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lammps/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.min.g++.1
2024-08-12 21:51:59 -04:00

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LAMMPS (27 Jun 2024)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
variable sname index ch4
units electron
newton on
boundary f f f
atom_style electron
read_data data.${sname}
read_data data.ch4
Reading data file ...
orthogonal box = (-500 -500 -500) to (500 500 500)
1 by 1 by 1 MPI processor grid
reading atoms ...
15 atoms
read_data CPU = 0.000 seconds
pair_style eff/cut 100.0
pair_coeff * *
comm_modify vel yes
compute effTemp all temp/eff
compute energies all pair eff/cut
variable eke equal c_energies[1]
variable epauli equal c_energies[2]
variable ecoul equal c_energies[3]
variable erres equal c_energies[4]
thermo 1
thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres
min_style cg
compute 1 all property/atom spin eradius erforce
dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
dump 2 all custom 10 ch4.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
minimize 0 1e-6 2000 4000
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- EFF package: doi:10.1002/jcc.21637
@Article{Jaramillo-Botero11,
author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.},
title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments},
journal = {J.~Comp.\ Chem.},
year = 2011,
volume = 32,
number = 3,
pages = {497--512}
}
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
@Article{Gissinger24,
author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
title = {Type Label Framework for Bonded Force Fields in LAMMPS},
journal = {J. Phys. Chem. B},
year = 2024,
volume = 128,
number = 13,
pages = {3282-3297}
}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 102
ghost atom cutoff = 102
binsize = 51, bins = 20 20 20
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eff/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.405 | 5.405 | 5.405 Mbytes
Step TotEng PotEng KinEng v_eke v_epauli v_ecoul v_erres
0 -27.314082 -27.314082 0 24 0.10032353 -51.414406 0
1 -27.499639 -27.499639 0 24.170209 0.10057561 -51.770424 0
2 -27.683396 -27.683396 0 24.345642 0.10089134 -52.129929 0
3 -27.865331 -27.865331 0 24.526355 0.10127324 -52.492959 0
4 -28.045422 -28.045422 0 24.712409 0.10172411 -52.859555 0
5 -28.223645 -28.223645 0 24.903863 0.10224707 -53.229755 0
6 -28.399975 -28.399975 0 25.100779 0.10284557 -53.603599 0
7 -28.574385 -28.574385 0 25.303218 0.10352343 -53.981126 0
8 -28.746849 -28.746849 0 25.511241 0.1042849 -54.362374 0
9 -28.917337 -28.917337 0 25.724911 0.10513471 -54.747383 0
10 -29.085821 -29.085821 0 25.944289 0.10607815 -55.136189 0
11 -29.252272 -29.252272 0 26.169437 0.1071211 -55.52883 0
12 -29.41666 -29.41666 0 26.400414 0.10827014 -55.925344 0
13 -29.578957 -29.578957 0 26.637279 0.10953266 -56.325768 0
14 -29.739132 -29.739132 0 26.880089 0.11091698 -56.730139 0
15 -29.897159 -29.897159 0 27.1289 0.11243247 -57.138491 0
16 -30.05301 -30.05301 0 27.383761 0.11408972 -57.550861 0
17 -30.20666 -30.20666 0 27.644721 0.11590079 -57.967282 0
18 -30.358087 -30.358087 0 27.911822 0.1178794 -58.387788 0
19 -30.507273 -30.507273 0 28.185098 0.12004129 -58.812412 0
20 -30.654201 -30.654201 0 28.46458 0.12240454 -59.241185 0
21 -30.798862 -30.798862 0 28.750284 0.12499011 -59.674136 0
22 -30.941253 -30.941253 0 29.042218 0.12782235 -60.111293 0
23 -31.08138 -31.08138 0 29.340372 0.13092981 -60.552682 0
