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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4706 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-09-06 18:01:52 +00:00
parent 840bc6dc47
commit 11933ef8fb
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2
examples/comb/README
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@ -5,7 +5,7 @@ Created by Tzu-Ray Shan (UF, rayshan@ufl.edu), Apr 2010
All examples contains:
1. input script: in.comb.*
2. log file: log.lammps.*
2. log file: log.lammps.* (the HfO2 example does not include a log file)
3. structure file: data.* (for some examples)
Note: there is also a F90 program, elastic.f90, which can be used to

250
examples/comb/log.comb.HfO2.15Jan10.linux.1
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@ -1,250 +0,0 @@
LAMMPS (3 Sep 2010)
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.m-HfO2
triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0)
1 by 1 by 1 processor grid
1500 atoms
#read_data data.t-HfO2
#read_data data.c-HfO2
mass 1 178.0
group type1 type 1
500 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
mass 2 16.00
group type2 type 2
1000 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
pair_style comb
pair_coeff * * ffield.comb Hf O
neighbor 0.5 bin
neigh_modify every 10 delay 10 check yes
timestep 0.00020
dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
dump_modify 1 element Hf O
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
thermo_modify norm yes
fix 1 all nvt temp 300.0 300.0 0.1
thermo 1
run 1
Memory usage per processor = 7.27491 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
0 0 -9.8329611 -9.8329611 4.8227648 -14.655726 -137492.1 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
1 0.10158794 -9.8329614 -9.8329745 4.8227552 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
Loop time of 0.545904 on 1 procs for 1 steps with 1500 atoms
Pair time (%) = 0.545528 (99.9311)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000138044 (0.0252873)
Outpt time (%) = 9.58443e-05 (0.017557)
Other time (%) = 0.000142336 (0.0260734)
Nlocal: 1500 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 10100 ave 10100 max 10100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1037500
Ave neighs/atom = 691.667
Neighbor list builds = 0
Dangerous builds = 0
fix 2 all qeq/comb 1 0.003 file fq.out
run 5
Memory usage per processor = 8.09507 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
1 0.10158794 -9.8329614 -9.8329745 4.8227552 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.2601354 -1.6300677
2 0.46103391 -9.9338761 -9.9339356 2.1340615 -12.067997 -399232.34 17627.802 25.642 25.957 26.4845 -4.46691 3.2601354 -1.6300677
3 1.2357276 -9.9338798 -9.9340394 2.1339831 -12.068023 -398831.5 17627.802 25.642 25.957 26.4845 -4.46691 3.2601354 -1.6300677
4 2.4216327 -9.9338857 -9.9341985 2.1338653 -12.068064 -398238.96 17627.802 25.642 25.957 26.4845 -4.46691 3.2601311 -1.6300656
5 4.0158933 -9.9338815 -9.9344003 2.1336856 -12.068086 -397454.93 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633
6 6.0146939 -9.9338794 -9.9346563 2.1334629 -12.068119 -396477.31 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633
Loop time of 4.49812 on 1 procs for 5 steps with 1500 atoms
Pair time (%) = 2.71973 (60.4637)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000744104 (0.0165425)
Outpt time (%) = 0.000435829 (0.00968913)
Other time (%) = 1.77721 (39.51)
Nlocal: 1500 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 10100 ave 10100 max 10100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1037500
Ave neighs/atom = 691.667
Neighbor list builds = 0
Dangerous builds = 0
unfix 1
fix 1 all box/relax aniso 0.0 vmax 0.0002
minimize 1.0e-12 1.0e-18 1000 10000
Memory usage per processor = 9.57136 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
6 6.0146939 -10.070461 -10.071238 1.978649 -12.049887 -453007.2 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633
7 6.0146939 -10.072038 -10.072815 1.9772688 -12.050083 -445831.22 17620.723 25.636872 25.952729 26.483517 -4.46691 3.2601265 -1.6300633
8 6.0146939 -10.073588 -10.074365 1.9759168 -12.050282 -438476.78 17613.636 25.631743 25.948456 26.482522 -4.46691 3.2601265 -1.6300633
