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a04f267b54496befccb9082f31f01ff8f33e0e0c
lammps/examples/USER/atc/elastic/cnt_electrostatic.screen
jzimmer a04f267b54 ATC version 2.0, date: Aug22 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10655 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-08-22 23:31:13 +00:00

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LAMMPS (24 Aug 2013)
units metal
atom_style atomic
lattice diamond 3.6
Lattice spacing in x,y,z = 3.6 3.6 3.6
pair_style tersoff
boundary s s f
read_data tube_8_4.init
Reading data file ...
orthogonal box = (-4.34588 -4.34588 0) to (4.34588 4.34588 104.296)
1 by 1 by 4 MPI processor grid
1008 atoms
1008 velocities
# PARAMETERS-----------------------------
variable L equal zhi-zlo
variable R equal 12.1/2
variable xhiFE equal 5.0*$R
variable xhiFE equal 5.0*6.0499999999999998224
variable xloFE equal -${xhiFE}
variable xloFE equal -30.25
variable yhiFE equal $R
variable yhiFE equal 6.0499999999999998224
variable yloFE equal -${xhiFE}
variable yloFE equal -30.25
variable zhiFE equal zhi
variable zloFE equal zlo+10
print "Length $L [${zloFE}, ${zhiFE}]"
Length 104.29551668000000575 [10, 104.29551668000000575]
variable E equal 10.0
print "Electric field $E"
Electric field 10
variable drhodx equal 0.0001
variable s equal 50
# END -----------------------------------
#pair_coeff * * SiC.tersoff C
pair_coeff * * ../../../../potentials/SiC.tersoff C
mass * 12.01
# all atoms simulation
region feRegion block ${xloFE} ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
region feRegion block -30.25 ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
region feRegion block -30.25 30.25 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
region feRegion block -30.25 30.25 -30.25 ${yhiFE} ${zloFE} ${zhiFE} units box
region feRegion block -30.25 30.25 -30.25 6.0499999999999998224 ${zloFE} ${zhiFE} units box
region feRegion block -30.25 30.25 -30.25 6.0499999999999998224 10 ${zhiFE} units box
region feRegion block -30.25 30.25 -30.25 6.0499999999999998224 10 104.29551668000000575 units box
group internal region feRegion
908 atoms in group internal
variable nAll equal count(all)
variable nGhost equal count(all)-count(internal)
print ">>> number of stationary ghosts: ${nGhost} of ${nAll}"
>>> number of stationary ghosts: 100 of 1008
neighbor 5. bin
neigh_modify every 10 delay 0 check no
timestep 0.0005
# coupling
fix AtC internal atc electrostatic CNT_electrostatic.mat
ATC: constructing electrostatic mechanical coupling with parameter file CNT_electrostatic.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: computed mass density : 2.05933
ATC: 1 materials defined from CNT_electrostatic.mat
ATC: creating electrostatic extrinsic model
ATC: computed mass density : 2.05933
ATC: 1 materials defined from CNT_electrostatic.mat
ATC: computed mass density : 2.05933
ATC: 1 materials defined from CNT_electrostatic.mat
fix_modify AtC internal_quadrature off
fix_modify AtC omit atomic_charge
fix_modify AtC mesh create 5 1 12 feRegion f p f
ATC: created uniform mesh with 156 nodes, 78 unique nodes, and 60 elements
# initial & boundary conditions
fix_modify AtC initial displacement x all 0.0
fix_modify AtC initial displacement y all 0.0
fix_modify AtC initial displacement z all 0.0
fix_modify AtC initial velocity x all 0.0
fix_modify AtC initial velocity y all 0.0
fix_modify AtC initial velocity z all 0.0
fix_modify AtC initial electric_potential all 0.0
variable a equal -$R-0.1
variable a equal -6.0499999999999998224-0.1
variable b equal $R+0.1
variable b equal 6.0499999999999998224+0.1
fix_modify AtC mesh create_nodeset tube $a $b $a $b ${zloFE} ${zhiFE} units box
fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 $b $a $b ${zloFE} ${zhiFE} units box
fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 6.1499999999999994671 $a $b ${zloFE} ${zhiFE} units box
fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 6.1499999999999994671 -6.1499999999999994671 $b ${zloFE} ${zhiFE} units box
fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 6.1499999999999994671 -6.1499999999999994671 6.1499999999999994671 ${zloFE} ${zhiFE} units box
fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 6.1499999999999994671 -6.1499999999999994671 6.1499999999999994671 10 ${zhiFE} units box
fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 6.1499999999999994671 -6.1499999999999994671 6.1499999999999994671 10 104.29551668000000575 units box
ATC: created nodeset tube with 26 nodes
variable a equal ${zloFE}-0.1
variable a equal 10-0.1
variable b equal ${zloFE}+0.1
variable b equal 10+0.1
fix_modify AtC mesh create_nodeset lbc ${xloFE} ${xhiFE} ${xloFE} ${xhiFE} $a $b units box
