1LAMMPS (11 May 2018)
2# simple sucrose 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.sucrose
9  orthogonal box = (0 0 0) to (17.203 18.009 21.643)
10  1 by 1 by 1 MPI processor grid
11  reading atoms ...
12  45 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 = 18 19 22
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) = 0.5064 | 0.5064 | 0.5064 Mbytes
63Step Temp PotEng TotEng Press
64       0            0   -251.26617   -251.26617    16.617234
65      10  0.025263709   -251.26631   -251.26617    8.0576708
66      20  0.034232467   -251.26636   -251.26617    1.6673442
67      30  0.059079556    -251.2665   -251.26617    11.058458
68      40  0.055499766   -251.26648   -251.26617    14.837775
69      50  0.058499509    -251.2665   -251.26617    6.7183113
70      60  0.071094535   -251.26657   -251.26617    6.6133687
71      70  0.084309439   -251.26665   -251.26617    12.372721
72      80    0.1089929   -251.26679   -251.26617    8.8355516
73      90   0.11378257   -251.26681   -251.26617    5.1177922
74     100   0.13003966   -251.26691   -251.26617    8.2431185
75Loop time of 27.8386 on 1 procs for 100 steps with 45 atoms
76
77Performance: 0.078 ns/day, 309.318 hours/ns, 3.592 timesteps/s
781799.6% 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    | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 |   0.0 |  0.00
84Bond    | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 |   0.0 |  0.00
85Neigh   | 0          | 0          | 0          |   0.0 |  0.00
86Comm    | 0.00016689 | 0.00016689 | 0.00016689 |   0.0 |  0.00
87Output  | 0.00032401 | 0.00032401 | 0.00032401 |   0.0 |  0.00
88Modify  | 27.837     | 27.837     | 27.837     |   0.0 |100.00
89Other   |            | 0.0005403  |            |       |  0.00
90
91Nlocal:    45 ave 45 max 45 min
92Histogram: 1 0 0 0 0 0 0 0 0 0
93Nghost:    0 ave 0 max 0 min
94Histogram: 1 0 0 0 0 0 0 0 0 0
95Neighs:    59 ave 59 max 59 min
96Histogram: 1 0 0 0 0 0 0 0 0 0
97
98Total # of neighbors = 59
99Ave neighs/atom = 1.31111
100Ave special neighs/atom = 0
101Neighbor list builds = 0
102Dangerous builds = 0
103Total wall time: 0:00:28
104