1LAMMPS (11 May 2018)
2# simple water model with LATTE
3
4units		metal
5atom_style	full
6atom_modify     sort 0 0.0    # turn off sorting of the coordinates
7
8read_data       data.water
9  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
10  1 by 1 by 1 MPI processor grid
11  reading atoms ...
12  24 atoms
13  0 = max # of 1-2 neighbors
14  0 = max # of 1-3 neighbors
15  0 = max # of 1-4 neighbors
16  1 = max # of special neighbors
17
18# replicate system if requested
19
20variable	x index 1
21variable	y index 1
22variable	z index 1
23
24variable        nrep equal v_x*v_y*v_z
25if              "${nrep} > 1" then "replicate $x $y $z"
26
27# initialize system
28
29velocity	all create 0.0 87287 loop geom
30
31pair_style      zero 1.0
32pair_coeff	* *
33
34neighbor	1.0 bin
35neigh_modify    every 1 delay 0 check yes
36
37timestep        0.00025
38
39fix		1 all nve
40
41fix             2 all latte NULL
42fix_modify      2 energy yes
43
44thermo_style    custom step temp pe etotal press
45
46# dynamics
47
48thermo          10
49run		100
50Neighbor list info ...
51  update every 1 steps, delay 0 steps, check yes
52  max neighbors/atom: 2000, page size: 100000
53  master list distance cutoff = 2
54  ghost atom cutoff = 2
55  binsize = 1, bins = 7 7 7
56  1 neighbor lists, perpetual/occasional/extra = 1 0 0
57  (1) pair zero, perpetual
58      attributes: half, newton on
59      pair build: half/bin/newton
60      stencil: half/bin/3d/newton
61      bin: standard
62Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes
63Step Temp PotEng TotEng Press
64       0            0   -104.95594   -104.95594    48236.006
65      10     336.5303   -105.96026   -104.95976    97997.303
66      20    529.06385   -106.53021   -104.95731    131520.49
67      30    753.62616    -107.1995   -104.95898    49297.371
68      40     716.6565   -107.08802   -104.95741    28307.272
69      50    824.04417   -107.40822   -104.95835    102167.48
70      60    933.56056   -107.73478   -104.95932    92508.792
71      70    851.18518   -107.48766   -104.95711     13993.28
72      80    999.80265   -107.93146   -104.95906    36700.417
73      90    998.77707   -107.92569   -104.95634     107233.7
74     100    1281.4446   -108.76961   -104.95989    49703.193
75Loop time of 10.6388 on 1 procs for 100 steps with 24 atoms
76
77Performance: 0.203 ns/day, 118.209 hours/ns, 9.400 timesteps/s
786459.7% CPU use with 1 MPI tasks x no OpenMP threads
79
80MPI task timing breakdown:
81Section |  min time  |  avg time  |  max time  |%varavg| %total
82---------------------------------------------------------------
83Pair    | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 |   0.0 |  0.00
84Bond    | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 |   0.0 |  0.00
85Neigh   | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
86Comm    | 0.00031829 | 0.00031829 | 0.00031829 |   0.0 |  0.00
87Output  | 0.00032401 | 0.00032401 | 0.00032401 |   0.0 |  0.00
88Modify  | 10.637     | 10.637     | 10.637     |   0.0 | 99.99
89Other   |            | 0.00052    |            |       |  0.00
90
91Nlocal:    24 ave 24 max 24 min
92Histogram: 1 0 0 0 0 0 0 0 0 0
93Nghost:    77 ave 77 max 77 min
94Histogram: 1 0 0 0 0 0 0 0 0 0
95Neighs:    31 ave 31 max 31 min
96Histogram: 1 0 0 0 0 0 0 0 0 0
97
98Total # of neighbors = 31
99Ave neighs/atom = 1.29167
100Ave special neighs/atom = 0
101Neighbor list builds = 2
102Dangerous builds = 0
103Total wall time: 0:00:10
104