fix_modify AtC mesh create_nodeset lbc -30.25 ${xhiFE} ${xloFE} ${xhiFE} $a $b units box
fix_modify AtC mesh create_nodeset lbc -30.25 30.25 ${xloFE} ${xhiFE} $a $b units box
fix_modify AtC mesh create_nodeset lbc -30.25 30.25 -30.25 ${xhiFE} $a $b units box
fix_modify AtC mesh create_nodeset lbc -30.25 30.25 -30.25 30.25 $a $b units box
fix_modify AtC mesh create_nodeset lbc -30.25 30.25 -30.25 30.25 9.9000000000000003553 $b units box
fix_modify AtC mesh create_nodeset lbc -30.25 30.25 -30.25 30.25 9.9000000000000003553 10.099999999999999645 units box
ATC: created nodeset lbc with 6 nodes
variable a equal ${xhiFE}-0.1
variable a equal 30.25-0.1
variable b equal ${xhiFE}+0.1
variable b equal 30.25+0.1
fix_modify AtC mesh create_nodeset top $a $b ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
fix_modify AtC mesh create_nodeset top 30.149999999999998579 $b ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
fix_modify AtC mesh create_nodeset top 30.149999999999998579 30.350000000000001421 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
fix_modify AtC mesh create_nodeset top 30.149999999999998579 30.350000000000001421 -30.25 ${yhiFE} ${zloFE} ${zhiFE} units box
fix_modify AtC mesh create_nodeset top 30.149999999999998579 30.350000000000001421 -30.25 6.0499999999999998224 ${zloFE} ${zhiFE} units box
fix_modify AtC mesh create_nodeset top 30.149999999999998579 30.350000000000001421 -30.25 6.0499999999999998224 10 ${zhiFE} units box
fix_modify AtC mesh create_nodeset top 30.149999999999998579 30.350000000000001421 -30.25 6.0499999999999998224 10 104.29551668000000575 units box
ATC: created nodeset top with 13 nodes
variable a equal ${xloFE}-0.1
variable a equal -30.25-0.1
variable b equal ${xloFE}+0.1
variable b equal -30.25+0.1
fix_modify AtC mesh create_nodeset bot $a $b ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
fix_modify AtC mesh create_nodeset bot -30.350000000000001421 $b ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
fix_modify AtC mesh create_nodeset bot -30.350000000000001421 -30.149999999999998579 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
fix_modify AtC mesh create_nodeset bot -30.350000000000001421 -30.149999999999998579 -30.25 ${yhiFE} ${zloFE} ${zhiFE} units box
fix_modify AtC mesh create_nodeset bot -30.350000000000001421 -30.149999999999998579 -30.25 6.0499999999999998224 ${zloFE} ${zhiFE} units box
fix_modify AtC mesh create_nodeset bot -30.350000000000001421 -30.149999999999998579 -30.25 6.0499999999999998224 10 ${zhiFE} units box
fix_modify AtC mesh create_nodeset bot -30.350000000000001421 -30.149999999999998579 -30.25 6.0499999999999998224 10 104.29551668000000575 units box
ATC: created nodeset bot with 13 nodes
fix_modify AtC fix displacement x lbc 0.
fix_modify AtC fix displacement y lbc 0.
fix_modify AtC fix displacement z lbc 0.
fix_modify AtC fix velocity x lbc 0.
fix_modify AtC fix velocity y lbc 0.
fix_modify AtC fix velocity z lbc 0.
fix_modify AtC fix electron_density all 0.0
#fix_modify AtC fix electron_density tube 0.2
fix_modify AtC fix electron_density tube linear 0 0 0 0 0 ${drhodx} 0
fix_modify AtC fix electron_density tube linear 0 0 0 0 0 0.00010000000000000000479 0
ATC: created function : 0 + 0(x-0)+0(y-0)+0.0001(z-0)
fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 0 0
fix_modify AtC fix electric_potential all linear 0 0 0 10 0 0 0 0
ATC: created function : 0 + 10(x-0)+0(y-0)+0(z-0)
fix_modify AtC control momentum flux
# run
thermo_style custom step cpu etotal ke
thermo 1#$s
fix_modify AtC output cnt_electrostaticFE $s full_text
fix_modify AtC output cnt_electrostaticFE 50 full_text
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
fix_modify AtC output index step
# NOTE not recognized as vector by paraview
variable uX atom x-f_AtC[1]
variable uY atom y-f_AtC[2]
variable uZ atom z-f_AtC[3]
variable rho atom mass*f_AtC[4]
dump CONFIG all custom $s cnt_electrostatic.dmp id type x y z v_uX v_uY v_uZ v_rho
dump CONFIG all custom 50 cnt_electrostatic.dmp id type x y z v_uX v_uY v_uZ v_rho
log cnt_electrostatic.log
#run 1000
# fixed charge, bc on potential
fix_modify AtC unfix electric_potential all
fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 0 0
fix_modify AtC fix electric_potential lbc linear 0 0 0 10 0 0 0 0
ATC: created function : 0 + 10(x-0)+0(y-0)+0(z-0)
fix_modify AtC fix electric_potential top linear 0 0 0 $E 0 0 0 0
fix_modify AtC fix electric_potential top linear 0 0 0 10 0 0 0 0
ATC: created function : 0 + 10(x-0)+0(y-0)+0(z-0)
fix_modify AtC fix electric_potential bot linear 0 0 0 $E 0 0 0 0
fix_modify AtC fix electric_potential bot linear 0 0 0 10 0 0 0 0
ATC: created function : 0 + 10(x-0)+0(y-0)+0(z-0)
run 1000
Setting up run ...
