0.037133598202052 0.0371335982020525 200 0.02 0.000498981016106215 0.595175581059791 0.595218717456538 0.000158614984300385 0.0368772336480548 0.0368772336480543 0.0368772336480548 300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 1.44454891242177e-05 0.0368548794182373 0.0368548794182367 0.0368548794182373 400 0.04 7.9896757739716e-05 0.595395828381057 0.595440657806237 1.50721782707597e-06 0.0368527556548779 0.0368527556548773 0.0368527556548779 500 0.05 2.91216489141033e-05 0.595403174462525 0.595448064489507 1.74330474543395e-07 0.0368525254239537 0.0368525254239531 0.0368525254239537 600 0.06 1.04772320898493e-05 0.595404457003426 0.595449362424563 2.12204214498221e-08 0.036852498249274 0.0368524982492735 0.036852498249274 700 0.07 3.74634771616408e-06 0.595404627382825 0.59544953694064 2.63852407890464e-09 0.0368524949126259 0.0368524949126254 0.0368524949126259 800 0.08 1.33525617457997e-06 0.595404626884198 0.595449537611055 3.30772506699851e-10 0.0368524944963442 0.0368524944963437 0.0368524944963442 900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 4.15940445257144e-11 0.0368524944440915 0.036852494444091 0.0368524944440915 1000 0.1 1.68843135202462e-07 0.59540460640039 0.595449517580793 5.23632581178917e-12 0.0368524944375178 0.0368524944375172 0.0368524944375178 Loop time of 0.041718 on 4 procs for 1000 steps with 200 atoms 97.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 0.121881906964 0.0368524944375 0.0368524944375 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 | 0.020462 | 0.021665 | 0.024967 | 1.3 | 51.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074174 | 0.010855 | 0.012527 | 2.0 | 26.02 Output | 0.0012774 | 0.0012916 | 0.0013213 | 0.0 | 3.10 Modify | 0.00056291 | 0.00068498 | 0.00096655 | 0.0 | 1.64 Other | | 0.007222 | | | 17.31 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