9 6.0146939 -10.075109 -10.075886 1.9745935 -12.05048 -430945.14 17606.541 25.626615 25.944182 26.481515 -4.46691 3.2601265 -1.6300633
10 6.0146939 -10.076601 -10.077378 1.9732996 -12.050678 -423239.47 17599.437 25.621486 25.939905 26.480494 -4.46691 3.2601265 -1.6300633
11 6.0146939 -10.078064 -10.078841 1.9720358 -12.050876 -415363.05 17592.325 25.616358 25.935625 26.47946 -4.46691 3.2601265 -1.6300633
12 6.0146939 -10.079494 -10.080271 1.9708027 -12.051073 -407317.66 17585.202 25.61123 25.931343 26.47841 -4.46691 3.2601265 -1.6300633
13 6.0146939 -10.080894 -10.081671 1.969601 -12.051272 -399108.35 17578.068 25.606101 25.927059 26.477344 -4.46691 3.2601265 -1.6300633
14 6.0146939 -10.082262 -10.083039 1.9684313 -12.05147 -390736.71 17570.922 25.600973 25.922772 26.476261 -4.46691 3.2601265 -1.6300633
15 6.0146939 -10.083597 -10.084374 1.9672942 -12.051668 -382206.21 17563.764 25.595844 25.918481 26.475159 -4.46691 3.2601265 -1.6300633
16 6.0146939 -10.084899 -10.085676 1.9661902 -12.051866 -373520.3 17556.592 25.590716 25.914188 26.474037 -4.46691 3.2601265 -1.6300633
17 6.0146939 -10.086165 -10.086942 1.96512 -12.052062 -364681.25 17549.405 25.585588 25.909891 26.472894 -4.46691 3.2601265 -1.6300633
18 6.0146939 -10.087398 -10.088174 1.9640841 -12.052259 -355693.66 17542.202 25.580459 25.90559 26.471727 -4.46691 3.2601265 -1.6300633
19 6.0146939 -10.088595 -10.089372 1.9630828 -12.052455 -346558.55 17534.982 25.575331 25.901286 26.470536 -4.46691 3.2601265 -1.6300633
20 6.0146939 -10.089873 -10.09065 1.9620006 -12.052651 -337158.61 17527.742 25.570202 25.896977 26.469317 -4.46691 3.2601265 -1.6300633
21 6.0146939 -10.091082 -10.091859 1.9609871 -12.052846 -327723.41 17520.483 25.565074 25.892664 26.468071 -4.46691 3.2601265 -1.6300633
22 6.0146939 -10.092211 -10.092988 1.9600518 -12.05304 -318167.3 17513.203 25.559946 25.888346 26.466794 -4.46691 3.2601265 -1.6300633
23 6.0146939 -10.093261 -10.094038 1.9591944 -12.053232 -308482.61 17505.898 25.554817 25.884023 26.465483 -4.46691 3.2601265 -1.6300633
24 6.0146939 -10.094276 -10.095053 1.9583716 -12.053425 -298669.61 17498.566 25.549689 25.879694 26.464134 -4.46691 3.2601265 -1.6300633
25 6.0146939 -10.095253 -10.09603 1.9575864 -12.053616 -288731 17491.205 25.54456 25.875359 26.462746 -4.46691 3.2601265 -1.6300633
26 6.0146939 -10.096186 -10.096963 1.9568444 -12.053808 -278669.68 17483.812 25.539432 25.871018 26.461313 -4.46691 3.2601265 -1.6300633
27 6.0146939 -10.097081 -10.097858 1.9561411 -12.053999 -268489.22 17476.384 25.534304 25.866668 26.459831 -4.46691 3.2601265 -1.6300633
28 6.0146939 -10.097938 -10.098715 1.955477 -12.054192 -258194.45 17468.917 25.529175 25.862311 26.458296 -4.46691 3.2601265 -1.6300633
29 6.0146939 -10.098758 -10.099535 1.9548526 -12.054388 -247788.36 17461.407 25.524047 25.857944 26.456703 -4.46691 3.2601265 -1.6300633
30 6.0146939 -10.09954 -10.100317 1.9542681 -12.054585 -237273.48 17453.85 25.518918 25.853568 26.455043 -4.46691 3.2601265 -1.6300633
31 6.0146939 -10.100285 -10.101062 1.9537241 -12.054786 -226653.33 17446.238 25.51379 25.849181 26.453311 -4.46691 3.2601265 -1.6300633
32 6.0146939 -10.10099 -10.101767 1.9532209 -12.054988 -215928.54 17438.567 25.508662 25.844781 26.451497 -4.46691 3.2601265 -1.6300633
33 6.0146939 -10.101656 -10.102433 1.9527588 -12.055192 -205102.34 17430.827 25.503533 25.840368 26.449591 -4.46691 3.2601265 -1.6300633
34 6.0146939 -10.102284 -10.103061 1.9523381 -12.055399 -194176.47 17423.01 25.498405 25.835939 26.447579 -4.46691 3.2601265 -1.6300633
35 6.0146939 -10.102871 -10.103648 1.9519593 -12.055607 -183151 17415.103 25.493276 25.831492 26.445447 -4.46691 3.2601265 -1.6300633
36 6.0146939 -10.103418 -10.104195 1.9516225 -12.055817 -172025.59 17407.093 25.488148 25.827024 26.443175 -4.46691 3.2601265 -1.6300633
37 6.0146939 -10.103925 -10.104702 1.9513283 -12.056031 -160801.02 17398.961 25.48302 25.822532 26.44074 -4.46691 3.2601265 -1.6300633
38 6.0146939 -10.104395 -10.105172 1.9510767 -12.056249 -149474.91 17390.685 25.477891 25.818012 26.438111 -4.46691 3.2601265 -1.6300633
39 6.0146939 -10.104826 -10.105603 1.9508682 -12.056471 -138042 17382.235 25.472763 25.813457 26.435248 -4.46691 3.2601265 -1.6300633