ATC: WARNING: material: [cnt] cannot find electron_flux
ATC: WARNING: physics model: [electrostatic], material: [cnt] does not provide all interfaces for <electron_density> physics and will be treated as null
Memory usage per processor = 53.947 Mbytes
Step CPU TotEng KinEng
0 0 -7315.3918 4.2386027e-06
1 0.046113968 -7315.3918 8.3975109e-06
2 0.065439939 -7315.3918 1.4120368e-05
3 0.084903955 -7315.3918 2.1378868e-05
4 0.10450387 -7315.3918 3.0172501e-05
5 0.12368798 -7315.3918 4.0500585e-05
6 0.15981007 -7315.3918 5.2362272e-05
7 0.19897795 -7315.3918 6.5756548e-05
8 0.24255705 -7315.3918 8.0682245e-05
9 0.2816689 -7315.3918 9.713804e-05
10 0.33888292 -7315.3918 0.00011512246
11 0.37801099 -7315.3918 0.00013463391
12 0.41714692 -7315.3918 0.00015567063
13 0.43615294 -7315.3918 0.00017823074
14 0.45498705 -7315.3918 0.00020231225
15 0.49391007 -7315.3918 0.00022791303
16 0.51285386 -7315.3918 0.00025503085
17 0.54186893 -7315.3918 0.00028366338
18 0.58091092 -7315.3918 0.00031380817
19 0.59984994 -7315.3918 0.0003454627
20 0.64706802 -7315.3918 0.00037862437
21 0.6759429 -7315.3918 0.0004132905
22 0.71487093 -7315.3918 0.00044945835
23 0.73376989 -7315.3918 0.00048712513
24 0.75261998 -7315.3918 0.00052628798
25 0.77141285 -7315.3918 0.00056694404
26 0.7901969 -7315.3918 0.00060909036
27 0.80897999 -7315.3918 0.00065272401
28 0.847929 -7315.3918 0.00069784199
29 0.88493204 -7315.3917 0.00074444131
30 0.93208599 -7315.3917 0.00079251893
31 0.95118403 -7315.3917 0.00084207182
32 0.97028494 -7315.3917 0.00089309691
33 0.98921895 -7315.3917 0.00094559113
34 1.008528 -7315.3917 0.00099955142
35 1.0274 -7315.3917 0.0010549747
36 1.105341 -7315.3917 0.0011118579
37 1.1440699 -7315.3917 0.0011701978
38 1.1829031 -7315.3917 0.0012299916
39 1.2216849 -7315.3917 0.001291236
40 1.278784 -7315.3917 0.001353928
41 1.3177929 -7315.3917 0.0014180645
42 1.3568211 -7315.3917 0.0014836425
43 1.385802 -7315.3917 0.0015506588
44 1.4246659 -7315.3917 0.0016191104
45 1.4638259 -7315.3917 0.0016889941
46 1.502795 -7315.3917 0.0017603069
47 1.541851 -7315.3917 0.0018330457
48 1.5607419 -7315.3917 0.0019072073
49 1.589607 -7315.3916 0.0019827887
50 1.674988 -7315.3916 0.0020597866
51 1.6940091 -7315.3916 0.002138198
52 1.7128999 -7315.3916 0.0022180196
53 1.7318199 -7315.3916 0.0022992484
54 1.750716 -7315.3916 0.0023818813
55 1.769623 -7315.3916 0.0024659149
56 1.808646 -7315.3916 0.0025513463
57 1.847609 -7315.3916 0.0026381721
58 1.8864839 -7315.3916 0.0027263893
59 1.9054379 -7315.3916 0.0028159946
60 1.9325058 -7315.3916 0.0029069848
61 1.951411 -7315.3916 0.0029993569
62 1.9702179 -7315.3916 0.0030931075
63 1.989028 -7315.3915 0.0031882335
64 2.0280058 -7315.3915 0.0032847318
65 2.0569959 -7315.3915 0.0033825991
66 2.075861 -7315.3915 0.0034818323
67 2.094718 -7315.3915 0.0035824284
68 2.1336501 -7315.3915 0.0036843841
69 2.1627989 -7315.3915 0.0037876964
70 2.1998808 -7315.3915 0.0038923623
71 2.2388599 -7315.3915 0.0039983787
72 2.2778139 -7315.3915 0.0041057427
73 2.3166718 -7315.3915 0.0042144511
74 2.345798 -7315.3915 0.0043245012
75 2.384841 -7315.3915 0.0044358899
76 2.423732 -7315.3914 0.0045486143
77 2.462599 -7315.3914 0.0046626717
78 2.5014279 -7315.3914 0.0047780591
79 2.520313 -7315.3914 0.0048947738
80 2.5676119 -7315.3914 0.0050128131
81 2.606549 -7315.3914 0.005132174
82 2.6354439 -7315.3914 0.0052528541
83 2.6541619 -7315.3914 0.0053748505
84 2.67292 -7315.3914 0.0054981606
85 2.6916769 -7315.3914 0.0056227818
86 2.7204819 -7315.3913 0.0057487114
87 2.7495658 -7315.3913 0.0058759467
88 2.7683709 -7315.3913 0.0060044851
