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 # start a spin-lattice simulation from a data file units metal atom_style spin dimension 3 boundary p p p # necessary for the serial algorithm (sametag) atom_modify map array read_restart restart_hcp_cobalt.equil restoring atom style spin from restart orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) 1 by 2 by 2 MPI processor grid restoring pair style spin/exchange from restart 500 atoms read_restart CPU = 0.00173593 secs # setting mass, mag. moments, and interactions 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 0.3593 1.135028015e-05 1.064568567 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 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 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 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 = 4 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) = 7.324 | 7.324 | 7.324 Mbytes Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng 1000 0 0.108317262557656 -2200.38241212182 -5.38245988668244 2538.4247868621 0 -2200.38241212182 1020 0.002 0.108317316216432 -2200.39172132147 -5.39179331147409 2513.42945241007 0.14431996581917 -2200.38241256644 1040 0.004 0.108317347939802 -2200.41811580574 -5.41854152831072 2478.87544274124 0.553516446104432 -2200.38241354532 1060 0.006 0.108317342440309 -2200.45801216927 -5.45990063373049 2449.77218633122 1.17203801398165 -2200.38241476526 1080 0.008 0.108317320345284 -2200.50688241767 -5.51245984623572 2427.2497145488 1.92968619968329 -2200.3824160902 1100 0.01 0.10831728372281 -2200.55976028296 -5.57250070536486 2400.86059511731 2.74946919265255 -2200.38241728649 Loop time of 0.405615 on 4 procs for 100 steps with 500 atoms Performance: 2.130 ns/day, 11.267 hours/ns, 246.539 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 | 0.075661 | 0.076798 | 0.077343 | 0.2 | 18.93 Neigh | 0.063154 | 0.064974 | 0.066991 | 0.5 | 16.02 Comm | 0.012538 | 0.013787 | 0.015151 | 0.8 | 3.40 Output | 0.039155 | 0.040842 | 0.042502 | 0.6 | 10.07 Modify | 0.20709 | 0.20883 | 0.21036 | 0.3 | 51.49 Other | | 0.0003826 | | | 0.09 Nlocal: 125 ave 127 max 122 min Histogram: 1 0 0 0 1 0 0 0 0 2 Nghost: 1387 ave 1390 max 1385 min Histogram: 2 0 0 0 0 0 1 0 0 1 Neighs: 9125 ave 9272 max 8945 min Histogram: 1 0 0 1 0 0 0 0 1 1 FullNghs: 18250 ave 18542 max 17812 min Histogram: 1 0 0 0 1 0 0 0 0 2 Total # of neighbors = 73000 Ave neighs/atom = 146 Neighbor list builds = 100 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:00