5
lattice fcc 4.08 origin 0.25 0.25 0.25
6
Lattice spacing in x,y,z = 4.08 4.08 4.08
7
region BOX block -8 8 -2 2 -2 2
10
Created orthogonal box = (-32.64 -8.16 -8.16) to (32.64 8.16 8.16)
11
4 by 1 by 1 MPI processor grid
13
region MD block -7 7 -2 2 -2 2
14
create_atoms 1 region MD
17
#pair_coeff * * Au_u3.eam
18
#pair_style lj/cut/smooth 5.456108274435118
19
pair_style lj/smooth/linear 5.456108274435118
20
pair_coeff * * 0.7242785984051078 2.598146797350056
22
# specify interal/ghost atoms
23
region FREE block -6 6 -2 2 -2 2
24
group internal region FREE
25
768 atoms in group internal
26
# specify inter-atomic potential
27
# specify neighbor/re-neighboring parameters
29
neigh_modify every 10 delay 0 check no
30
# setup thermal output
32
thermo_style custom step pe ke press lx ly lz
33
# ID group atc PhysicsType ParameterFile
34
fix PP1 internal atc field Au_CauchyBorn_linear.mat
35
ATC: constructing shape function field estimate with parameter file Au_CauchyBorn_linear.mat
37
ATC: peratom PE compute created with ID: 3
38
fix_modify PP1 mesh create 8 1 1 BOX f p p
39
ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
40
fix_modify PP1 fields add displacement
41
fix_modify PP1 fields add internal_energy stress cauchy_born_energy cauchy_born_stress
42
fix_modify PP1 gradients add displacement
43
fix_modify PP1 set reference_potential_energy 0 # correct cb and messes pe
44
# ID group atc PhysicsType ParameterFile
45
fix PP2 internal atc field Au_CauchyBorn.mat
46
ATC: constructing shape function field estimate with parameter file Au_CauchyBorn.mat
48
ATC: peratom PE compute created with ID: 3
49
fix_modify PP2 mesh create 8 1 1 BOX f p p
50
ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
51
fix_modify PP2 fields add cauchy_born_energy cauchy_born_stress internal_energy
52
fix_modify PP2 set reference_potential_energy
54
fix_modify PP1 output cb_unistrain_linearFE 1 text tensor_components binary
55
ATC: Warning : text output can create _LARGE_ files
56
ATC: output custom names:
58
fix_modify PP2 output cb_unistrain_refFE 1 text tensor_components
59
ATC: Warning : text output can create _LARGE_ files
60
ATC: output custom names:
62
log cb_unistrain_linear.log
64
thermo_style custom step v_step pe ke press lx ly lz
67
ATC: created cubic stress function:
69
c11=3.10501 0.00129914
70
c12=1.75749 0.000735332
71
c44=1.75749 0.000735332
72
ATC: CB stiffness: 28.7742 Einstein freq: 1.53992
73
ATC: computing bond matrix ...........done
74
ATC: CB stiffness: 28.7742 Einstein freq: 1.53992
75
Memory usage per processor = 43.9024 Mbytes
76
Step step PotEng KinEng Press Lx Ly Lz
77
0 0 -3435.8868 0 50.003991 65.28 16.32 16.32
78
1 0 -3435.8868 0 50.003991 65.28 16.32 16.32
79
Loop time of 0.00921357 on 4 procs for 1 steps with 896 atoms
81
Pair time (%) = 0.000425279 (4.61579)
82
Neigh time (%) = 0 (0)
83
Comm time (%) = 0.000171542 (1.86184)
84
Outpt time (%) = 0.000129223 (1.40253)
85
Other time (%) = 0.00848752 (92.1198)
87
Nlocal: 224 ave 256 max 192 min
88
Histogram: 2 0 0 0 0 0 0 0 0 2
89
Nghost: 903 ave 1116 max 690 min
90
Histogram: 2 0 0 0 0 0 0 0 0 2
91
Neighs: 4528 ave 5376 max 3648 min
92
Histogram: 2 0 0 0 0 0 0 0 0 2
93
FullNghs: 9056 ave 10752 max 7360 min
94
Histogram: 2 0 0 0 0 0 0 0 0 2
96
Total # of neighbors = 36224
97
Ave neighs/atom = 40.4286
98
Neighbor list builds = 0
100
variable step equal ${step}+1
101
variable step equal 0+1
102
displace_atoms all ramp x -0.1 0.1 x -100 100
106
ATC: computing bond matrix ...........done
107
Memory usage per processor = 43.9024 Mbytes
108
Step step PotEng KinEng Press Lx Ly Lz
109
1 1 -3435.904 0 -77.521908 65.28 16.32 16.32
110
2 1 -3435.904 0 -77.521908 65.28 16.32 16.32
111
Loop time of 0.0131642 on 4 procs for 1 steps with 896 atoms
113
Pair time (%) = 0.000412822 (3.13595)
114
Neigh time (%) = 0 (0)
115
Comm time (%) = 0.000241101 (1.83149)
116
Outpt time (%) = 0.000350773 (2.66461)
117
Other time (%) = 0.0121595 (92.3679)
119
Nlocal: 224 ave 256 max 192 min
120
Histogram: 2 0 0 0 0 0 0 0 0 2
121
Nghost: 903 ave 1116 max 690 min
122
Histogram: 2 0 0 0 0 0 0 0 0 2
123
Neighs: 4528 ave 5376 max 3648 min
124
Histogram: 2 0 0 0 0 0 0 0 0 2
125
FullNghs: 9056 ave 10752 max 7360 min
126
Histogram: 2 0 0 0 0 0 0 0 0 2
128
Total # of neighbors = 36224
129
Ave neighs/atom = 40.4286
130
Neighbor list builds = 0
132
variable step equal ${step}+1
133
variable step equal 1+1
134
displace_atoms all ramp x -0.1 0.1 x -100 100
138
ATC: computing bond matrix ...........done
139
Memory usage per processor = 43.9024 Mbytes
140
Step step PotEng KinEng Press Lx Ly Lz
141
2 2 -3435.8757 0 -203.99195 65.28 16.32 16.32
142
3 2 -3435.8757 0 -203.99195 65.28 16.32 16.32
143
Loop time of 0.0132811 on 4 procs for 1 steps with 896 atoms
145
Pair time (%) = 0.000422537 (3.18149)
146
Neigh time (%) = 0 (0)
147
Comm time (%) = 0.000141799 (1.06768)
148
Outpt time (%) = 0.000341833 (2.57383)
149
Other time (%) = 0.0123749 (93.177)
151
Nlocal: 224 ave 256 max 192 min
152
Histogram: 2 0 0 0 0 0 0 0 0 2
153
Nghost: 903 ave 1116 max 690 min
154
Histogram: 2 0 0 0 0 0 0 0 0 2
155
Neighs: 4528 ave 5376 max 3648 min
156
Histogram: 2 0 0 0 0 0 0 0 0 2
157
FullNghs: 9056 ave 10752 max 7360 min
158
Histogram: 2 0 0 0 0 0 0 0 0 2
160
Total # of neighbors = 36224
161
Ave neighs/atom = 40.4286
162
Neighbor list builds = 0