89 2.7872529 -7315.3913 0.006134324
90 2.8346539 -7315.3913 0.0062654606
91 2.8638949 -7315.3913 0.0063978923
92 2.882905 -7315.3913 0.0065316164
93 2.901901 -7315.3913 0.0066666301
94 2.920805 -7315.3913 0.0068029305
95 2.939652 -7315.3913 0.006940515
96 2.9685709 -7315.3912 0.0070793805
97 3.007683 -7315.3912 0.0072195241
98 3.026669 -7315.3912 0.0073609428
99 3.045532 -7315.3912 0.0075036336
100 3.1150219 -7315.3912 0.0076475932
101 3.1340189 -7315.3912 0.0077928183
102 3.1629 -7315.3912 0.0079393056
103 3.201859 -7315.3912 0.0080870517
104 3.240865 -7315.3912 0.0082360529
105 3.259795 -7315.3911 0.0083863055
106 3.288774 -7315.3911 0.0085378058
107 3.3277709 -7315.3911 0.0086905498
108 3.3466179 -7315.3911 0.0088445335
109 3.3654599 -7315.3911 0.0089997527
110 3.412554 -7315.3911 0.0091562032
111 3.441534 -7315.3911 0.0093138804
112 3.4604399 -7315.3911 0.00947278
113 3.499403 -7315.3911 0.0096328972
114 3.538415 -7315.391 0.0097942273
115 3.5673659 -7315.391 0.0099567653
116 3.5862288 -7315.391 0.010120506
117 3.615113 -7315.391 0.010285445
118 3.6370509 -7315.391 0.010451576
119 3.6559029 -7315.391 0.010618895
120 3.702992 -7315.391 0.010787395
121 3.7219229 -7315.391 0.010957072
122 3.7610021 -7315.3909 0.011127918
123 3.780159 -7315.3909 0.01129993
124 3.7989779 -7315.3909 0.0114731
125 3.828068 -7315.3909 0.011647424
126 3.8472281 -7315.3909 0.011822894
127 3.866101 -7315.3909 0.011999506
128 3.8969688 -7315.3909 0.012177252
129 3.9259241 -7315.3908 0.012356127
130 3.962903 -7315.3908 0.012536125
131 3.9918189 -7315.3908 0.012717239
132 4.0207028 -7315.3908 0.012899462
133 4.0395429 -7315.3908 0.01308279
134 4.078469 -7315.3908 0.013267215
135 4.0974069 -7315.3908 0.01345273
136 4.1162629 -7315.3908 0.01363933
137 4.1350698 -7315.3907 0.013827009
138 4.163959 -7315.3907 0.014015759
139 4.182873 -7315.3907 0.014205574
140 4.2199359 -7315.3907 0.014396449
141 4.2591519 -7315.3907 0.014588376
142 4.278187 -7315.3907 0.014781349
143 4.3071699 -7315.3907 0.014975362
144 4.3359869 -7315.3906 0.015170409
145 4.354852 -7315.3906 0.015366482
146 4.383971 -7315.3906 0.015563577
147 4.4128759 -7315.3906 0.015761685
148 4.431668 -7315.3906 0.015960802
149 4.450531 -7315.3906 0.01616092
150 4.5056 -7315.3905 0.016362034
151 4.5246909 -7315.3905 0.016564137
152 4.5636299 -7315.3905 0.016767223
153 4.592572 -7315.3905 0.016971286
154 4.611464 -7315.3905 0.017176319
155 4.6504951 -7315.3905 0.017382317
156 4.6696329 -7315.3905 0.017589273
157 4.6985741 -7315.3904 0.01779718
158 4.727566 -7315.3904 0.018006034
159 4.7464459 -7315.3904 0.018215827
160 4.773387 -7315.3904 0.018426554
161 4.802227 -7315.3904 0.018638208
162 4.8211169 -7315.3904 0.018850784
163 4.840013 -7315.3903 0.019064276
164 4.8793349 -7315.3903 0.019278677
165 4.9085629 -7315.3903 0.019493981
166 4.9276009 -7315.3903 0.019710184
167 4.966459 -7315.3903 0.019927278
168 4.9853089 -7315.3903 0.020145259
169 5.004179 -7315.3902 0.02036412
170 5.0512979 -7315.3902 0.020583855
171 5.0703039 -7315.3902 0.02080446
172 5.0892999 -7315.3902 0.021025928
173 5.1182189 -7315.3902 0.021248253
174 5.1371009 -7315.3902 0.021471431
175 5.156004 -7315.3901 0.021695456
176 5.1849411 -7315.3901 0.021920323
177 5.2237968 -7315.3901 0.022146026
178 5.2425179 -7315.3901 0.022372559
179 5.2714229 -7315.3901 0.022599919
180 5.3082089 -7315.3901 0.0228281
181 5.3369889 -7315.39 0.023057097
182 5.3658619 -7315.39 0.023286904
183 5.3847198 -7315.39 0.023517518
184 5.403543 -7315.39 0.023748934
185 5.4323719 -7315.39 0.023981146
186 5.4512739 -7315.3899 0.024214151
187 5.47018 -7315.3899 0.024447944
