1LAMMPS (27 May 2021)
2# ---------- Initialize Simulation ---------------------
3clear
4units metal
5dimension 3
6boundary p p p
7atom_style atomic
8read_data Ni_Mo.data
9Reading data file ...
10  orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.7209005 5.7209005 3.5556620)
11  1 by 1 by 1 MPI processor grid
12  reading atoms ...
13  10 atoms
14  read_data CPU = 0.000 seconds
15
16#change_box all x scale 0.9 y scale 0.9 z scale 0.9
17
18pair_style mliap model linear Ni_Mo.mliap.model descriptor so3 Ni_Mo.mliap.descriptor
19Reading potential file Ni_Mo.mliap.descriptor with DATE: 2014-09-05
20SO3 keyword rcutfac 4.1
21SO3 keyword nmax 3
22SO3 keyword lmax 2
23SO3 keyword alpha 2.0
24SO3 keyword nelems 2
25SO3 keyword elems Mo
26SO3 keyword radelems 0.5
27SO3 keyword welems 42
28pair_coeff * * Mo Ni
29
30variable        e equal pe
31variable N equal count(all)
32
33thermo_style custom pe pxx pyy pzz pxy pxz pyz
34thermo 1
35
36# dump 1 all custom 1 dump.myforce.* id type fx fy fz
37
38velocity all create 300.0 4928459 loop geom
39fix 1 all nve
40
41run             3
42Neighbor list info ...
43  update every 1 steps, delay 10 steps, check yes
44  max neighbors/atom: 2000, page size: 100000
45  master list distance cutoff = 6.1
46  ghost atom cutoff = 6.1
47  binsize = 3.05, bins = 2 2 2
48  1 neighbor lists, perpetual/occasional/extra = 1 0 0
49  (1) pair mliap, perpetual
50      attributes: full, newton on
51      pair build: full/bin/atomonly
52      stencil: full/bin/3d
53      bin: standard
54Per MPI rank memory allocation (min/avg/max) = 17.22 | 17.22 | 17.22 Mbytes
55PotEng Pxx Pyy Pzz Pxy Pxz Pyz
56  -60.509577   -38.702887   -342.91582    1831.0743   -819.59439    427.87407    446.40498
57  -60.509344   -29.050171   -342.67124    1839.4215   -832.92479    439.72661    448.55829
58  -60.509056   -9.4119072   -335.83361    1856.2802   -846.04664     451.4663    450.35456
59  -60.508714    20.205972   -322.43019       1881.6   -858.97774    463.10122    451.79916
60Loop time of 0.00634885 on 1 procs for 3 steps with 10 atoms
61
62Performance: 40.826 ns/day, 0.588 hours/ns, 472.527 timesteps/s
6378.5% CPU use with 1 MPI tasks x no OpenMP threads
64
65MPI task timing breakdown:
66Section |  min time  |  avg time  |  max time  |%varavg| %total
67---------------------------------------------------------------
68Pair    | 0.0063019  | 0.0063019  | 0.0063019  |   0.0 | 99.26
69Neigh   | 0          | 0          | 0          |   0.0 |  0.00
70Comm    | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 |   0.0 |  0.12
71Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.54
72Modify  | 2.1458e-06 | 2.1458e-06 | 2.1458e-06 |   0.0 |  0.03
73Other   |            | 3.099e-06  |            |       |  0.05
74
75Nlocal:        10.0000 ave          10 max          10 min
76Histogram: 1 0 0 0 0 0 0 0 0 0
77Nghost:        423.000 ave         423 max         423 min
78Histogram: 1 0 0 0 0 0 0 0 0 0
79Neighs:         0.00000 ave           0 max           0 min
80Histogram: 1 0 0 0 0 0 0 0 0 0
81FullNghs:      780.000 ave         780 max         780 min
82Histogram: 1 0 0 0 0 0 0 0 0 0
83
84Total # of neighbors = 780
85Ave neighs/atom = 78.000000
86Neighbor list builds = 0
87Dangerous builds = 0
88Total wall time: 0:00:00
89