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 4 MPI processor grid reading atoms ... 8192 atoms read_data CPU = 0.013634 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) = 8.961 | 9.047 | 9.29 Mbytes Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng 0 0 0.0177864461018739 -36558.7284872997 -661.829206399894 1274.398774669 0 -36558.7284872997 20 0.002 0.0177863981273124 -36558.7389378386 -661.839683504262 1259.94177798388 0.00986992629371963 -36558.7284878582 40 0.004 0.0177864622701489 -36558.7684525586 -661.869582908114 1224.05908191331 0.0377451510479599 -36558.7284891308 60 0.006 0.0177865625037858 -36558.8126238326 -661.915330472361 1184.24389640891 0.0794630890177406 -36558.72849071 80 0.008 0.0177865898045059 -36558.8659241943 -661.972562439245 1152.05483020781 0.129803443061299 -36558.7284922226 100 0.01 0.017786565190115 -36558.9229549058 -662.037138735432 1129.51495182843 0.183667434061771 -36558.7284933646 Loop time of 4.35911 on 4 procs for 100 steps with 8192 atoms Performance: 0.198 ns/day, 121.086 hours/ns, 22.940 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 | 1.0924 | 1.1043 | 1.1117 | 0.7 | 25.33 Neigh | 0.93575 | 0.94926 | 0.98325 | 2.0 | 21.78 Comm | 0.044663 | 0.088288 | 0.11128 | 8.7 | 2.03 Output | 0.64199 | 0.6587 | 0.67226 | 1.4 | 15.11 Modify | 1.5412 | 1.5535 | 1.5706 | 0.9 | 35.64 Other | | 0.005046 | | | 0.12 Nlocal: 2048 ave 2061 max 2035 min Histogram: 1 0 0 1 0 0 1 0 0 1 Nghost: 5765 ave 5778 max 5752 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 143360 ave 144262 max 142469 min Histogram: 1 0 0 1 0 0 1 0 0 1 FullNghs: 286720 ave 288540 max 284900 min Histogram: 1 0 0 1 0 0 1 0 0 1 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: 0:00:04