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 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms create_atoms CPU = 0.00057292 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) = 5.718 | 5.718 | 5.718 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 -2284.7512 -94.095025 95.095146 -2278.6175 100 0.01 0 0 1 -2283.8798 -94.094815 81.584879 -2278.6175 150 0.015 0 0 1 -2282.6701 -94.09401 62.831647 -2278.6175 200 0.02 0 0 1 -2281.4185 -94.092175 43.426664 -2278.6174 250 0.025 0 0 1 -2280.4165 -94.089084 27.892653 -2278.6174 300 0.03 0 0 1 -2279.8662 -94.084906 19.36049 -2278.6174 350 0.035 0 0 1 -2279.8238 -94.080244 18.702888 -2278.6174 400 0.04 0 0 1 -2280.1962 -94.076013 24.47725 -2278.6174 450 0.045 0 0 1 -2280.7898 -94.073181 33.678697 -2278.6175 500 0.05 0 0 1 -2281.3871 -94.072475 42.940446 -2278.6175 550 0.055 0 0 1 -2281.8215 -94.074138 49.675032 -2278.6175 600 0.06 0 0 1 -2282.0209 -94.077829 52.765336 -2278.6175 650 0.065 0 0 1 -2282.0136 -94.082703 52.652501 -2278.6175 700 0.07 0 0 1 -2281.8997 -94.087644 50.88749 -2278.6174 750 0.075 0 0 1 -2281.8013 -94.091583 49.361723 -2278.6174 800 0.08 0 0 1 -2281.8108 -94.093792 49.508108 -2278.6174 850 0.085 0 0 1 -2281.9558 -94.094064 51.756992 -2278.6174 900 0.09 0 0 1 -2282.1927 -94.092723 55.428834 -2278.6175 950 0.095 0 0 1 -2282.4277 -94.090469 59.072774 -2278.6175 1000 0.1 0 0 1 -2282.5578 -94.088121 61.090565 -2278.6175 Loop time of 4.4001 on 1 procs for 1000 steps with 500 atoms Performance: 1.964 ns/day, 12.222 hours/ns, 227.268 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 | 2.0815 | 2.0815 | 2.0815 | 0.0 | 47.31 Neigh | 0.011835 | 0.011835 | 0.011835 | 0.0 | 0.27 Comm | 0.033331 | 0.033331 | 0.033331 | 0.0 | 0.76 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.01 Modify | 2.2677 | 2.2677 | 2.2677 | 0.0 | 51.54 Other | | 0.005309 | | | 0.12 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24088 ave 24088 max 24088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48176 ave 48176 max 48176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48176 Ave neighs/atom = 96.352 Neighbor list builds = 6 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:04