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 nickel 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 3.524 Lattice spacing in x,y,z = 3.524 3.524 3.524 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 (17.62 17.62 17.62) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 500 atoms create_atoms CPU = 0.000680923 secs # setting mass, mag. moments, and interactions for cobalt mass 1 58.69 set group all spin/random 31 0.63 500 settings made for spin/random #set group all spin 0.63 0.0 0.0 1.0 velocity all create 100 4928459 rot yes dist gaussian pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_coeff * * eam/alloy Ni99.eam.alloy Ni pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 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_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 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 v_tmag etotal thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 1 all custom 100 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 = 5.90375 ghost atom cutoff = 5.90375 binsize = 2.95187, 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) = 7.799 | 7.799 | 7.799 Mbytes Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng 0 0 0.028733803 -2224.7591 0.20498788 100.03408 -4775.0671 -2218.3068 50 0.005 0.028733805 -2224.5402 0.18523081 96.640497 -5356.0839 -2218.3068 100 0.01 0.028733812 -2223.9764 0.042321266 87.900506 -24443.229 -2218.3068 150 0.015 0.028733818 -2223.1275 -0.20362758 74.73931 5409.1535 -2218.3068 200 0.02 0.028733826 -2222.1368 -0.52607498 59.379029 2258.3662 -2218.3068 250 0.025 0.028733831 -2221.2102 -0.90147712 45.013713 1422.5963 -2218.3068 300 0.03 0.028733827 -2220.558 -1.3121131 34.902868 1037.9833 -2218.3068 350 0.035 0.028733817 -2220.3198 -1.7411113 31.20948 805.99534 -2218.3068 400 0.04 0.028733807 -2220.5162 -2.1695831 34.253525 646.07984 -2218.3068 450 0.045 0.028733802 -2221.0547 -2.581156 42.602248 532.25918 -2218.3068 500 0.05 0.028733805 -2221.7784 -2.9684862 53.822318 451.09419 -2218.3068 550 0.055 0.028733814 -2222.5255 -3.3338614 65.405638 392.41628 -2218.3068 600 0.06 0.028733822 -2223.1693 -3.6823124 75.38674 349.28401 -2218.3068 650 0.065 0.028733828 -2223.6339 -4.0182131 82.590109 317.40382 -2218.3068 700 0.07 0.028733827 -2223.907 -4.3515619 86.82355 294.41794 -2218.3068 750 0.075 0.028733822 -2224.0293 -4.6966825 88.720045 278.64174 -2218.3068 800 0.08 0.02873382 -2224.064 -5.0589353 89.257884 267.43696 -2218.3068 850 0.085 0.028733824 -2224.0702 -5.4291065 89.354006 257.51219 -2218.3068 900 0.09 0.028733833 -2224.0977 -5.7927329 89.780835 246.96548 -2218.3068 950 0.095 0.028733835 -2224.1852 -6.1414644 91.136895 236.30442 -2218.3068 1000 0.1 0.028733828 -2224.3442 -6.472877 93.602509 227.18362 -2218.3068 Loop time of 2.57923 on 4 procs for 1000 steps with 500 atoms Performance: 3.350 ns/day, 7.165 hours/ns, 387.713 timesteps/s 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52633 | 0.53745 | 0.55615 | 1.6 | 20.84 Neigh | 0.0030599 | 0.0031699 | 0.0032969 | 0.2 | 0.12 Comm | 0.10599 | 0.1261 | 0.13713 | 3.4 | 4.89 Output | 0.0051079 | 0.0051572 | 0.0052865 | 0.1 | 0.20 Modify | 1.9032 | 1.9052 | 1.9065 | 0.1 | 73.87 Other | | 0.002202 | | | 0.09 Nlocal: 125 ave 138 max 115 min Histogram: 1 0 0 2 0 0 0 0 0 1 Nghost: 1099 ave 1109 max 1086 min Histogram: 1 0 0 0 0 0 2 0 0 1 Neighs: 4875 ave 5336 max 4525 min Histogram: 1 0 0 2 0 0 0 0 0 1 FullNghs: 9750 ave 10764 max 8970 min Histogram: 1 0 0 2 0 0 0 0 0 1 Total # of neighbors = 39000 Ave neighs/atom = 78 Neighbor list builds = 7 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:02