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 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms create_atoms CPU = 0.000663042 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) = 6.868 | 6.868 | 6.868 Mbytes Step Time v_magnorm PotEng v_emag Temp TotEng 0 0 0.076558814 0.89911794 0.89911794 0 0.89911794 100 0.01 0.078299981 0.44129792 0.44129792 0 0.44129792 200 0.02 0.081260508 -0.21742361 -0.21742361 0 -0.21742361 300 0.03 0.081195603 -0.87041046 -0.87041046 0 -0.87041046 400 0.04 0.087298495 -1.7069519 -1.7069519 0 -1.7069519 500 0.05 0.087663924 -2.1883045 -2.1883045 0 -2.1883045 600 0.06 0.091713683 -2.9267461 -2.9267461 0 -2.9267461 700 0.07 0.093779119 -3.353314 -3.353314 0 -3.353314 800 0.08 0.097960611 -3.9344284 -3.9344284 0 -3.9344284 900 0.09 0.10193463 -4.7944004 -4.7944004 0 -4.7944004 1000 0.1 0.10831726 -5.3824599 -5.3824599 0 -5.3824599 Loop time of 1.7839 on 4 procs for 1000 steps with 500 atoms Performance: 4.843 ns/day, 4.955 hours/ns, 560.569 timesteps/s 99.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10068 | 0.10749 | 0.11461 | 1.5 | 6.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052378 | 0.062171 | 0.07177 | 2.8 | 3.49 Output | 0.4054 | 0.42334 | 0.44025 | 2.0 | 23.73 Modify | 1.174 | 1.1893 | 1.2043 | 1.1 | 66.67 Other | | 0.001558 | | | 0.09 Nlocal: 125 ave 125 max 125 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 597.5 ave 600 max 595 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 2500 ave 2500 max 2500 min Histogram: 4 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: 0:00:01