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lammps/examples/comb/log.comb.HfO2.15Jan10.linux.4
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log.comb.HfO2.15Jan10.linux.4
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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
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