188 5.4991291 -7315.3899 0.024682521
189 5.5381029 -7315.3899 0.024917876
190 5.5649679 -7315.3899 0.025154007
191 5.5938499 -7315.3898 0.025390909
192 5.6227019 -7315.3898 0.025628577
193 5.641659 -7315.3898 0.025867009
194 5.6806369 -7315.3898 0.026106199
195 5.6995049 -7315.3898 0.026346144
196 5.718415 -7315.3897 0.026586841
197 5.7473578 -7315.3897 0.026828285
198 5.7663009 -7315.3897 0.027070473
199 5.7852039 -7315.3897 0.0273134
200 5.844939 -7315.3897 0.027557065
201 5.8739018 -7315.3896 0.027801461
202 5.892797 -7315.3896 0.028046587
203 5.9316549 -7315.3896 0.028292439
204 5.950604 -7315.3896 0.028539012
205 5.9795411 -7315.3896 0.028786304
206 6.008538 -7315.3895 0.02903431
207 6.0273681 -7315.3895 0.029283027
208 6.0461929 -7315.3895 0.029532451
209 6.0750799 -7315.3895 0.029782578
210 6.1020598 -7315.3895 0.030033406
211 6.1210649 -7315.3894 0.030284929
212 6.160486 -7315.3894 0.030537145
213 6.1893389 -7315.3894 0.030790049
214 6.2082019 -7315.3894 0.031043637
215 6.2471941 -7315.3894 0.031297905
216 6.266063 -7315.3893 0.03155285
217 6.284847 -7315.3893 0.031808467
218 6.3237541 -7315.3893 0.032064752
219 6.342566 -7315.3893 0.0323217
220 6.369513 -7315.3892 0.032579308
221 6.398469 -7315.3892 0.032837571
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650 17.243726 -7315.3719 0.16105162
651 17.263199 -7315.3718 0.16133024
652 17.282296 -7315.3718 0.16160854
653 17.301407 -7315.3717 0.16188651
654 17.320454 -7315.3717 0.16216417
655 17.339561 -7315.3716 0.1624415
656 17.358708 -7315.3716 0.16271851
657 17.377916 -7315.3715 0.16299519
658 17.397049 -7315.3715 0.16327155
659 17.416152 -7315.3714 0.16354758
660 17.443359 -7315.3713 0.16382329
661 17.462612 -7315.3713 0.16409866
662 17.481738 -7315.3712 0.16437371
663 17.500992 -7315.3712 0.16464842
664 17.52026 -7315.3711 0.16492281
665 17.539371 -7315.3711 0.16519686
666 17.558546 -7315.371 0.16547058
667 17.577705 -7315.371 0.16574397
668 17.596951 -7315.3709 0.16601702
669 17.616089 -7315.3709 0.16628974
670 17.643279 -7315.3708 0.16656212
671 17.662437 -7315.3708 0.16683416
672 17.681544 -7315.3707 0.16710586
673 17.700608 -7315.3706 0.16737722
674 17.719726 -7315.3706 0.16764824
675 17.738814 -7315.3705 0.16791891
676 17.757791 -7315.3705 0.16818925
677 17.776789 -7315.3704 0.16845923
678 17.795776 -7315.3704 0.16872887
679 17.814874 -7315.3703 0.16899816
680 17.841912 -7315.3703 0.1692671
681 17.861014 -7315.3702 0.16953569
682 17.880062 -7315.3702 0.16980393
683 17.899125 -7315.3701 0.17007181
684 17.918227 -7315.37 0.17033933
685 17.937261 -7315.37 0.17060649
686 17.956228 -7315.3699 0.1708733
687 17.975306 -7315.3699 0.17113974
688 17.994273 -7315.3698 0.17140581
689 18.013432 -7315.3698 0.17167152
690 18.040424 -7315.3697 0.17193686
691 18.05951 -7315.3697 0.17220183
692 18.078597 -7315.3696 0.17246642
693 18.097718 -7315.3696 0.17273064
694 18.116797 -7315.3695 0.17299447
695 18.135817 -7315.3694 0.17325793
696 18.154863 -7315.3694 0.173521
697 18.174033 -7315.3693 0.17378368
698 18.193055 -7315.3693 0.17404597
699 18.212065 -7315.3692 0.17430787
700 18.257405 -7315.3692 0.17456936
701 18.276661 -7315.3691 0.17483046
702 18.295793 -7315.3691 0.17509116
703 18.31486 -7315.369 0.17535145
704 18.333921 -7315.3689 0.17561133
705 18.353203 -7315.3689 0.1758708
706 18.372356 -7315.3688 0.17612985
707 18.391444 -7315.3688 0.17638849
708 18.41064 -7315.3687 0.1766467
709 18.429721 -7315.3687 0.17690448
710 18.457036 -7315.3686 0.17716183
711 18.47611 -7315.3686 0.17741876
712 18.495189 -7315.3685 0.17767524
713 18.514244 -7315.3684 0.17793129
714 18.533364 -7315.3684 0.17818689
