LAMMPS (11 May 2018)
# fcc cobalt in a 3d periodic box

clear
units		metal
atom_style 	spin

dimension 	3
boundary 	p p p

# necessary for the serial algorithm (sametag)
atom_modify 	map array

lattice fcc 	3.54
Lattice spacing in x,y,z = 3.54 3.54 3.54
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 (17.7 17.7 17.7)
  1 by 1 by 1 MPI processor grid
create_atoms 	1 box
Created 500 atoms
  Time spent = 0.000651121 secs

# setting mass, mag. moments, and interactions for fcc cobalt

mass		1 58.93

#set 		group all spin/random 31 1.72
set 		group all spin 1.72 0.0 0.0 1.0
  500 settings made for spin
velocity 	all create 100 4928459 rot yes dist gaussian

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 	0.1 bin
neigh_modify 	every 10 check yes delay 20

fix 		1 all precession/spin zeeman 1.0 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 yes
timestep	0.0001

# compute and output options

compute 	out_mag    all compute/spin
compute 	out_pe     all pe
compute 	out_ke     all ke
compute 	out_temp   all temp

thermo_style	custom f_1

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 f_1 v_magx v_magy v_magnorm v_emag temp etotal
thermo          50

#compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
#dump 		100 all custom 1 dump_cobalt_fcc.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 = 6.59954
  ghost atom cutoff = 6.59954
  binsize = 3.29977, 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) = 5.218 | 5.218 | 5.218 Mbytes
Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng 
       0            0  0.049785486            0            0            1   -187.94116    100.00543   -2372.4636 
      50        0.005  0.049785486            0            0            1   -187.94112    95.094679   -2372.4636 
     100         0.01  0.049785486            0            0            1   -187.94071    81.578321   -2372.4636 
     150        0.015  0.049785486            0            0            1   -187.93912    62.802727   -2372.4636 
     200         0.02  0.049785486            0            0            1   -187.93551     43.35108   -2372.4636 
     250        0.025  0.049785486            0            0            1   -187.92942    27.749821   -2372.4636 
     300         0.03  0.049785486            0            0            1   -187.92118    19.149389   -2372.4636 
     350        0.035  0.049785486            0            0            1   -187.91199    18.453387   -2372.4636 
     400         0.04  0.049785486            0            0            1   -187.90364    24.249423   -2372.4636 
     450        0.045  0.049785486            0            0            1   -187.89806    33.548008   -2372.4636 
     500         0.05  0.049785486            0            0            1   -187.89668    42.973172   -2372.4636 
     550        0.055  0.049785486            0            0            1       -187.9    49.902539   -2372.4636 
     600         0.06  0.049785486            0            0            1   -187.90735    53.166772   -2372.4636 
     650        0.065  0.049785486            0            0            1   -187.91706    53.153416   -2372.4636 
     700         0.07  0.049785486            0            0            1   -187.92692    51.377187   -2372.4636 
     750        0.075  0.049785486            0            0            1    -187.9348    49.725449   -2372.4636 
     800         0.08  0.049785486            0            0            1   -187.93921    49.663576   -2372.4636 
     850        0.085  0.049785486            0            0            1   -187.93974    51.681567   -2372.4636 
     900         0.09  0.049785486            0            0            1     -187.937    55.166554   -2372.4636 
     950        0.095  0.049785486            0            0            1   -187.93239    58.718232   -2372.4636 
    1000          0.1  0.049785486            0            0            1   -187.92755     60.75567   -2372.4636 
Loop time of 4.1303 on 1 procs for 1000 steps with 500 atoms

Performance: 2.092 ns/day, 11.473 hours/ns, 242.113 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.142      | 2.142      | 2.142      |   0.0 | 51.86
Neigh   | 0.0094573  | 0.0094573  | 0.0094573  |   0.0 |  0.23
Comm    | 0.023293   | 0.023293   | 0.023293   |   0.0 |  0.56
Output  | 0.00031972 | 0.00031972 | 0.00031972 |   0.0 |  0.01
Modify  | 1.9488     | 1.9488     | 1.9488     |   0.0 | 47.18
Other   |            | 0.006488   |            |       |  0.16

Nlocal:    500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1956 ave 1956 max 1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    24065 ave 24065 max 24065 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  48130 ave 48130 max 48130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 48130
Ave neighs/atom = 96.26
Neighbor list builds = 6
Dangerous builds = 0

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

Total wall time: 0:00:04