40 6.0146939 -10.105216 -10.105993 1.950703 -12.056696 -126493.11 17373.569 25.467634 25.80886 26.432097 -4.46691 3.2601265 -1.6300633
41 6.0146939 -10.105569 -10.106346 1.9505814 -12.056928 -114816.99 17364.633 25.462506 25.804209 26.428585 -4.46691 3.2601265 -1.6300633
42 6.0146939 -10.105882 -10.106659 1.9505038 -12.057163 -102990.66 17355.344 25.457378 25.799489 26.424601 -4.46691 3.2601265 -1.6300633
43 6.0146939 -10.106161 -10.106938 1.9504704 -12.057409 -90982.008 17345.576 25.452249 25.794676 26.41998 -4.46691 3.2601265 -1.6300633
44 6.0146939 -10.106403 -10.10718 1.9504799 -12.05766 -79267.978 17335.576 25.447345 25.789944 26.414683 -4.46691 3.2601265 -1.6300633
45 6.0146939 -10.106588 -10.107365 1.9505167 -12.057881 -69604.051 17326.761 25.443406 25.785991 26.409386 -4.46691 3.2601265 -1.6300633
46 6.0146939 -10.106742 -10.107519 1.9505642 -12.058083 -61669.01 17318.939 25.440278 25.782692 26.404089 -4.46691 3.2601265 -1.6300633
47 6.0146939 -10.106874 -10.107651 1.9506124 -12.058264 -55173.323 17311.943 25.437822 25.779936 26.398792 -4.46691 3.2601265 -1.6300633
48 6.0146939 -10.106997 -10.107774 1.9506558 -12.05843 -49870.882 17305.628 25.435922 25.777628 26.393495 -4.46691 3.2601265 -1.6300633
49 6.0146939 -10.107115 -10.107892 1.9506915 -12.058584 -45550.331 17299.873 25.43448 25.77569 26.388198 -4.46691 3.2601265 -1.6300633
50 6.0146939 -10.10723 -10.108007 1.9507186 -12.058726 -42033.276 17294.576 25.433412 25.774054 26.382901 -4.46691 3.2601265 -1.6300633
51 6.0146939 -10.107346 -10.108123 1.9507371 -12.05886 -39172.182 17289.653 25.432649 25.772665 26.377605 -4.46691 3.2601265 -1.6300633
52 6.0146939 -10.107461 -10.108238 1.9507477 -12.058986 -36843.316 17285.033 25.432134 25.771475 26.372308 -4.46691 3.2601265 -1.6300633
53 6.0146939 -10.107577 -10.108354 1.9507512 -12.059106 -34945.462 17280.658 25.431818 25.770448 26.367011 -4.46691 3.2601265 -1.6300633
54 6.0146939 -10.107695 -10.108471 1.9507486 -12.05922 -33395.657 17276.481 25.431665 25.769552 26.361714 -4.46691 3.2601265 -1.6300633
55 6.0146939 -10.107812 -10.108589 1.9507407 -12.05933 -32126.184 17272.464 25.431642 25.76876 26.356417 -4.46691 3.2601265 -1.6300633
56 6.0146939 -10.107931 -10.108708 1.9507285 -12.059437 -31081.969 17268.574 25.431723 25.768054 26.35112 -4.46691 3.2601265 -1.6300633
57 6.0146939 -10.10805 -10.108827 1.9507128 -12.059539 -30217.857 17264.787 25.431888 25.767416 26.345823 -4.46691 3.2601265 -1.6300633
58 6.0146939 -10.108169 -10.108946 1.9506941 -12.05964 -29498.506 17261.083 25.432119 25.766832 26.340526 -4.46691 3.2601265 -1.6300633
59 6.0146939 -10.108288 -10.109065 1.950673 -12.059738 -28894.024 17257.443 25.432405 25.766292 26.335229 -4.46691 3.2601265 -1.6300633
60 6.0146939 -10.108407 -10.109184 1.95065 -12.059834 -28381.557 17253.856 25.432733 25.765787 26.329932 -4.46691 3.2601265 -1.6300633
61 6.0146939 -10.108526 -10.109303 1.9506255 -12.059929 -27942.292 17250.311 25.433094 25.765309 26.324636 -4.46691 3.2601265 -1.6300633
62 6.0146939 -10.108645 -10.109422 1.9505998 -12.060022 -27561.15 17246.798 25.433482 25.764854 26.319339 -4.46691 3.2601265 -1.6300633
63 6.0146939 -10.108764 -10.109541 1.9505731 -12.060114 -27226.077 17243.311 25.433892 25.764416 26.314042 -4.46691 3.2601265 -1.6300633
64 6.0146939 -10.108883 -10.10966 1.9505457 -12.060205 -26927.448 17239.846 25.434318 25.763992 26.308745 -4.46691 3.2601265 -1.6300633
65 6.0146939 -10.109001 -10.109778 1.9505177 -12.060296 -26657.523 17236.396 25.434757 25.763579 26.303448 -4.46691 3.2601265 -1.6300633
66 6.0146939 -10.10912 -10.109897 1.9504892 -12.060387 -26411.156 17232.959 25.435206 25.763175 26.298151 -4.46691 3.2601265 -1.6300633
67 6.0146939 -10.109238 -10.110015 1.9504604 -12.060476 -26181.917 17229.532 25.435663 25.762778 26.292854 -4.46691 3.2601265 -1.6300633
68 6.0146939 -10.109357 -10.110134 1.9504313 -12.060565 -25967.451 17226.113 25.436127 25.762386 26.287557 -4.46691 3.2601265 -1.6300633
69 6.0146939 -10.109475 -10.110252 1.9504021 -12.060654 -25764.038 17222.701 25.436595 25.762 26.28226 -4.46691 3.2601265 -1.6300633
70 6.0146939 -10.109593 -10.11037 1.9503726 -12.060743 -25569.115 17219.293 25.437066 25.761617 26.276963 -4.46691 3.2601265 -1.6300633