715 18.552493 -7315.3683 0.17844205
716 18.571618 -7315.3683 0.17869675
717 18.590721 -7315.3682 0.17895101
718 18.609883 -7315.3682 0.17920481
719 18.62892 -7315.3681 0.17945815
720 18.656155 -7315.368 0.17971103
721 18.675144 -7315.368 0.17996344
722 18.694122 -7315.3679 0.18021538
723 18.713134 -7315.3679 0.18046686
724 18.732176 -7315.3678 0.18071786
725 18.751217 -7315.3678 0.18096838
726 18.770172 -7315.3677 0.18121842
727 18.789224 -7315.3676 0.18146799
728 18.808222 -7315.3676 0.18171706
729 18.827219 -7315.3675 0.18196565
730 18.854376 -7315.3675 0.18221375
731 18.873544 -7315.3674 0.18246136
732 18.892851 -7315.3674 0.18270847
733 18.911832 -7315.3673 0.18295508
734 18.930853 -7315.3672 0.1832012
735 18.949971 -7315.3672 0.18344681
736 18.968987 -7315.3671 0.18369192
737 18.988006 -7315.3671 0.18393653
738 19.006964 -7315.367 0.18418062
739 19.026039 -7315.367 0.18442421
740 19.053348 -7315.3669 0.18466728
741 19.072432 -7315.3669 0.18490984
742 19.091419 -7315.3668 0.18515188
743 19.110406 -7315.3667 0.18539341
744 19.129346 -7315.3667 0.18563442
745 19.148416 -7315.3666 0.1858749
746 19.167428 -7315.3666 0.18611487
747 19.186408 -7315.3665 0.1863543
748 19.205414 -7315.3664 0.18659321
749 19.22439 -7315.3664 0.1868316
750 19.269552 -7315.3663 0.18706945
751 19.288769 -7315.3663 0.18730677
752 19.307901 -7315.3662 0.18754356
753 19.327003 -7315.3662 0.18777982
754 19.346206 -7315.3661 0.18801554
755 19.365316 -7315.366 0.18825072
756 19.384482 -7315.366 0.18848536
757 19.403652 -7315.3659 0.18871946
758 19.422798 -7315.3659 0.18895302
759 19.441856 -7315.3658 0.18918604
760 19.468943 -7315.3658 0.18941851
761 19.48796 -7315.3657 0.18965044
762 19.506931 -7315.3656 0.18988182
763 19.525873 -7315.3656 0.19011264
764 19.544901 -7315.3655 0.19034292
765 19.56383 -7315.3655 0.19057265
766 19.582758 -7315.3654 0.19080182
767 19.60178 -7315.3654 0.19103044
768 19.620735 -7315.3653 0.1912585
769 19.63979 -7315.3652 0.19148601
770 19.666937 -7315.3652 0.19171296
771 19.685967 -7315.3651 0.19193934
772 19.704934 -7315.3651 0.19216517
773 19.723946 -7315.365 0.19239044
774 19.743107 -7315.365 0.19261514
775 19.762125 -7315.3649 0.19283927
776 19.781213 -7315.3648 0.19306284
777 19.800289 -7315.3648 0.19328584
778 19.819364 -7315.3647 0.19350828
779 19.838434 -7315.3647 0.19373014
780 19.865513 -7315.3646 0.19395143
781 19.88463 -7315.3645 0.19417215
782 19.903569 -7315.3645 0.19439229
783 19.922451 -7315.3644 0.19461186
784 19.941404 -7315.3644 0.19483084
785 19.960555 -7315.3643 0.19504925
786 19.979545 -7315.3643 0.19526708
787 19.998547 -7315.3642 0.19548433
788 20.01742 -7315.3641 0.19570099
789 20.036363 -7315.3641 0.19591706
790 20.063415 -7315.364 0.19613255
791 20.082376 -7315.364 0.19634745
792 20.101308 -7315.3639 0.19656175
793 20.12022 -7315.3639 0.19677546
794 20.139249 -7315.3638 0.19698857
795 20.158262 -7315.3637 0.19720108
796 20.17728 -7315.3637 0.19741299
797 20.196264 -7315.3636 0.1976243
798 20.215232 -7315.3636 0.197835
799 20.234222 -7315.3635 0.19804509
800 20.279433 -7315.3635 0.19825457
801 20.298753 -7315.3634 0.19846343
802 20.317885 -7315.3633 0.19867167
803 20.337119 -7315.3633 0.19887929
804 20.356259 -7315.3632 0.19908629
805 20.375456 -7315.3632 0.19929266
806 20.394658 -7315.3631 0.1994984
807 20.413865 -7315.3631 0.1997035
808 20.432974 -7315.363 0.19990796
809 20.452089 -7315.3629 0.20011178
810 20.47943 -7315.3629 0.20031496
811 20.498613 -7315.3628 0.20051749
812 20.517697 -7315.3628 0.20071936
813 20.536901 -7315.3627 0.20092058
814 20.556144 -7315.3626 0.20112113
815 20.575273 -7315.3626 0.20132103