24 -31.219258 -31.219258 0 29.644719 0.13434614 -60.998324 0
25 -31.354917 -31.354917 0 29.955211 0.13811139 -61.448239 0
26 -31.488402 -31.488402 0 30.271767 0.14227357 -61.902442 0
27 -31.619779 -31.619779 0 30.594272 0.14689089 -62.360942 0
28 -31.749143 -31.749143 0 30.922563 0.15203466 -62.823741 0
29 -31.876621 -31.876621 0 31.256418 0.15779339 -63.290833 0
30 -32.002388 -32.002388 0 31.595534 0.16427855 -63.7622 0
31 -32.126674 -32.126674 0 31.9395 0.1716329 -64.237807 0
32 -32.249794 -32.249794 0 32.287764 0.18004289 -64.717601 0
33 -32.372172 -32.372172 0 32.639566 0.1897578 -65.201496 0
34 -32.494388 -32.494388 0 32.993857 0.20112027 -65.689365 0
35 -32.61725 -32.61725 0 33.349149 0.21461763 -66.181017 0
36 -32.741918 -32.741918 0 33.70327 0.23097319 -66.67616 0
37 -32.870111 -32.870111 0 34.052904 0.2513213 -67.174336 0
38 -33.004523 -33.004523 0 34.392682 0.27757717 -67.674782 0
39 -33.131935 -33.131935 0 34.671357 0.3085598 -68.111851 0
40 -33.247742 -33.247742 0 34.873666 0.34338548 -68.464794 0
41 -33.353582 -33.353582 0 35.007506 0.3823147 -68.743403 0
42 -33.450532 -33.450532 0 35.082164 0.42559778 -68.958293 0
43 -33.53923 -33.53923 0 35.107578 0.47347047 -69.120278 0
44 -33.619996 -33.619996 0 35.093709 0.52614846 -69.239853 0
45 -33.692938 -33.692938 0 35.05005 0.58381974 -69.326808 0
46 -33.758038 -33.758038 0 34.98528 0.64663247 -69.389951 0
47 -33.815222 -33.815222 0 34.907008 0.71467392 -69.436905 0
48 -33.864413 -33.864413 0 34.821602 0.7879297 -69.473945 0
49 -33.905585 -33.905585 0 34.734007 0.86619619 -69.505788 0
50 -33.938836 -33.938836 0 34.647503 0.94886841 -69.535207 0
51 -33.964554 -33.964554 0 34.563166 1.0343361 -69.562056 0
52 -33.983163 -33.983163 0 34.478367 1.1178152 -69.579346 0
53 -33.985292 -33.985292 0 34.468344 1.127623 -69.58126 0
54 -33.986885 -33.986885 0 34.442296 1.1525057 -69.581686 0
55 -33.997727 -33.997727 0 34.356686 1.2368074 -69.591221 0
56 -33.998048 -33.998048 0 34.356583 1.2360822 -69.590713 0
57 -33.998382 -33.998382 0 34.355804 1.2301279 -69.584314 0
58 -34.000765 -34.000765 0 34.353687 1.2163507 -69.570803 0
59 -34.016324 -34.016324 0 34.317157 1.0221689 -69.35565 0
60 -34.017537 -34.017537 0 34.31516 1.0230768 -69.355774 0
61 -34.018201 -34.018201 0 34.295425 1.0324541 -69.346081 0
62 -34.021203 -34.021203 0 34.270017 1.0445852 -69.335806 0
63 -34.028643 -34.028643 0 34.155119 1.1013118 -69.285073 0
64 -34.028783 -34.028783 0 34.154863 1.1014768 -69.285123 0
65 -34.032066 -34.032066 0 34.121722 1.1230167 -69.276805 0
66 -34.039153 -34.039153 0 34.083197 1.1474925 -69.269843 0
67 -34.039418 -34.039418 0 34.078423 1.1471234 -69.264964 0
68 -34.039854 -34.039854 0 33.990841 1.1401645 -69.170859 0
69 -34.041486 -34.041486 0 33.852419 1.1286968 -69.022602 0
70 -34.042985 -34.042985 0 33.539326 1.0995256 -68.681836 0
71 -34.044187 -34.044187 0 33.704096 1.087995 -68.836279 0
72 -34.046976 -34.046976 0 34.105979 1.0616369 -69.214591 0
73 -34.047298 -34.047298 0 34.166565 1.0570396 -69.270903 0
74 -34.047655 -34.047655 0 34.160107 1.0543585 -69.262121 0
75 -34.05592 -34.05592 0 33.929669 1.0183839 -69.003973 0
76 -34.058932 -34.058932 0 33.857637 1.0105254 -68.927095 0
77 -34.060256 -34.060256 0 33.791705 1.0050464 -68.857007 0
78 -34.061194 -34.061194 0 33.767087 1.0039781 -68.83226 0
79 -34.061993 -34.061993 0 33.738073 1.0035958 -68.803662 0
80 -34.062158 -34.062158 0 33.72605 1.0040846 -68.792293 0
81 -34.062385 -34.062385 0 33.703083 1.00536 -68.770828 0