71 6.0146939 -10.109711 -10.110488 1.9503431 -12.060831 -25380.813 17215.889 25.437541 25.761236 26.271667 -4.46691 3.2601265 -1.6300633
72 6.0146939 -10.109828 -10.110605 1.9503135 -12.060919 -25197.661 17212.487 25.438017 25.760859 26.26637 -4.46691 3.2601265 -1.6300633
73 6.0146939 -10.109945 -10.110722 1.9502839 -12.061006 -25018.505 17209.088 25.438495 25.760483 26.261073 -4.46691 3.2601265 -1.6300633
74 6.0146939 -10.110061 -10.110838 1.9502542 -12.061092 -24842.437 17205.691 25.438973 25.760109 26.255776 -4.46691 3.2601265 -1.6300633
75 6.0146939 -10.110176 -10.110953 1.9502246 -12.061178 -24668.749 17202.295 25.439453 25.759736 26.250479 -4.46691 3.2601265 -1.6300633
76 6.0146939 -10.110291 -10.111068 1.9501949 -12.061263 -24496.888 17198.9 25.439932 25.759364 26.245182 -4.46691 3.2601265 -1.6300633
77 6.0146939 -10.110406 -10.111183 1.9501652 -12.061348 -24326.421 17195.506 25.440412 25.758994 26.239885 -4.46691 3.2601265 -1.6300633
78 6.0146939 -10.11052 -10.111297 1.9501356 -12.061432 -24157.013 17192.113 25.440892 25.758624 26.234588 -4.46691 3.2601265 -1.6300633
79 6.0146939 -10.110577 -10.111354 1.9501208 -12.061474 -24072.715 17190.416 25.441132 25.75844 26.23194 -4.46691 3.2601265 -1.6300633
80 6.0146939 -10.110584 -10.111361 1.9501189 -12.06148 -24062.197 17190.204 25.441162 25.758417 26.231609 -4.46691 3.2601265 -1.6300633
81 6.0146939 -10.110586 -10.111362 1.9501185 -12.061481 -24059.569 17190.151 25.441169 25.758411 26.231526 -4.46691 3.2601265 -1.6300633
82 6.0146939 -10.110586 -10.111363 1.9501185 -12.061481 -24059.404 17190.148 25.44117 25.758411 26.231521 -4.46691 3.2601265 -1.6300633
83 6.0146939 -10.110586 -10.111363 1.9501184 -12.061481 -24059.322 17190.146 25.44117 25.758411 26.231518 -4.46691 3.2601265 -1.6300633
84 6.0146939 -10.110586 -10.111363 1.9501184 -12.061481 -24059.281 17190.146 25.44117 25.758411 26.231517 -4.46691 3.2601265 -1.6300633
85 6.0146939 -10.110586 -10.111363 1.9501184 -12.061481 -24059.281 17190.146 25.44117 25.758411 26.231517 -4.46691 3.2601265 -1.6300633
Loop time of 75.2876 on 1 procs for 79 steps with 1500 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-10.0712383846 -10.111362669 -10.111362669
Force two-norm initial, final = 9742.46 811.2
Force max component initial, final = 7446.42 802.405
Final line search alpha, max atom move = 1.52131e-11 1.2207e-08
Iterations, force evaluations = 79 137
Pair time (%) = 75.1228 (99.7811)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0185876 (0.0246888)
Outpt time (%) = 0.0691886 (0.091899)
Other time (%) = 0.0770459 (0.102335)
Nlocal: 1500 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 10100 ave 10100 max 10100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1037500
Ave neighs/atom = 691.667
Neighbor list builds = 0
Dangerous builds = 0
min_modify dmax 0.005 line quadratic
velocity all create 300.1 2398378
run 10
Memory usage per processor = 8.09507 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
85 300.1 -10.072598 -10.111363 1.9501184 -12.061481 -20518.662 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
86 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
87 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
88 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
89 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
90 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
91 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
92 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
93 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
94 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
95 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
Loop time of 8.16449 on 1 procs for 10 steps with 1500 atoms
Pair time (%) = 5.55813 (68.0769)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00145507 (0.0178219)
Outpt time (%) = 0.00842118 (0.103144)
Other time (%) = 2.59648 (31.8021)
Nlocal: 1500 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 10100 ave 10100 max 10100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 1.0597e+06 ave 1.0597e+06 max 1.0597e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1059702
Ave neighs/atom = 706.468
Neighbor list builds = 0
