5
variable n0 equal 0.0001
6
variable dn equal 2.0*${n0}
7
variable dn equal 2.0*0.00010000000000000000479
8
variable dt equal 0.0000001
11
timestep 9.9999999999999995475e-08
15
Lattice spacing in x,y,z = 1 1 1
16
region simRegion block -50 50 0 1 0 1
18
create_box 1 simRegion
19
Created orthogonal box = (-50 0 0) to (50 1 1)
20
4 by 1 by 1 MPI processor grid
21
mass 1 1.0 # need to keep this
24
# ID group atc PhysicsType ParameterFile
25
fix AtC all atc drift_diffusion Si_ddm.mat
26
ATC: constructing drift_diffusion coupling with parameter file Si_ddm.mat
28
ATC: peratom PE compute created with ID: 3
29
ATC: 1 materials defined from Si_ddm.mat
30
ATC: creating drift_diffusion extrinsic model
31
ATC: 1 materials defined from Si_ddm.mat
32
ATC: 1 materials defined from Si_ddm.mat
34
# ID part keywords nx ny nz region
35
fix_modify AtC mesh create 100 1 1 simRegion f p p
36
ATC: created uniform mesh with 404 nodes, 101 unique nodes, and 100 elements
38
fix_modify AtC mesh create_nodeset lbc -50.1 -49.9 -INF INF -INF INF
39
ATC: created nodeset lbc with 1 nodes
40
fix_modify AtC mesh create_nodeset rbc 49.9 50.1 -INF INF -INF INF
41
ATC: created nodeset rbc with 1 nodes
44
fix_modify AtC initial temperature all 300.0
45
fix_modify AtC initial electron_temperature all 300.0
46
fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0}
47
fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 0.00020000000000000000958 ${n0}
48
fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 0.00020000000000000000958 0.00010000000000000000479
50
# diffusion: dn/dx = 0
52
fix_modify AtC fix electron_density lbc ${n0}
53
fix_modify AtC fix electron_density lbc 0.00010000000000000000479
54
fix_modify AtC fix electron_density rbc ${n0}
55
fix_modify AtC fix electron_density rbc 0.00010000000000000000479
56
fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 1
57
fix_modify AtC fix electric_potential all linear 0 0 0 10 0 0 1
58
ATC: created function : 1 + 10(x-0)+0(y-0)+0(z-0)
59
variable perm equal 0.06
60
variable nD equal 1.0e-4
61
fix_modify AtC source electric_potential all ${nD}
62
fix_modify AtC source electric_potential all 0.00010000000000000000479
67
# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n
68
thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5]
69
thermo_modify format 1 %5i format 2 %7.2g
70
fix_modify AtC output no_atoms_ddmFE $s text
71
fix_modify AtC output no_atoms_ddmFE 10 text
72
ATC: Warning : text output can create _LARGE_ files
73
ATC: output custom names:
75
fix_modify AtC extrinsic electron_integration implicit
78
Memory usage per processor = 0.432198 Mbytes
79
Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5]
80
0 0 0.38734836 300 1.0987928e-07 300 0.011872454
81
10 1.2 0.3873484 300.00003 0.42381602 1.1554067e+09 0.011872454
82
20 2.3 0.38734851 300.00011 0.84762424 2.3107922e+09 0.011872453
83
30 3.5 0.38734869 300.00025 1.2714314 3.4661766e+09 0.011872354
84
40 4.7 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471
85
Loop time of 4.71853 on 4 procs for 40 steps with 0 atoms
88
Neigh time (%) = 0 (0)
89
Comm time (%) = 7.64728e-05 (0.00162069)
90
Outpt time (%) = 0.0349189 (0.740038)
91
Other time (%) = 4.68354 (99.2583)
93
Nlocal: 0 ave 0 max 0 min
94
Histogram: 4 0 0 0 0 0 0 0 0 0
95
Nghost: 0 ave 0 max 0 min
96
Histogram: 4 0 0 0 0 0 0 0 0 0
97
Neighs: 0 ave 0 max 0 min
98
Histogram: 4 0 0 0 0 0 0 0 0 0
99
FullNghs: 0 ave 0 max 0 min
100
Histogram: 4 0 0 0 0 0 0 0 0 0
102
Total # of neighbors = 0
103
Neighbor list builds = 0
106
# free electric field and allow shielding
107
fix_modify AtC unfix electric_potential all
108
fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1
109
fix_modify AtC fix electric_potential lbc linear 0 0 0 10 0 0 1
110
ATC: created function : 1 + 10(x-0)+0(y-0)+0(z-0)
111
fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1
112
fix_modify AtC fix electric_potential rbc linear 0 0 0 10 0 0 1
113
ATC: created function : 1 + 10(x-0)+0(y-0)+0(z-0)
114
fix_modify AtC extrinsic electron_integration implicit 10
117
Memory usage per processor = 0.432198 Mbytes
118
Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5]
119
40 0 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471
120
50 6 0.38734927 300.0007 2.127197 5.798188e+09 0.012062369
121
60 12 0.38734967 300.00101 2.5636712 6.9867833e+09 0.01226417
122
70 18 0.38735014 300.00137 3.0038699 8.1852725e+09 0.01246759
123
80 24 0.38735069 300.0018 3.4468819 9.3912166e+09 0.012666742
124
Loop time of 24.0846 on 4 procs for 40 steps with 0 atoms
126
Pair time (%) = 0 (0)
127
Neigh time (%) = 0 (0)
128
Comm time (%) = 9.39369e-05 (0.000390029)
129
Outpt time (%) = 0.0351821 (0.146077)
130
Other time (%) = 24.0493 (99.8535)
132
Nlocal: 0 ave 0 max 0 min
133
Histogram: 4 0 0 0 0 0 0 0 0 0
134
Nghost: 0 ave 0 max 0 min
135
Histogram: 4 0 0 0 0 0 0 0 0 0
136
Neighs: 0 ave 0 max 0 min
137
Histogram: 4 0 0 0 0 0 0 0 0 0
138
FullNghs: 0 ave 0 max 0 min
139
Histogram: 4 0 0 0 0 0 0 0 0 0
141
Total # of neighbors = 0
142
Neighbor list builds = 0