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 5.0 0.0 5.0 0.0 5.0
create_box 	1 box
Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
  1 by 1 by 1 MPI processor grid
create_atoms 	1 box
Created 250 atoms
  create_atoms CPU = 0.000530005 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
  250 settings made for spin
velocity 	all create 100 4928459 rot yes dist gaussian

pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
neighbor 	0.1 bin
neigh_modify 	every 10 check yes delay 20

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 		1000
Neighbor list info ...
  update every 10 steps, delay 20 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77337
  ghost atom cutoff = 5.77337
  binsize = 2.88668, bins = 5 5 5
  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) = 7.82 | 7.82 | 7.82 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 
       0            0           -1            0            0            1            0   -27.791345   -1097.7914   -1094.5727 
      50        0.005           -1            0            0            1            0   -27.790708   -1097.6764   -1094.5727 
     100         0.01           -1            0            0            1            0   -27.788879   -1097.3499   -1094.5727 
     150        0.015           -1            0            0            1            0    -27.78609   -1096.8672   -1094.5727 
     200         0.02           -1            0            0            1            0   -27.782705   -1096.3147   -1094.5727 
     250        0.025           -1            0            0            1            0   -27.779157   -1095.7952   -1094.5727 
     300         0.03           -1            0            0            1            0   -27.775883   -1095.4038   -1094.5727 
     350        0.035           -1            0            0            1            0   -27.773241   -1095.2023   -1094.5727 
     400         0.04           -1            0            0            1            0   -27.771451    -1095.201   -1094.5727 
     450        0.045           -1            0            0            1            0   -27.770578   -1095.3608   -1094.5727 
     500         0.05           -1            0            0            1            0   -27.770546   -1095.6113   -1094.5727 
     550        0.055           -1            0            0            1            0   -27.771185   -1095.8764   -1094.5727 
     600         0.06           -1            0            0            1            0   -27.772282   -1096.0948   -1094.5727 
     650        0.065           -1            0            0            1            0   -27.773629   -1096.2313   -1094.5727 
     700         0.07           -1            0            0            1            0   -27.775042   -1096.2787   -1094.5727 
     750        0.075           -1            0            0            1            0   -27.776384   -1096.2534   -1094.5727 
     800         0.08           -1            0            0            1            0   -27.777564   -1096.1872   -1094.5727 
     850        0.085           -1            0            0            1            0   -27.778533    -1096.117   -1094.5727 
     900         0.09           -1            0            0            1            0   -27.779276   -1096.0741   -1094.5727 
     950        0.095           -1            0            0            1            0   -27.779802   -1096.0771   -1094.5727 
    1000          0.1           -1            0            0            1            0   -27.780134   -1096.1278   -1094.5727 
Loop time of 1.70062 on 1 procs for 1000 steps with 250 atoms

Performance: 5.080 ns/day, 4.724 hours/ns, 588.019 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.72617    | 0.72617    | 0.72617    |   0.0 | 42.70
Neigh   | 0.0045958  | 0.0045958  | 0.0045958  |   0.0 |  0.27
Comm    | 0.023132   | 0.023132   | 0.023132   |   0.0 |  1.36
Output  | 0.0035856  | 0.0035856  | 0.0035856  |   0.0 |  0.21
Modify  | 0.93966    | 0.93966    | 0.93966    |   0.0 | 55.25
Other   |            | 0.003483   |            |       |  0.20

Nlocal:    250 ave 250 max 250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1415 ave 1415 max 1415 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    7872 ave 7872 max 7872 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  15744 ave 15744 max 15744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 15744
Ave neighs/atom = 62.976
Neighbor list builds = 6
Dangerous builds = 0
# min_style 	spin
# min_modify	alpha_damp 1.0 discrete_factor 10
# minimize 	1.0e-16 1.0e-16 10000 10000

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

Total wall time: 0:00:01
