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 # fcc cobalt in a 3d periodic box clear OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94) using 1 OpenMP thread(s) per MPI task units metal atom_style spin dimension 3 boundary p p p # necessary for the serial algorithm (sametag) atom_modify map array lattice fcc 3.54 Lattice spacing in x,y,z = 3.54 3.54 3.54 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 (17.7 17.7 17.7) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms create_atoms CPU = 0.000688791 secs # setting mass, mag. moments, and interactions for fcc cobalt mass 1 58.93 #set group all spin/random 31 1.72 set group all spin 1.72 0.0 0.0 1.0 500 settings made for spin velocity all create 100 4928459 rot yes dist gaussian 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 0.1 bin neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 fix_modify 1 energy yes fix 2 all langevin/spin 0.0 0.0 21 fix 3 all nve/spin lattice moving timestep 0.0001 # compute and output options 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_style custom step time v_magx v_magy 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_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] run 1000 Neighbor list info ... update every 10 steps, delay 20 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.59954 ghost atom cutoff = 6.59954 binsize = 3.29977, bins = 6 6 6 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) = 5.664 | 5.664 | 5.664 Mbytes Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng 0 0 0 0 1 -2285.0679 -94.095041 100.00543 -2278.6175 50 0.005 0 0 1 -2284.7564 -94.094967 95.176149 -2278.6175 100 0.01 0 0 1 -2283.8977 -94.094606 81.863661 -2278.6175 150 0.015 0 0 1 -2282.7006 -94.09362 63.303924 -2278.6175 200 0.02 0 0 1 -2281.452 -94.091648 43.94572 -2278.6174 250 0.025 0 0 1 -2280.4374 -94.08853 28.216468 -2278.6174 300 0.03 0 0 1 -2279.859 -94.084466 19.248729 -2278.6174 350 0.035 0 0 1 -2279.78 -94.080048 18.024631 -2278.6174 400 0.04 0 0 1 -2280.1196 -94.076134 23.288369 -2278.6174 450 0.045 0 0 1 -2280.697 -94.073612 32.240137 -2278.6175 500 0.05 0 0 1 -2281.305 -94.073124 41.666374 -2278.6175 550 0.055 0 0 1 -2281.7792 -94.074853 49.019175 -2278.6175 600 0.06 0 0 1 -2282.0409 -94.078438 53.075365 -2278.6175 650 0.065 0 0 1 -2282.1031 -94.083056 54.040647 -2278.6175 700 0.07 0 0 1 -2282.0468 -94.087642 53.167271 -2278.6175 750 0.075 0 0 1 -2281.9765 -94.09119 52.076935 -2278.6174 800 0.08 0 0 1 -2281.9742 -94.093023 52.041607 -2278.6174 850 0.085 0 0 1 -2282.0669 -94.09296 53.478909 -2278.6174 900 0.09 0 0 1 -2282.2193 -94.091331 55.842481 -2278.6175 950 0.095 0 0 1 -2282.354 -94.088827 57.930866 -2278.6175 1000 0.1 0 0 1 -2282.3885 -94.086262 58.464579 -2278.6175 Loop time of 2.75 on 4 procs for 1000 steps with 500 atoms Performance: 3.142 ns/day, 7.639 hours/ns, 363.637 timesteps/s 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57529 | 0.60652 | 0.63664 | 3.2 | 22.06 Neigh | 0.0026889 | 0.0029447 | 0.0030761 | 0.3 | 0.11 Comm | 0.10943 | 0.14471 | 0.17847 | 7.5 | 5.26 Output | 0.00045419 | 0.00050056 | 0.00060511 | 0.0 | 0.02 Modify | 1.9865 | 1.9926 | 1.998 | 0.3 | 72.46 Other | | 0.002738 | | | 0.10 Nlocal: 125 ave 132 max 116 min Histogram: 1 0 0 0 0 1 1 0 0 1 Nghost: 1099 ave 1108 max 1092 min Histogram: 1 0 0 1 1 0 0 0 0 1 Neighs: 6033 ave 6372 max 5495 min Histogram: 1 0 0 0 0 0 0 2 0 1 FullNghs: 12066 ave 12964 max 10977 min Histogram: 1 0 0 0 0 1 1 0 0 1 Total # of neighbors = 48264 Ave neighs/atom = 96.528 Neighbor list builds = 6 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:02