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 units metal dimension 3 boundary p p p atom_style spin # necessary for the serial algorithm (sametag) atom_modify map array read_data Norm_randXY_8x8x32.data orthogonal box = (0 0 0) to (28.32 28.32 113.28) 1 by 1 by 1 MPI processor grid reading atoms ... 8192 atoms read_data CPU = 0.022048 secs mass 1 58.93 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 1.0 bin neigh_modify every 1 check no delay 0 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 21 fix 3 all nve/spin lattice moving timestep 0.0001 # define outputs and computes 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 20 thermo_style custom step time v_magnorm pe v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 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 100 Neighbor list info ... update every 1 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.49954 ghost atom cutoff = 7.49954 binsize = 3.74977, bins = 8 8 31 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) = 19.99 | 19.99 | 19.99 Mbytes Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng 0 0 0.0177864461018737 -36558.7284872918 -661.829206399896 1274.398774669 0 -36558.7284872918 20 0.002 0.0177864377256184 -36558.7389378387 -661.839683504936 1259.94171978912 0.00986992693139795 -36558.7284878577 40 0.004 0.017786472977471 -36558.7684525639 -661.869582914286 1224.05894016152 0.0377451568363827 -36558.7284891299 60 0.006 0.0177865119543331 -36558.8126238543 -661.915330492427 1184.24369688088 0.0794631076347515 -36558.728490712 80 0.008 0.0177865172048059 -36558.8659242367 -661.972562482488 1152.05459929593 0.129803482511904 -36558.7284922233 100 0.01 0.0177865063752424 -36558.9229549739 -662.037138807935 1129.51470280479 0.183667498513087 -36558.7284933644 Loop time of 14.3276 on 1 procs for 100 steps with 8192 atoms Performance: 0.060 ns/day, 397.988 hours/ns, 6.980 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0409 | 4.0409 | 4.0409 | 0.0 | 28.20 Neigh | 3.6219 | 3.6219 | 3.6219 | 0.0 | 25.28 Comm | 0.055327 | 0.055327 | 0.055327 | 0.0 | 0.39 Output | 2.4259 | 2.4259 | 2.4259 | 0.0 | 16.93 Modify | 4.1688 | 4.1688 | 4.1688 | 0.0 | 29.10 Other | | 0.01477 | | | 0.10 Nlocal: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 573440 ave 573440 max 573440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.14688e+06 ave 1.14688e+06 max 1.14688e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1146880 Ave neighs/atom = 140 Neighbor list builds = 100 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:14