816 20.59446 -7315.3625 0.20152025
817 20.613551 -7315.3625 0.2017188
818 20.6326 -7315.3624 0.20191667
819 20.651698 -7315.3624 0.20211386
820 20.679029 -7315.3623 0.20231036
821 20.698111 -7315.3622 0.20250618
822 20.717154 -7315.3622 0.2027013
823 20.73624 -7315.3621 0.20289573
824 20.755361 -7315.3621 0.20308946
825 20.77441 -7315.362 0.20328247
826 20.793496 -7315.362 0.20347478
827 20.812499 -7315.3619 0.20366638
828 20.831608 -7315.3618 0.20385726
829 20.85069 -7315.3618 0.20404742
830 20.877915 -7315.3617 0.20423685
831 20.897127 -7315.3617 0.20442555
832 20.916104 -7315.3616 0.20461352
833 20.935149 -7315.3616 0.20480075
834 20.954176 -7315.3615 0.20498725
835 20.973111 -7315.3614 0.205173
836 20.991985 -7315.3614 0.205358
837 21.010911 -7315.3613 0.20554225
838 21.029811 -7315.3613 0.20572574
839 21.048674 -7315.3612 0.20590848
840 21.075948 -7315.3612 0.20609045
841 21.095044 -7315.3611 0.20627166
842 21.114099 -7315.361 0.2064521
843 21.133139 -7315.361 0.20663177
844 21.15212 -7315.3609 0.20681066
845 21.171176 -7315.3609 0.20698878
846 21.190225 -7315.3608 0.20716611
847 21.209316 -7315.3608 0.20734266
848 21.228335 -7315.3607 0.20751842
849 21.247426 -7315.3606 0.20769339
850 21.292866 -7315.3606 0.20786757
851 21.312121 -7315.3605 0.20804095
852 21.331241 -7315.3605 0.20821353
853 21.35028 -7315.3604 0.2083853
854 21.369404 -7315.3604 0.20855628
855 21.388498 -7315.3603 0.20872644
856 21.407574 -7315.3602 0.20889579
857 21.426633 -7315.3602 0.20906433
858 21.445931 -7315.3601 0.20923205
859 21.465087 -7315.3601 0.20939895
860 21.492365 -7315.36 0.20956503
861 21.511607 -7315.3599 0.20973029
862 21.530644 -7315.3599 0.20989472
863 21.549699 -7315.3598 0.21005832
864 21.568784 -7315.3598 0.21022108
865 21.587885 -7315.3597 0.21038301
866 21.606932 -7315.3597 0.21054411
867 21.626074 -7315.3596 0.21070436
868 21.645121 -7315.3595 0.21086378
869 21.664133 -7315.3595 0.21102234
870 21.691459 -7315.3594 0.21118007
871 21.710605 -7315.3594 0.21133694
872 21.729725 -7315.3593 0.21149296
873 21.748901 -7315.3593 0.21164813
874 21.768091 -7315.3592 0.21180245
875 21.787126 -7315.3591 0.2119559
876 21.806247 -7315.3591 0.2121085
877 21.825328 -7315.359 0.21226024
878 21.844504 -7315.359 0.21241111
879 21.86345 -7315.3589 0.21256112
880 21.890636 -7315.3588 0.21271026
881 21.90974 -7315.3588 0.21285853
882 21.92878 -7315.3587 0.21300594
883 21.947802 -7315.3587 0.21315246
884 21.966979 -7315.3586 0.21329812
885 21.986091 -7315.3586 0.2134429
886 22.005174 -7315.3585 0.2135868
887 22.024353 -7315.3584 0.21372982
888 22.043467 -7315.3584 0.21387196
889 22.062584 -7315.3583 0.21401322
890 22.089821 -7315.3583 0.21415359
891 22.108829 -7315.3582 0.21429308
892 22.12781 -7315.3581 0.21443167
893 22.146902 -7315.3581 0.21456938
894 22.165912 -7315.358 0.2147062
895 22.184942 -7315.358 0.21484212
896 22.203962 -7315.3579 0.21497714
897 22.222974 -7315.3579 0.21511127
898 22.242061 -7315.3578 0.2152445
899 22.26113 -7315.3577 0.21537683
900 22.30651 -7315.3577 0.21550825
901 22.325679 -7315.3576 0.21563876
902 22.344635 -7315.3576 0.21576837
903 22.363607 -7315.3575 0.21589707
904 22.382661 -7315.3574 0.21602485
905 22.401628 -7315.3574 0.21615172
906 22.420623 -7315.3573 0.21627767
907 22.439706 -7315.3573 0.2164027
908 22.458695 -7315.3572 0.21652681
909 22.47767 -7315.3572 0.21664999
910 22.50478 -7315.3571 0.21677224
911 22.52376 -7315.357 0.21689356
912 22.542729 -7315.357 0.21701394
913 22.56167 -7315.3569 0.21713339
914 22.580678 -7315.3569 0.21725189
915 22.599639 -7315.3568 0.21736946
916 22.618636 -7315.3567 0.21748607
