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 # bcc iron in a 3d periodic box units metal dimension 3 boundary p p f atom_style spin # 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 = 0.000731945 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 1.0 1.0 -1.0 pair_style spin/exchange 3.5 pair_coeff * * 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 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0 fix 1 all precession/spin anisotropy 0.0001 0.0 0.0 1.0 fix_modify 1 energy yes timestep 0.0001 compute out_mag all spin compute out_pe all pe compute out_ke all ke compute out_temp all temp 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[4] c_outsp[5] c_outsp[6] c_outsp[7] min_style spin min_modify alpha_damp 1.0 discrete_factor 10.0 minimize 1.0e-10 1.0e-10 1000 100 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190) WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 3.6 ghost atom cutoff = 3.6 binsize = 1.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) 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) = 6.828 | 6.829 | 6.829 Mbytes Step Time v_magx v_magz v_magnorm v_tmag TotEng 0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.5607623768 -0.354774619362399 100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778489e-05 -25.2894057771132 200 0.02 -0.584864756506845 -0.0547143484057154 0.999999990495506 3.49782260454051e-06 -25.2894359914181 300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988173 3.83095226804998e-06 -25.2894449433168 400 0.04 -0.584642875238891 -0.06123730753627 0.999999999999984 4.28575832708228e-06 -25.2894549277729 500 0.05 -0.584511765589526 -0.0647826190376232 0.999999999999999 4.79421486949061e-06 -25.2894660972702 600 0.06 -0.584365074206158 -0.0685313536438759 0.999999999999999 5.36242072641826e-06 -25.2894785912378 700 0.07 -0.584200963215272 -0.0724948469588718 1 5.99725249459218e-06 -25.2894925651479 800 0.08 -0.584017381477007 -0.0766850043611196 1 6.7063419199184e-06 -25.2895081923244 900 0.09 -0.583812040722352 -0.0811143180675365 0.999999999999998 7.49814943594153e-06 -25.2895256658919 1000 0.1 -0.583582389243979 -0.0857958823565732 0.999999999999999 8.38204259112203e-06 -25.2895452009127 Loop time of 0.086317 on 4 procs for 1000 steps with 250 atoms 99.9% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -0.354774619362 -25.2895449946 -25.2895452009 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 | 0.042744 | 0.045964 | 0.049416 | 1.2 | 53.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026905 | 0.030113 | 0.033464 | 1.5 | 34.89 Output | 0.0023746 | 0.0023909 | 0.0024335 | 0.1 | 2.77 Modify | 0.00052047 | 0.00055218 | 0.00058579 | 0.0 | 0.64 Other | | 0.007297 | | | 8.45 Nlocal: 62.5 ave 65 max 60 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 217.5 ave 240 max 195 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 800 ave 825 max 775 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 3200 Ave neighs/atom = 12.8 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00