LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# Axilrod-Teller-Muto potential example

variable	x index 1
variable	y index 1
variable	z index 1

variable	xx equal 10*$x
variable	xx equal 10*1
variable	yy equal 10*$y
variable	yy equal 10*1
variable	zz equal 10*$z
variable	zz equal 10*1

units		lj
atom_style	atomic

lattice		fcc 0.65
Lattice spacing in x,y,z = 1.83252 1.83252 1.83252
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
region		box block 0 10 0 ${yy} 0 ${zz}
region		box block 0 10 0 10 0 ${zz}
region		box block 0 10 0 10 0 10
create_box	1 box
Created orthogonal box = (0 0 0) to (18.3252 18.3252 18.3252)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 4000 atoms
  Time spent = 0.000354767 secs

pair_style	hybrid/overlay lj/cut 4.5 atm 4.5 2.5
pair_coeff	* * lj/cut 1.0 1.0
pair_coeff	* * atm * 0.072

mass		* 1.0
velocity	all create 1.033 12345678 loop geom

fix		1 all nvt temp 1.033 1.033 0.05

timestep        0.002
thermo		5

run 		25
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.8
  ghost atom cutoff = 4.8
  binsize = 2.4, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair lj/cut, perpetual, half/full from (2)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
  (2) pair atm, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0        1.033   -4.8404387            0    -3.291326   -4.1332095 
       5    1.0337247   -4.8402263            0    -3.290027   -4.1207962 
      10    1.0355935   -4.8425889            0   -3.2895869   -4.0870158 
      15    1.0376519     -4.84599            0   -3.2899013   -4.0278711 
      20    1.0382257   -4.8478854            0   -3.2909361   -3.9368052 
      25    1.0347886     -4.84473            0   -3.2929351   -3.8044469 
Loop time of 11.3218 on 1 procs for 25 steps with 4000 atoms

Performance: 381.565 tau/day, 2.208 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.319     | 11.319     | 11.319     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0010235  | 0.0010235  | 0.0010235  |   0.0 |  0.01
Output  | 0.00010943 | 0.00010943 | 0.00010943 |   0.0 |  0.00
Modify  | 0.0012162  | 0.0012162  | 0.0012162  |   0.0 |  0.01
Other   |            | 0.0004497  |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    640000 ave 640000 max 640000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.28e+06 ave 1.28e+06 max 1.28e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1280000
Ave neighs/atom = 320
Neighbor list builds = 0
Dangerous builds = 0

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

Total wall time: 0:00:11