917 22.637615 -7315.3567 0.21760173
918 22.656581 -7315.3566 0.21771644
919 22.675612 -7315.3566 0.21783019
920 22.702746 -7315.3565 0.21794298
921 22.721801 -7315.3564 0.2180548
922 22.740793 -7315.3564 0.21816566
923 22.759815 -7315.3563 0.21827554
924 22.778779 -7315.3563 0.21838445
925 22.797778 -7315.3562 0.21849238
926 22.816778 -7315.3561 0.21859933
927 22.835938 -7315.3561 0.21870529
928 22.855001 -7315.356 0.21881025
929 22.874027 -7315.356 0.21891423
930 22.901226 -7315.3559 0.2190172
931 22.920364 -7315.3558 0.21911918
932 22.939428 -7315.3558 0.21922015
933 22.958401 -7315.3557 0.21932011
934 22.97745 -7315.3557 0.21941906
935 22.996396 -7315.3556 0.21951699
936 23.015405 -7315.3556 0.2196139
937 23.034402 -7315.3555 0.21970979
938 23.053339 -7315.3554 0.21980465
939 23.072266 -7315.3554 0.21989848
940 23.099467 -7315.3553 0.21999128
941 23.118571 -7315.3553 0.22008304
942 23.137523 -7315.3552 0.22017376
943 23.15656 -7315.3551 0.22026344
944 23.175508 -7315.3551 0.22035207
945 23.194497 -7315.355 0.22043965
946 23.213415 -7315.355 0.22052618
947 23.232392 -7315.3549 0.22061165
948 23.251373 -7315.3548 0.22069606
949 23.27029 -7315.3548 0.22077941
950 23.315457 -7315.3547 0.2208617
951 23.334682 -7315.3547 0.22094292
952 23.353754 -7315.3546 0.22102306
953 23.372738 -7315.3545 0.22110214
954 23.391794 -7315.3545 0.22118014
955 23.410845 -7315.3544 0.22125706
956 23.42988 -7315.3544 0.2213329
957 23.448902 -7315.3543 0.22140765
958 23.467916 -7315.3542 0.22148132
959 23.486961 -7315.3542 0.22155391
960 23.514023 -7315.3541 0.2216254
961 23.53319 -7315.3541 0.2216958
962 23.552086 -7315.354 0.2217651
963 23.571065 -7315.3539 0.22183331
964 23.590191 -7315.3539 0.22190042
965 23.609111 -7315.3538 0.22196643
966 23.628086 -7315.3538 0.22203133
967 23.647105 -7315.3537 0.22209513
968 23.666107 -7315.3536 0.22215783
969 23.684965 -7315.3536 0.22221941
970 23.712121 -7315.3535 0.22227989
971 23.731273 -7315.3535 0.22233925
972 23.750234 -7315.3534 0.2223975
973 23.769266 -7315.3533 0.22245464
974 23.788275 -7315.3533 0.22251066
975 23.807203 -7315.3532 0.22256556
976 23.826134 -7315.3532 0.22261935
977 23.845127 -7315.3531 0.22267201
978 23.864064 -7315.353 0.22272356
979 23.883086 -7315.353 0.22277398
980 23.910146 -7315.3529 0.22282328
981 23.929154 -7315.3529 0.22287146
982 23.948174 -7315.3528 0.22291852
983 23.967167 -7315.3527 0.22296445
984 23.986128 -7315.3527 0.22300925
985 24.005073 -7315.3526 0.22305293
986 24.02404 -7315.3526 0.22309548
987 24.042941 -7315.3525 0.2231369
988 24.062126 -7315.3524 0.2231772
989 24.08107 -7315.3524 0.22321637
990 24.108119 -7315.3523 0.22325442
991 24.127117 -7315.3523 0.22329133
992 24.146066 -7315.3522 0.22332712
993 24.165012 -7315.3521 0.22336179
994 24.183945 -7315.3521 0.22339532
995 24.202926 -7315.352 0.22342773
996 24.221816 -7315.352 0.22345901
997 24.240845 -7315.3519 0.22348916
998 24.259821 -7315.3518 0.22351819
999 24.278741 -7315.3518 0.22354609
1000 24.323935 -7315.3517 0.22357286
Loop time of 24.324 on 4 procs for 1000 steps with 1008 atoms
Pair time (%) = 3.25439 (13.3794)
Neigh time (%) = 0.175156 (0.720095)
Comm time (%) = 0.4894 (2.01201)
Outpt time (%) = 0.558627 (2.29661)
Other time (%) = 19.8464 (81.5919)
Nlocal: 252 ave 256 max 248 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 103 ave 140 max 68 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 15183 ave 15624 max 14492 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 60732
Ave neighs/atom = 60.25
Neighbor list builds = 100
Dangerous builds = 0
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