4
lattice fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
5
Lattice spacing in x,y,z = 5.376 5.376 5.376
6
region box block 0 5 0 5 0 5
9
orthogonal box = (0 0 0) to (26.88 26.88 26.88)
10
1 by 2 by 2 MPI processor grid
13
pair_style lj/cut 13.0
14
pair_coeff 1 1 0.2381 3.405
15
group internal region box
16
500 atoms in group internal
18
fix ATC internal atc field
19
ATC: constructing shape function field estimate
21
ATC: peratom PE compute created with ID: 3
22
fix_modify ATC mesh create 1 1 1 box p p p
23
ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements
24
fix_modify ATC atom_element_map eulerian 100
25
fix_modify ATC fields none
26
fix_modify ATC fields add mass_density energy stress temperature kinetic_temperature
27
fix_modify ATC fields add velocity thermal_energy kinetic_energy
28
fix_modify ATC output nvtFE 100 text
29
ATC: Warning : text output can create _LARGE_ files
30
ATC: output custom names:
32
fix PP internal atc field
33
ATC: constructing shape function field estimate
35
ATC: peratom PE compute created with ID: 3
36
fix_modify PP filter type step # defaults to running
37
fix_modify PP filter on
38
fix_modify PP mesh create 1 1 1 box p p p
39
ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements
40
fix_modify PP atom_element_map eulerian 100
41
fix_modify PP fields add mass_density energy stress temperature kinetic_temperature
42
fix_modify PP fields add velocity thermal_energy kinetic_energy
43
fix_modify PP output nvtPP 100 text
44
ATC: Warning : text output can create _LARGE_ files
45
ATC: output custom names:
48
compute_modify thermo_temp extra 0
49
thermo_style custom step temp etotal ke pe press vol
52
# NOTE fixes performing time integration (init_integrate/final_integrate) should be defined after atc
53
fix NVT all nvt temp 30 30 10.0 drag 0.2 tchain 1
57
ATC: computing bond matrix ...........done
58
ATC: computing bond matrix ...........done
59
Memory usage per processor = 40.9608 Mbytes
60
Step Temp TotEng KinEng PotEng Press Volume
61
0 31.104176 -898.55796 46.35782 -944.91578 -584.20571 19421.725
62
100 29.954062 -903.43223 44.643685 -948.07591 -646.45662 19421.725
63
200 29.952147 -900.39726 44.640831 -945.03809 -583.44492 19421.725
64
300 29.91148 -902.38105 44.58022 -946.96127 -626.6874 19421.725
65
400 29.936718 -900.07678 44.617835 -944.69461 -580.74144 19421.725
66
500 29.952289 -899.58418 44.641042 -944.22522 -570.0108 19421.725
67
600 29.980195 -901.64307 44.682633 -946.3257 -614.13849 19421.725
68
700 29.88447 -901.31686 44.539965 -945.85683 -604.74508 19421.725
69
800 29.876839 -900.32866 44.528592 -944.85725 -587.67852 19421.725
70
900 29.966977 -899.86769 44.662933 -944.53062 -581.80498 19421.725
71
1000 29.907621 -901.57887 44.574469 -946.15334 -613.00908 19421.725
72
Loop time of 1.44902 on 4 procs for 1000 steps with 500 atoms
74
Pair time (%) = 0.747129 (51.5609)
75
Neigh time (%) = 0 (0)
76
Comm time (%) = 0.295985 (20.4265)
77
Outpt time (%) = 0.00255066 (0.176027)
78
Other time (%) = 0.403357 (27.8365)
80
Nlocal: 125 ave 129 max 121 min
81
Histogram: 1 0 0 0 0 2 0 0 0 1
82
Nghost: 2563 ave 2567 max 2559 min
83
Histogram: 1 0 0 0 0 2 0 0 0 1
84
Neighs: 22787.2 ave 23476 max 22083 min
85
Histogram: 1 0 0 0 0 2 0 0 0 1
86
FullNghs: 45574.5 ave 47047 max 44066 min
87
Histogram: 1 0 0 0 0 2 0 0 0 1
89
Total # of neighbors = 182298
90
Ave neighs/atom = 364.596
91
Neighbor list builds = 0
2
--------------------------------------------------------------------------
3
mpirun was unable to launch the specified application as it could not access
4
or execute an executable:
6
Executable: ../../../lmp_openmpi
9
while attempting to start process rank 0.
10
--------------------------------------------------------------------------
11
4 total processes failed to start