LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-212-g01698ddc2e-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
# fcc cobalt in a 3d periodic box

units           metal
atom_style      spin

dimension       3
boundary        p p p

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

lattice         hcp 2.5071
Lattice spacing in x,y,z = 2.5071 4.3424246 4.0940772
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 (12.5355 21.712123 20.470386)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 500 atoms
  using lattice units in orthogonal box = (0 0 0) to (12.5355 21.712123 20.470386)
  create_atoms CPU = 0.000 seconds

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

mass            1 58.93

set             group all spin/atom/random 31 1.72
Setting atom values ...
  500 settings made for spin/atom/random

pair_style      spin/exchange 4.0
pair_coeff      * * exchange 4.0 0.3593 1.135028015e-05 1.064568567

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             2 all langevin/spin 100.0 0.01 21

fix             3 all nve/spin lattice frozen
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 etotal
thermo          100

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]
#dump_modify     100 sort id
run             1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- fix nve/spin command: doi:10.1016/j.jcp.2018.06.042

@article{tranchida2018massively,
title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin    Dynamics and Molecular Dynamics},
author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},
journal={Journal of Computational Physics},
volume={372},
pages={406--425},
year={2018},
publisher={Elsevier}
doi={10.1016/j.jcp.2018.06.042}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 10 steps, delay = 20 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 7 11 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) 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) = 4.78 | 4.78 | 4.78 Mbytes
   Step          Time        v_magnorm        PotEng         v_emag          Temp          TotEng    
         0   0              0.076558814    0.89911794     0.89911794     0              0.89911794   
       100   0.01           0.077627966    0.36694275     0.36694275     0              0.36694275   
       200   0.02           0.076678387   -0.20241504    -0.20241504     0             -0.20241504   
       300   0.03           0.079174207   -0.67593525    -0.67593525     0             -0.67593525   
       400   0.04           0.085031074   -1.5172826     -1.5172826      0             -1.5172826    
       500   0.05           0.087026279   -2.042653      -2.042653       0             -2.042653     
       600   0.06           0.087064628   -2.6297295     -2.6297295      0             -2.6297295    
       700   0.07           0.089787949   -3.3144767     -3.3144767      0             -3.3144767    
       800   0.08           0.091698615   -4.028707      -4.028707       0             -4.028707     
       900   0.09           0.090031988   -4.6007241     -4.6007241      0             -4.6007241    
      1000   0.1            0.093256399   -5.2351082     -5.2351082      0             -5.2351082    
Loop time of 0.710555 on 1 procs for 1000 steps with 500 atoms

Performance: 12.160 ns/day, 1.974 hours/ns, 1407.350 timesteps/s, 703.675 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.12852    | 0.12852    | 0.12852    |   0.0 | 18.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.012387   | 0.012387   | 0.012387   |   0.0 |  1.74
Output  | 0.00014522 | 0.00014522 | 0.00014522 |   0.0 |  0.02
Modify  | 0.56835    | 0.56835    | 0.56835    |   0.0 | 79.99
Other   |            | 0.001145   |            |       |  0.16

Nlocal:            500 ave         500 max         500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1221 ave        1221 max        1221 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        10000 ave       10000 max       10000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 10000
Ave neighs/atom = 20
Neighbor list builds = 0
Dangerous builds = 0
write_restart   restart_hcp_cobalt.equil
System init for write_restart ...
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Total wall time: 0:00:00