82 -34.062581 -34.062581 0 33.676282 1.0073095 -68.746173 0
83 -34.062968 -34.062968 0 33.620495 1.0116882 -68.695151 0
84 -34.063486 -34.063486 0 33.547102 1.0182377 -68.628826 0
85 -34.064024 -34.064024 0 33.475204 1.0251495 -68.564377 0
86 -34.064487 -34.064487 0 33.430317 1.0309765 -68.52578 0
87 -34.064749 -34.064749 0 33.411709 1.0341359 -68.510593 0
88 -34.065147 -34.065147 0 33.415527 1.0379588 -68.518632 0
89 -34.065382 -34.065382 0 33.424378 1.0399476 -68.529708 0
90 -34.065976 -34.065976 0 33.472674 1.0436261 -68.582275 0
91 -34.066192 -34.066192 0 33.492353 1.0447019 -68.603246 0
92 -34.066566 -34.066566 0 33.529008 1.0456035 -68.641178 0
93 -34.066657 -34.066657 0 33.536593 1.0455362 -68.648787 0
94 -34.066902 -34.066902 0 33.550257 1.0442965 -68.661456 0
95 -34.067042 -34.067042 0 33.553092 1.0431002 -68.663234 0
96 -34.067872 -34.067872 0 33.553083 1.0346221 -68.655577 0
97 -34.068532 -34.068532 0 33.543622 1.0275716 -68.639726 0
98 -34.070936 -34.070936 0 33.491663 1.0019237 -68.564523 0
99 -34.071806 -34.071806 0 33.461512 0.99266909 -68.525988 0
100 -34.073032 -34.073032 0 33.407035 0.97981643 -68.459884 0
101 -34.073284 -34.073284 0 33.384723 0.97710203 -68.43511 0
102 -34.073573 -34.073573 0 33.349426 0.97393739 -68.396936 0
103 -34.073674 -34.073674 0 33.326651 0.97282516 -68.37315 0
104 -34.0738 -34.0738 0 33.291946 0.97142655 -68.337172 0
105 -34.07386 -34.07386 0 33.270401 0.97075924 -68.31502 0
106 -34.073915 -34.073915 0 33.248782 0.97013432 -68.292831 0
107 -34.073936 -34.073936 0 33.238133 0.96980628 -68.281875 0
108 -34.073951 -34.073951 0 33.230178 0.96954016 -68.273669 0
109 -34.073959 -34.073959 0 33.225388 0.96927886 -68.268625 0
110 -34.073965 -34.073965 0 33.221743 0.96903431 -68.264742 0
111 -34.073973 -34.073973 0 33.217125 0.96847556 -68.259574 0
112 -34.073982 -34.073982 0 33.213133 0.96789282 -68.255007 0
113 -34.074005 -34.074005 0 33.204894 0.96601279 -68.244912 0
114 -34.074023 -34.074023 0 33.199348 0.96451164 -68.237883 0
115 -34.074064 -34.074064 0 33.19135 0.96097207 -68.226387 0
116 -34.074082 -34.074082 0 33.188855 0.95934774 -68.222285 0
117 -34.074116 -34.074116 0 33.188744 0.95622429 -68.219084 0
118 -34.074128 -34.074128 0 33.18967 0.95533885 -68.219136 0
119 -34.074145 -34.074145 0 33.19413 0.95429078 -68.222566 0
120 -34.074149 -34.074149 0 33.194804 0.95433597 -68.22329 0
121 -34.074153 -34.074153 0 33.197124 0.95449744 -68.225774 0
122 -34.074166 -34.074166 0 33.210637 0.95553132 -68.240334 0
123 -34.074182 -34.074182 0 33.226014 0.95678269 -68.256979 0
124 -34.074192 -34.074192 0 33.234123 0.95777272 -68.266088 0
125 -34.074194 -34.074194 0 33.233924 0.9580074 -68.266125 0
126 -34.07421 -34.07421 0 33.219003 0.9603999 -68.253613 0
127 -34.07422 -34.07422 0 33.207518 0.96197672 -68.243715 0
128 -34.074231 -34.074231 0 33.195256 0.96354558 -68.233033 0
129 -34.074232 -34.074232 0 33.193819 0.96362281 -68.231674 0
130 -34.074234 -34.074234 0 33.191774 0.9636596 -68.229667 0
131 -34.074251 -34.074251 0 33.170449 0.96310426 -68.207804 0
132 -34.074277 -34.074277 0 33.140986 0.9622239 -68.177487 0
133 -34.074317 -34.074317 0 33.101541 0.96057994 -68.136438 0
134 -34.074325 -34.074325 0 33.097683 0.96016481 -68.132173 0
135 -34.074368 -34.074368 0 33.098306 0.95738177 -68.130056 0
136 -34.074422 -34.074422 0 33.108778 0.95364176 -68.136842 0
137 -34.074471 -34.074471 0 33.120257 0.95016326 -68.144891 0