Dangerous builds = 0

249
examples/comb/log.comb.HfO2.15Jan10.linux.4
View File

@ -1,249 +0,0 @@
LAMMPS (3 Sep 2010)
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.m-HfO2
triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0)
1 by 2 by 2 processor grid
1500 atoms
#read_data data.t-HfO2
#read_data data.c-HfO2
mass 1 178.0
group type1 type 1
500 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
mass 2 16.00
group type2 type 2
1000 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
pair_style comb
pair_coeff * * ffield.comb Hf O
neighbor 0.5 bin
neigh_modify every 10 delay 10 check yes
timestep 0.00020
dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
dump_modify 1 element Hf O
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
thermo_modify norm yes
fix 1 all nvt temp 300.0 300.0 0.1
thermo 1
run 1
Memory usage per processor = 2.7213 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
0 0 -9.8329611 -9.8329611 4.8227648 -14.655726 -137492.1 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
1 0.10158794 -9.8329614 -9.8329745 4.8227552 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
Loop time of 0.132289 on 4 procs for 1 steps with 1500 atoms
Pair time (%) = 0.130697 (98.7965)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00138742 (1.04878)
Outpt time (%) = 7.7188e-05 (0.0583481)
Other time (%) = 0.000127435 (0.0963307)
Nlocal: 375 ave 375 max 375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 6075 ave 6075 max 6075 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 259375 ave 259375 max 259375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1037500
Ave neighs/atom = 691.667
Neighbor list builds = 0
Dangerous builds = 0
fix 2 all qeq/comb 1 0.003 file fq.out
run 5
Memory usage per processor = 3.11849 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
1 0.10158794 -9.8329614 -9.8329745 4.8227552 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.1432327 -1.5716164
2 0.52427848 -9.625148 -9.6252157 1.7170353 -11.342251 -400639.88 17627.802 25.642 25.957 26.4845 -4.46691 3.1432327 -1.5716164
3 1.7347919 -9.6251519 -9.625376 1.7169512 -11.342327 -400218.68 17627.802 25.642 25.957 26.4845 -4.46691 3.1432327 -1.5716164
4 3.7683234 -9.6251583 -9.625645 1.7168231 -11.342468 -399590.86 17627.802 25.642 25.957 26.4845 -4.46691 3.1432327 -1.5716164
5 6.6206874 -9.625167 -9.6260222 1.7166515 -11.342674 -398755.16 17627.802 25.642 25.957 26.4845 -4.46691 3.1432206 -1.5716103
6 10.286418 -9.6251277 -9.6264564 1.7164081 -11.342865 -397709.26 17627.802 25.642 25.957 26.4845 -4.46691 3.143206 -1.571603
Loop time of 1.28044 on 4 procs for 5 steps with 1500 atoms
Pair time (%) = 0.653073 (51.0036)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00562441 (0.439255)
Outpt time (%) = 0.000388443 (0.0303366)
Other time (%) = 0.621359 (48.5268)
Nlocal: 375 ave 375 max 375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 6075 ave 6075 max 6075 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 259375 ave 259375 max 259375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1037500
Ave neighs/atom = 691.667
Neighbor list builds = 0
Dangerous builds = 0
unfix 1
fix 1 all box/relax aniso 0.0 vmax 0.0002
minimize 1.0e-12 1.0e-18 1000 10000
Memory usage per processor = 3.83342 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
6 10.286418 -9.8117577 -9.8130864 1.4344176 -11.247504 -490757.75 17627.802 25.642 25.957 26.4845 -4.46691 3.143206 -1.571603
7 10.286418 -9.8134575 -9.8147862 1.4328951 -11.247681 -483296.05 17620.656 25.636872 25.952744 26.483402 -4.46691 3.143206 -1.571603
8 10.286418 -9.8151302 -9.8164589 1.431402 -11.247861 -475647.34 17613.502 25.631743 25.948486 26.48229 -4.46691 3.143206 -1.571603
9 10.286418 -9.8167726 -9.8181013 1.4299387 -11.24804 -467813.16 17606.339 25.626615 25.944227 26.481164 -4.46691 3.143206 -1.571603
10 10.286418 -9.8183846 -9.8197133 1.428506 -11.248219 -459796.83 17599.166 25.621486 25.939965 26.480023 -4.46691 3.143206 -1.571603
11 10.286418 -9.8199657 -9.8212944 1.4271047 -11.248399 -451601.64 17591.982 25.616358 25.935702 26.478866 -4.46691 3.143206 -1.571603
12 10.286418 -9.8215136 -9.8228423 1.4257352 -11.248578 -443229.97 17584.787 25.61123 25.931436 26.477692 -4.46691 3.143206 -1.571603
