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
# bcc iron 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 	bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region 		box block 0.0 12.0 0.0 12.0 0.0 12.0
create_box 	1 box
Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
  1 by 2 by 2 MPI processor grid
create_atoms 	1 box
Created 3456 atoms
  create_atoms CPU = 0.000773907 secs

# setting mass, mag. moments, and interactions for bcc iron

mass		1 55.845
set 		group all spin 2.2 -1.0 0.0 0.0
  3456 settings made for spin
velocity 	all create 100 4928459 rot yes dist gaussian

pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
pair_coeff	* * spin/dipole/long 8.0

neighbor 	0.1 bin
neigh_modify 	every 10 check yes delay 20

kspace_style 	ewald/dipole/spin 1.0e-4

fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 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 	magx      equal c_out_mag[1]
variable 	magy      equal c_out_mag[2]
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_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
thermo          50

compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]

run 		100
EwaldDipoleSpin initialization ...
  using 12-bit tables for long-range coulomb (../kspace.cpp:332)
  G vector (1/distance) = 0.324623
  estimated absolute RMS force accuracy = 2.94041e-64
  estimated relative force accuracy = 2.042e-65
  KSpace vectors: actual max1d max3d = 2084 10 4630
                  kxmax kymax kzmax  = 10 10 10
Neighbor list info ...
  update every 10 steps, delay 20 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1
  ghost atom cutoff = 8.1
  binsize = 4.05, bins = 9 9 9
  3 neighbor lists, perpetual/occasional/extra = 3 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
  (3) pair spin/dipole/long, perpetual, copy from (2)
      attributes: full, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 25.89 | 25.89 | 25.89 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 
       0            0           -1            0            0            1 3.5107565e-37   -383.94283   -15175.635   -15130.974 
      50        0.005           -1 4.3196054e-09 -2.1966927e-09            1 5.1723249e-10   -383.93411   -15174.026   -15130.974 
     100         0.01           -1 9.7636345e-09 -4.3236965e-09            1 2.2448849e-09   -383.90908   -15169.479   -15130.974 
Loop time of 7.03264 on 4 procs for 100 steps with 3456 atoms

Performance: 0.123 ns/day, 195.351 hours/ns, 14.219 timesteps/s
99.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.1743     | 1.207      | 1.2416     |   2.2 | 17.16
Kspace  | 2.6173     | 2.6542     | 2.7273     |   2.7 | 37.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042837   | 0.11362    | 0.1882     |  16.9 |  1.62
Output  | 0.0018778  | 0.0018882  | 0.0019088  |   0.0 |  0.03
Modify  | 3.0484     | 3.0535     | 3.0606     |   0.3 | 43.42
Other   |            | 0.002387   |            |       |  0.03

Nlocal:    864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    3785 ave 3785 max 3785 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    72576 ave 72576 max 72576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  145152 ave 145152 max 145152 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580608
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:07
