5
#lattice fcc 3.615 origin 0.25 0.25 0.25
6
lattice fcc 3.615 origin 0.01 0.01 0.01
7
Lattice spacing in x,y,z = 3.615 3.615 3.615
8
region BOX block -8 8 -2 2 -2 2
11
Created orthogonal box = (-28.92 -7.23 -7.23) to (28.92 7.23 7.23)
12
4 by 1 by 1 MPI processor grid
14
region MD block -7 7 -2 2 -2 2
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create_atoms 1 region MD
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# specify interal/ghost atoms
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region FREE block -6 6 -2 2 -2 2
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group internal region FREE
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768 atoms in group internal
22
# specify inter-atomic potential
24
pair_coeff * * ../../../../potentials/Cu_u3.eam
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# specify neighbor/re-neighboring parameters
27
neigh_modify every 10 delay 0 check no
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# setup thermal output
30
thermo_style custom step pe ke press lx ly lz
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# ID group atc PhysicsType ParameterFile
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fix AtC internal atc field Cu_CauchyBorn.mat
33
ATC: constructing shape function field estimate with parameter file Cu_CauchyBorn.mat
35
ATC: peratom PE compute created with ID: 3
36
fix_modify AtC mesh create 8 1 1 BOX f p p
37
ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
38
#fix_modify AtC kernel quartic_cylinder 10.0
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fix_modify AtC fields none
40
fix_modify AtC fields add displacement
41
fix_modify AtC fields add internal_energy stress
42
fix_modify AtC fields add cauchy_born_energy
43
fix_modify AtC fields add cauchy_born_stress
44
fix_modify AtC gradients add displacement
45
#fix_modify AtC fields add elastic_deformation_gradient
47
fix_modify AtC output cb_unistrain_eamFE 1 text tensor_components binary
48
ATC: Warning : text output can create _LARGE_ files
49
ATC: output custom names:
51
log cb_unistrain_eam.log
53
thermo_style custom step v_step pe ke press lx ly lz
56
ATC: CB stiffness: 12.0537 Einstein freq: 2718.63
57
ATC: computing bond matrix ...........done
58
Memory usage per processor = 22.7644 Mbytes
59
Step step PotEng KinEng Press Lx Ly Lz
60
0 0 -3138.143 0 -4765.0913 57.84 14.46 14.46
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1 0 -3138.143 0 -4765.0913 57.84 14.46 14.46
62
Loop time of 0.0115637 on 4 procs for 1 steps with 896 atoms
64
Pair time (%) = 0.00100994 (8.73371)
65
Neigh time (%) = 0 (0)
66
Comm time (%) = 0.000119567 (1.03398)
67
Outpt time (%) = 0.000117242 (1.01388)
68
Other time (%) = 0.010317 (89.2184)
70
Nlocal: 224 ave 256 max 192 min
71
Histogram: 2 0 0 0 0 0 0 0 0 2
72
Nghost: 684.75 ave 843 max 484 min
73
Histogram: 1 0 1 0 0 0 0 0 0 2
74
Neighs: 5808 ave 6912 max 4672 min
75
Histogram: 2 0 0 0 0 0 0 0 0 2
76
FullNghs: 11616 ave 13824 max 9408 min
77
Histogram: 2 0 0 0 0 0 0 0 0 2
79
Total # of neighbors = 46464
80
Ave neighs/atom = 51.8571
81
Neighbor list builds = 0
83
variable step equal ${step}+1
84
variable step equal 0+1
85
displace_atoms all ramp x -0.1 0.1 x -100 100
89
ATC: computing bond matrix ...........done
90
Memory usage per processor = 22.7644 Mbytes
91
Step step PotEng KinEng Press Lx Ly Lz
92
1 1 -3138.1235 0 -5936.0512 57.84 14.46 14.46
93
2 1 -3138.1235 0 -5936.0512 57.84 14.46 14.46
94
Loop time of 0.0144299 on 4 procs for 1 steps with 896 atoms
96
Pair time (%) = 0.000923634 (6.40082)
97
Neigh time (%) = 0 (0)
98
Comm time (%) = 0.000142097 (0.984741)
99
Outpt time (%) = 0.00132281 (9.1671)
100
Other time (%) = 0.0120414 (83.4473)
102
Nlocal: 224 ave 256 max 192 min
103
Histogram: 2 0 0 0 0 0 0 0 0 2
104
Nghost: 684.75 ave 843 max 484 min
105
Histogram: 1 0 1 0 0 0 0 0 0 2
106
Neighs: 5808 ave 6912 max 4672 min
107
Histogram: 2 0 0 0 0 0 0 0 0 2
108
FullNghs: 11616 ave 13824 max 9408 min
109
Histogram: 2 0 0 0 0 0 0 0 0 2
111
Total # of neighbors = 46464
112
Ave neighs/atom = 51.8571
113
Neighbor list builds = 0
115
variable step equal ${step}+1
116
variable step equal 1+1
117
displace_atoms all ramp x -0.1 0.1 x -100 100
121
ATC: computing bond matrix ...........done
122
Memory usage per processor = 22.7644 Mbytes
123
Step step PotEng KinEng Press Lx Ly Lz
124
2 2 -3138.0934 0 -7103.7691 57.84 14.46 14.46
125
3 2 -3138.0934 0 -7103.7691 57.84 14.46 14.46
126
Loop time of 0.0138727 on 4 procs for 1 steps with 896 atoms
128
Pair time (%) = 0.000919759 (6.62997)
129
Neigh time (%) = 0 (0)
130
Comm time (%) = 0.000141084 (1.01699)
131
Outpt time (%) = 0.00130945 (9.43905)
132
Other time (%) = 0.0115024 (82.914)
134
Nlocal: 224 ave 256 max 192 min
135
Histogram: 2 0 0 0 0 0 0 0 0 2
136
Nghost: 684.75 ave 843 max 484 min
137
Histogram: 1 0 1 0 0 0 0 0 0 2
138
Neighs: 5808 ave 6912 max 4672 min
139
Histogram: 2 0 0 0 0 0 0 0 0 2
140
FullNghs: 11616 ave 13824 max 9408 min
141
Histogram: 2 0 0 0 0 0 0 0 0 2
143
Total # of neighbors = 46464
144
Ave neighs/atom = 51.8571
145
Neighbor list builds = 0