13 10.286418 -9.8230305 -9.8243592 1.4243985 -11.248758 -434686.53 17577.581 25.606101 25.927169 26.476499 -4.46691 3.143206 -1.571603
14 10.286418 -9.8245135 -9.8258423 1.4230949 -11.248937 -425973.38 17570.361 25.600973 25.922898 26.475286 -4.46691 3.143206 -1.571603
15 10.286418 -9.8259634 -9.8272921 1.4218252 -11.249117 -417094.64 17563.127 25.595844 25.918626 26.474051 -4.46691 3.143206 -1.571603
16 10.286418 -9.827377 -9.8287057 1.42059 -11.249296 -408052.38 17555.878 25.590716 25.91435 26.472794 -4.46691 3.143206 -1.571603
17 10.286418 -9.828759 -9.8300878 1.4193861 -11.249474 -398849.11 17548.612 25.585588 25.910071 26.471513 -4.46691 3.143206 -1.571603
18 10.286418 -9.830111 -9.8314397 1.4182128 -11.249652 -389489.98 17541.329 25.580459 25.90579 26.470205 -4.46691 3.143206 -1.571603
19 10.286418 -9.8314444 -9.8327731 1.4170574 -11.249831 -379945.95 17534.026 25.575331 25.901505 26.46887 -4.46691 3.143206 -1.571603
20 10.286418 -9.8328265 -9.8341552 1.4158529 -11.250008 -370210.01 17526.704 25.570202 25.897216 26.467504 -4.46691 3.143206 -1.571603
21 10.286418 -9.8341393 -9.8354681 1.4147171 -11.250185 -360389.5 17519.359 25.565074 25.892924 26.466107 -4.46691 3.143206 -1.571603
22 10.286418 -9.8353686 -9.8366973 1.4136639 -11.250361 -350442.33 17511.991 25.559946 25.888628 26.464675 -4.46691 3.143206 -1.571603
23 10.286418 -9.8365462 -9.8378749 1.4126613 -11.250536 -340356.97 17504.596 25.554817 25.884327 26.463204 -4.46691 3.143206 -1.571603
24 10.286418 -9.837666 -9.8389947 1.4117157 -11.25071 -330136.69 17497.173 25.549689 25.880022 26.461693 -4.46691 3.143206 -1.571603
25 10.286418 -9.8387448 -9.8400735 1.4108112 -11.250885 -319788 17489.718 25.54456 25.875711 26.460137 -4.46691 3.143206 -1.571603
26 10.286418 -9.8397834 -9.8411121 1.4099463 -11.251058 -309312.04 17482.229 25.539432 25.871395 26.458531 -4.46691 3.143206 -1.571603
27 10.286418 -9.8407774 -9.8421061 1.4091263 -11.251232 -298712.39 17474.703 25.534304 25.867072 26.456873 -4.46691 3.143206 -1.571603
28 10.286418 -9.8417332 -9.843062 1.4083467 -11.251409 -287994.25 17467.135 25.529175 25.862742 26.455156 -4.46691 3.143206 -1.571603
29 10.286418 -9.8426502 -9.8439789 1.407608 -11.251587 -277160.76 17459.523 25.524047 25.858406 26.453375 -4.46691 3.143206 -1.571603
30 10.286418 -9.8435292 -9.8448579 1.4069105 -11.251768 -266215.81 17451.859 25.518918 25.854061 26.451523 -4.46691 3.143206 -1.571603
31 10.286418 -9.8443687 -9.8456974 1.4062545 -11.251952 -255161.69 17444.14 25.51379 25.849707 26.449592 -4.46691 3.143206 -1.571603
32 10.286418 -9.845167 -9.8464957 1.4056403 -11.252136 -244000.46 17436.359 25.508662 25.845343 26.447573 -4.46691 3.143206 -1.571603
33 10.286418 -9.8459257 -9.8472544 1.4050682 -11.252323 -232735.82 17428.507 25.503533 25.840968 26.445456 -4.46691 3.143206 -1.571603
34 10.286418 -9.8466449 -9.8479736 1.4045385 -11.252512 -221370.16 17420.576 25.498405 25.83658 26.443228 -4.46691 3.143206 -1.571603
35 10.286418 -9.8473231 -9.8486518 1.4040514 -11.252703 -209904.45 17412.554 25.493276 25.832179 26.440873 -4.46691 3.143206 -1.571603
36 10.286418 -9.8479606 -9.8492893 1.4036069 -11.252896 -198339.92 17404.429 25.488148 25.827761 26.438374 -4.46691 3.143206 -1.571603
37 10.286418 -9.8485579 -9.8498867 1.4032054 -11.253092 -186677.48 17396.184 25.48302 25.823325 26.435708 -4.46691 3.143206 -1.571603
38 10.286418 -9.8491166 -9.8504453 1.4028467 -11.253292 -174916.89 17387.797 25.477891 25.818866 26.432846 -4.46691 3.143206 -1.571603
39 10.286418 -9.8496372 -9.850966 1.4025309 -11.253497 -163055.94 17379.243 25.472763 25.814382 26.429751 -4.46691 3.143206 -1.571603
40 10.286418 -9.8501158 -9.8514445 1.4022579 -11.253702 -151087.12 17370.488 25.467634 25.809867 26.426378 -4.46691 3.143206 -1.571603
41 10.286418 -9.8505563 -9.851885 1.4020274 -11.253912 -139004.7 17361.483 25.462506 25.805314 26.42266 -4.46691 3.143206 -1.571603
42 10.286418 -9.8509584 -9.8522871 1.4018389 -11.254126 -126795.12 17352.167 25.457378 25.800713 26.418512 -4.46691 3.143206 -1.571603
43 10.286418 -9.8513285 -9.8526572 1.4016916 -11.254349 -114440.26 17342.444 25.452249 25.79605 26.413803 -4.46691 3.143206 -1.571603
