1LAMMPS (27 Nov 2018)
2  using 1 OpenMP thread(s) per MPI task
3# Point dipoles in a 2d box
4
5units		lj
6atom_style  charge
7
8read_data data.NaCl
9  orthogonal box = (0 0 0) to (1 1 1)
10  1 by 1 by 1 MPI processor grid
11  reading atoms ...
12  8 atoms
13
14replicate 8 8 8
15  orthogonal box = (0 0 0) to (8 8 8)
16  1 by 1 by 1 MPI processor grid
17  4096 atoms
18  Time spent = 0.000253677 secs
19
20velocity	all create 1.5 49893
21
22neighbor	1.0 bin
23neigh_modify	delay 0
24
25fix             1 all nve
26
27# LAMMPS computes pairwise and long-range Coulombics
28
29#pair_style      coul/long 3.0
30#pair_coeff      * *
31#kspace_style    pppm 1.0e-3
32
33# Scafacos computes entire long-range Coulombics
34# use dummy pair style to perform atom sorting
35
36pair_style	zero 1.0
37pair_coeff	* *
38
39#fix		2 all scafacos p3m tolerance field 0.001
40
41kspace_style    scafacos p3m 0.001
42#kspace_style    scafacos tolerance field
43
44timestep	0.005
45thermo          10
46
47run		100
48Setting up ScaFaCoS with solver p3m ...
49WARNING: Virial computation for P3M not available (src/SCAFACOS/scafacos.cpp:104)
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 = 8 8 8
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/atomonly/newton
60      stencil: half/bin/3d/newton
61      bin: standard
62Per MPI rank memory allocation (min/avg/max) = 5.813 | 5.813 | 5.813 Mbytes
63Step Temp E_pair E_mol TotEng Press
64       0          1.5   -1.7475752            0    0.5018755     11.99707
65      10    1.5000018   -1.7475779            0   0.50187548    11.997085
66      20    1.4999833   -1.7475525            0    0.5018731    11.996936
67      30    1.4999006   -1.7474414            0    0.5018603    11.996276
68      40      1.49973   -1.7471989            0   0.50184695    11.994911
69      50    1.4995292   -1.7469064            0   0.50183822    11.993305
70      60      1.49954   -1.7469273            0   0.50183355    11.993391
71      70    1.5003599   -1.7481583            0   0.50183215    11.999949
72      80    1.5032409    -1.752478            0   0.50183276    12.022991
73      90    1.5107445   -1.7637257            0   0.50183781    12.083005
74     100    1.5291568   -1.7913136            0   0.50186158    12.230268
75Loop time of 2.98552 on 1 procs for 100 steps with 4096 atoms
76
77Performance: 14469.821 tau/day, 33.495 timesteps/s
7898.7% CPU use with 1 MPI tasks x 1 OpenMP threads
79
80MPI task timing breakdown:
81Section |  min time  |  avg time  |  max time  |%varavg| %total
82---------------------------------------------------------------
83Pair    | 0.0003686  | 0.0003686  | 0.0003686  |   0.0 |  0.01
84Kspace  | 2.9749     | 2.9749     | 2.9749     |   0.0 | 99.65
85Neigh   | 0          | 0          | 0          |   0.0 |  0.00
86Comm    | 0.0049963  | 0.0049963  | 0.0049963  |   0.0 |  0.17
87Output  | 0.00027728 | 0.00027728 | 0.00027728 |   0.0 |  0.01
88Modify  | 0.0031269  | 0.0031269  | 0.0031269  |   0.0 |  0.10
89Other   |            | 0.001828   |            |       |  0.06
90
91Nlocal:    4096 ave 4096 max 4096 min
92Histogram: 1 0 0 0 0 0 0 0 0 0
93Nghost:    9728 ave 9728 max 9728 min
94Histogram: 1 0 0 0 0 0 0 0 0 0
95Neighs:    524288 ave 524288 max 524288 min
96Histogram: 1 0 0 0 0 0 0 0 0 0
97
98Total # of neighbors = 524288
99Ave neighs/atom = 128
100Neighbor list builds = 0
101Dangerous builds = 0
102Total wall time: 0:00:03
103