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 units metal atom_style spin dimension 3 boundary p p p # necessary for the serial algorithm (sametag) atom_modify map array lattice hcp 2.5071 Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 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 (12.5355 21.7121 20.4704) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms create_atoms CPU = 0.000952005 secs # setting mass, mag. moments, and interactions for cobalt mass 1 58.93 set group all spin/random 31 1.72 500 settings made for spin/random pair_style spin/exchange 4.0 pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567 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 fix 2 all langevin/spin 100.0 0.01 21 fix 3 all nve/spin lattice frozen 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 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_magnorm pe v_emag temp etotal thermo 100 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 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] 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 = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 7 11 10 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) = 6.947 | 6.947 | 6.947 Mbytes Step Time v_magnorm PotEng v_emag Temp TotEng 0 0 0.076558814 0.89911794 0.89911794 0 0.89911794 100 0.01 0.077628154 0.36693917 0.36693917 0 0.36693917 200 0.02 0.076678996 -0.20242315 -0.20242315 0 -0.20242315 300 0.03 0.079174837 -0.67595514 -0.67595514 0 -0.67595514 400 0.04 0.085031632 -1.5172851 -1.5172851 0 -1.5172851 500 0.05 0.08702747 -2.0426628 -2.0426628 0 -2.0426628 600 0.06 0.087066482 -2.6297745 -2.6297745 0 -2.6297745 700 0.07 0.089788894 -3.314538 -3.314538 0 -3.314538 800 0.08 0.091699611 -4.0287043 -4.0287043 0 -4.0287043 900 0.09 0.090038899 -4.600601 -4.600601 0 -4.600601 1000 0.1 0.093257309 -5.2352261 -5.2352261 0 -5.2352261 Loop time of 3.30071 on 1 procs for 1000 steps with 500 atoms Performance: 2.618 ns/day, 9.169 hours/ns, 302.965 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3844 | 0.3844 | 0.3844 | 0.0 | 11.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 0.60 Output | 1.3844 | 1.3844 | 1.3844 | 0.0 | 41.94 Modify | 1.5084 | 1.5084 | 1.5084 | 0.0 | 45.70 Other | | 0.00367 | | | 0.11 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1221 ave 1221 max 1221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10000 ave 10000 max 10000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10000 Ave neighs/atom = 20 Neighbor list builds = 0 Dangerous builds = 0 write_restart restart_hcp_cobalt.equil Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:03