44 10.286418 -9.8516621 -9.8529908 1.4015868 -11.254578 -102294.77 17332.489 25.447279 25.79145 26.408506 -4.46691 3.143206 -1.571603
45 10.286418 -9.8519321 -9.8532608 1.401525 -11.254786 -91910.86 17323.513 25.443105 25.787494 26.403209 -4.46691 3.143206 -1.571603
46 10.286418 -9.8521609 -9.8534897 1.4014893 -11.254979 -83061.502 17315.383 25.43962 25.784095 26.397912 -4.46691 3.143206 -1.571603
47 10.286418 -9.8523601 -9.8536888 1.4014681 -11.255157 -75536.655 17307.98 25.436728 25.781175 26.392615 -4.46691 3.143206 -1.571603
48 10.286418 -9.8525414 -9.8538702 1.4014534 -11.255324 -69151.706 17301.202 25.434345 25.778668 26.387318 -4.46691 3.143206 -1.571603
49 10.286418 -9.85271 -9.8540387 1.4014401 -11.255479 -63741.091 17294.957 25.432396 25.776511 26.382021 -4.46691 3.143206 -1.571603
50 10.286418 -9.852871 -9.8541997 1.4014251 -11.255625 -59161.338 17289.166 25.430818 25.774655 26.376724 -4.46691 3.143206 -1.571603
51 10.286418 -9.8530269 -9.8543556 1.4014065 -11.255762 -55287.244 17283.76 25.429553 25.773053 26.371427 -4.46691 3.143206 -1.571603
52 10.286418 -9.8531799 -9.8545086 1.4013832 -11.255892 -52011.229 17278.68 25.428554 25.771666 26.36613 -4.46691 3.143206 -1.571603
53 10.286418 -9.8533316 -9.8546603 1.401355 -11.256015 -49240.929 17273.876 25.42778 25.770462 26.360834 -4.46691 3.143206 -1.571603
54 10.286418 -9.8534828 -9.8548115 1.4013219 -11.256133 -46897.367 17269.304 25.427196 25.769412 26.355537 -4.46691 3.143206 -1.571603
55 10.286418 -9.8536334 -9.8549622 1.4012842 -11.256246 -44912.874 17264.928 25.426771 25.768492 26.35024 -4.46691 3.143206 -1.571603
56 10.286418 -9.8537848 -9.8551135 1.4012421 -11.256356 -43230.761 17260.717 25.42648 25.76768 26.344943 -4.46691 3.143206 -1.571603
57 10.286418 -9.8539358 -9.8552645 1.4011962 -11.256461 -41801.932 17256.644 25.426302 25.766961 26.339646 -4.46691 3.143206 -1.571603
58 10.286418 -9.8540872 -9.8554159 1.4011469 -11.256563 -40585.862 17252.686 25.426218 25.766319 26.334349 -4.46691 3.143206 -1.571603
59 10.286418 -9.8542391 -9.8555679 1.4010946 -11.256662 -39547.995 17248.826 25.426212 25.765741 26.329052 -4.46691 3.143206 -1.571603
60 10.286418 -9.8543915 -9.8557202 1.4010398 -11.25676 -38659.162 17245.046 25.426273 25.765217 26.323755 -4.46691 3.143206 -1.571603
61 10.286418 -9.8545442 -9.8558729 1.4009828 -11.256856 -37894.819 17241.334 25.426389 25.764739 26.318458 -4.46691 3.143206 -1.571603
62 10.286418 -9.8546971 -9.8560259 1.4009238 -11.25695 -37234.341 17237.679 25.42655 25.764298 26.313161 -4.46691 3.143206 -1.571603
63 10.286418 -9.85485 -9.8561787 1.4008634 -11.257042 -36660.308 17234.07 25.426749 25.763889 26.307865 -4.46691 3.143206 -1.571603
64 10.286418 -9.8550045 -9.8563332 1.4008016 -11.257135 -36159.296 17230.501 25.42698 25.763507 26.302568 -4.46691 3.143206 -1.571603
65 10.286418 -9.8551579 -9.8564867 1.4007386 -11.257225 -35717.587 17226.964 25.427237 25.763146 26.297271 -4.46691 3.143206 -1.571603
66 10.286418 -9.8553126 -9.8566413 1.4006748 -11.257316 -35326.435 17223.455 25.427516 25.762805 26.291974 -4.46691 3.143206 -1.571603
67 10.286418 -9.8554672 -9.8567959 1.4006101 -11.257406 -34976.555 17219.967 25.427812 25.762478 26.286677 -4.46691 3.143206 -1.571603
68 10.286418 -9.8556215 -9.8569503 1.4005449 -11.257495 -34660.869 17216.498 25.428123 25.762165 26.28138 -4.46691 3.143206 -1.571603
69 10.286418 -9.8557757 -9.8571044 1.4004791 -11.257583 -34373.501 17213.045 25.428446 25.761862 26.276083 -4.46691 3.143206 -1.571603
70 10.286418 -9.8559295 -9.8572582 1.4004129 -11.257671 -34109.557 17209.604 25.428779 25.761569 26.270786 -4.46691 3.143206 -1.571603
71 10.286418 -9.856083 -9.8574118 1.4003463 -11.257758 -33864.971 17206.174 25.42912 25.761283 26.265489 -4.46691 3.143206 -1.571603
72 10.286418 -9.8562362 -9.8575649 1.4002794 -11.257844 -33636.365 17202.753 25.429467 25.761003 26.260192 -4.46691 3.143206 -1.571603
73 10.286418 -9.856389 -9.8577178 1.4002123 -11.25793 -33420.933 17199.338 25.42982 25.760729 26.254896 -4.46691 3.143206 -1.571603
74 10.286418 -9.8565414 -9.8578702 1.400145 -11.258015 -33216.353 17195.93 25.430177 25.76046 26.249599 -4.46691 3.143206 -1.571603
75 10.286418 -9.8566934 -9.8580222 1.4000776 -11.2581 -33020.698 17192.526 25.430537 25.760195 26.244302 -4.46691 3.143206 -1.571603
76 10.286418 -9.856845 -9.8581738 1.40001 -11.258184 -32832.375 17189.127 25.4309 25.759933 26.239005 -4.46691 3.143206 -1.571603
77 10.286418 -9.8569962 -9.8583249 1.3999424 -11.258267 -32650.07 17185.73 25.431265 25.759673 26.233708 -4.46691 3.143206 -1.571603
78 10.286418 -9.857034 -9.8583627 1.3999254 -11.258288 -32605.761 17184.882 25.431356 25.759609 26.232384 -4.46691 3.143206 -1.571603
79 10.286418 -9.8570387 -9.8583674 1.3999233 -11.258291 -32600.252 17184.776 25.431368 25.759601 26.232218 -4.46691 3.143206 -1.571603
80 10.286418 -9.8570388 -9.8583676 1.3999232 -11.258291 -32600.08 17184.773 25.431368 25.759601 26.232213 -4.46691 3.143206 -1.571603
81 10.286418 -9.8570389 -9.8583676 1.3999232 -11.258291 -32599.994 17184.771 25.431368 25.759601 26.23221 -4.46691 3.143206 -1.571603
82 10.286418 -9.8570389 -9.8583677 1.3999232 -11.258291 -32599.951 17184.77 25.431369 25.759601 26.232209 -4.46691 3.143206 -1.571603
83 10.286418 -9.8570389 -9.8583677 1.3999232 -11.258291 -32599.929 17184.77 25.431369 25.759601 26.232209 -4.46691 3.143206 -1.571603
84 10.286418 -9.8570389 -9.8583677 1.3999232 -11.258291 -32599.929 17184.77 25.431369 25.759601 26.232209 -4.46691 3.143206 -1.571603
Loop time of 19.391 on 4 procs for 78 steps with 1500 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-9.81308640309 -9.85836768628 -9.85836768628
Force two-norm initial, final = 10469 1095.74
Force max component initial, final = 7992.68 1087.25
Final line search alpha, max atom move = 1.12275e-11 1.2207e-08
Iterations, force evaluations = 78 145
Pair time (%) = 19.118 (98.5924)
Neigh time (%) = 0 (0)
Comm time (%) = 0.157651 (0.813013)
Outpt time (%) = 0.0656224 (0.338418)
Other time (%) = 0.0496779 (0.256191)
Nlocal: 375 ave 375 max 375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 6075 ave 6075 max 6075 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 259375 ave 259375 max 259375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1037500
Ave neighs/atom = 691.667
Neighbor list builds = 0
Dangerous builds = 0
min_modify dmax 0.005 line quadratic
velocity all create 300.1 2398378
run 10
Memory usage per processor = 3.11849 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
84 300.1 -9.8196026 -9.8583677 1.3999232 -11.258291 -29109.648 17184.77 25.431369 25.759601 26.232209 -4.46691 3.357404 -1.678702
85 300.1 -10.249937 -10.288702 2.453309 -12.742011 -14500.232 17184.77 25.431369 25.759601 26.232209 -4.46691 3.357404 -1.678702
86 300.1 -10.249937 -10.288702 2.453309 -12.742011 -14500.232 17184.77 25.431369 25.759601 26.232209 -4.46691 3.357404 -1.678702
87 300.1 -10.249937 -10.288702 2.453309 -12.742011 -14500.232 17184.77 25.431369 25.759601 26.232209 -4.46691 3.357404 -1.678702
88 300.1 -10.249937 -10.288702 2.453309 -12.742011 -14500.232 17184.77 25.431369 25.759601 26.232209 -4.46691 3.357404 -1.678702
89 300.1 -10.249937 -10.288702 2.453309 -12.742011 -14500.232 17184.77 25.431369 25.759601 26.232209 -4.46691 3.357404 -1.678702
90 300.1 -10.249937 -10.288702 2.453309 -12.742011 -14500.232 17184.77 25.431369 25.759601 26.232209 -4.46691 3.357404 -1.678702
91 300.1 -10.249937 -10.288702 2.453309 -12.742011 -14500.232 17184.77 25.431369 25.759601 26.232209 -4.46691 3.357404 -1.678702
92 300.1 -10.249937 -10.288702 2.453309 -12.742011 -14500.232 17184.77 25.431369 25.759601 26.232209 -4.46691 3.357404 -1.678702
93 300.1 -10.249937 -10.288702 2.453309 -12.742011 -14500.232 17184.77 25.431369 25.759601 26.232209 -4.46691 3.357404 -1.678702
94 300.1 -10.249937 -10.288702 2.453309 -12.742011 -14500.232 17184.77 25.431369 25.759601 26.232209 -4.46691 3.357404 -1.678702
Loop time of 1.9857 on 4 procs for 10 steps with 1500 atoms
Pair time (%) = 1.33106 (67.032)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0118456 (0.596544)
Outpt time (%) = 0.00811601 (0.408722)
Other time (%) = 0.634685 (31.9628)
Nlocal: 375 ave 375 max 375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 6075 ave 6075 max 6075 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 265174 ave 265185 max 265156 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 1060694
Ave neighs/atom = 707.129
Neighbor list builds = 0
Dangerous builds = 0