138 -34.074475 -34.074475 0 33.12188 0.94984556 -68.1462 0
139 -34.074476 -34.074476 0 33.122488 0.94975499 -68.146719 0
140 -34.074476 -34.074476 0 33.12449 0.94956383 -68.148529 0
141 -34.074476 -34.074476 0 33.12666 0.94935187 -68.150488 0
142 -34.074478 -34.074478 0 33.133504 0.9486429 -68.156625 0
143 -34.074478 -34.074478 0 33.134115 0.94853673 -68.157129 0
144 -34.074478 -34.074478 0 33.134686 0.94832222 -68.157486 0
145 -34.074479 -34.074479 0 33.134096 0.94793108 -68.156506 0
146 -34.074479 -34.074479 0 33.133094 0.94746292 -68.155036 0
147 -34.074479 -34.074479 0 33.132254 0.94727094 -68.154004 0
148 -34.074479 -34.074479 0 33.132028 0.94724282 -68.15375 0
149 -34.074479 -34.074479 0 33.131364 0.94722917 -68.153073 0
150 -34.074479 -34.074479 0 33.130949 0.94722721 -68.152655 0
151 -34.074479 -34.074479 0 33.129732 0.9472299 -68.151441 0
152 -34.074479 -34.074479 0 33.129569 0.94723275 -68.151281 0
153 -34.074479 -34.074479 0 33.129408 0.94723807 -68.151125 0
154 -34.074479 -34.074479 0 33.129157 0.94726107 -68.150898 0
155 -34.074479 -34.074479 0 33.128703 0.94730741 -68.15049 0
156 -34.074479 -34.074479 0 33.127902 0.94740845 -68.14979 0
157 -34.074479 -34.074479 0 33.127812 0.94742678 -68.149718 0
158 -34.074479 -34.074479 0 33.12792 0.94746878 -68.149868 0
159 -34.074479 -34.074479 0 33.128117 0.94749958 -68.150096 0
160 -34.07448 -34.07448 0 33.128767 0.94757568 -68.150822 0
161 -34.07448 -34.07448 0 33.128846 0.94758137 -68.150907 0
162 -34.07448 -34.07448 0 33.128944 0.94758432 -68.151007 0
163 -34.07448 -34.07448 0 33.128981 0.94758376 -68.151044 0
164 -34.07448 -34.07448 0 33.129029 0.94758229 -68.151091 0
165 -34.07448 -34.07448 0 33.129079 0.94757899 -68.151137 0
166 -34.07448 -34.07448 0 33.129115 0.94757337 -68.151168 0
167 -34.07448 -34.07448 0 33.129227 0.94754957 -68.151256 0
168 -34.07448 -34.07448 0 33.129724 0.94743314 -68.151637 0
169 -34.07448 -34.07448 0 33.13009 0.94733787 -68.151908 0
170 -34.07448 -34.07448 0 33.130125 0.94731557 -68.15192 0
171 -34.07448 -34.07448 0 33.129911 0.947294 -68.151685 0
172 -34.07448 -34.07448 0 33.129588 0.94727097 -68.151339 0
173 -34.07448 -34.07448 0 33.128722 0.9472194 -68.150421 0
174 -34.07448 -34.07448 0 33.128604 0.94721304 -68.150296 0
175 -34.07448 -34.07448 0 33.128479 0.94720713 -68.150166 0
176 -34.07448 -34.07448 0 33.127841 0.9471779 -68.149498 0
177 -34.07448 -34.07448 0 33.127818 0.94717585 -68.149473 0
178 -34.07448 -34.07448 0 33.127906 0.94717299 -68.149559 0
179 -34.07448 -34.07448 0 33.128112 0.94717009 -68.149762 0
180 -34.07448 -34.07448 0 33.12813 0.94717092 -68.149781 0
181 -34.07448 -34.07448 0 33.128161 0.94717239 -68.149813 0
182 -34.07448 -34.07448 0 33.128196 0.94717422 -68.14985 0
183 -34.07448 -34.07448 0 33.12836 0.94718303 -68.150022 0
184 -34.07448 -34.07448 0 33.128552 0.94719368 -68.150225 0
185 -34.07448 -34.07448 0 33.12856 0.94719498 -68.150234 0
186 -34.07448 -34.07448 0 33.128563 0.94719672 -68.150239 0
187 -34.07448 -34.07448 0 33.128561 0.94719745 -68.150238 0
188 -34.07448 -34.07448 0 33.128556 0.94719905 -68.150235 0
189 -34.07448 -34.07448 0 33.128547 0.94720196 -68.150229 0
190 -34.07448 -34.07448 0 33.128531 0.9472074 -68.150218 0
191 -34.07448 -34.07448 0 33.12831 0.94728407 -68.150074 0
192 -34.07448 -34.07448 0 33.12821 0.94732028 -68.15001 0
193 -34.07448 -34.07448 0 33.128205 0.94732241 -68.150008 0
194 -34.07448 -34.07448 0 33.128208 0.94732211 -68.150009 0
195 -34.07448 -34.07448 0 33.128636 0.9472638 -68.15038 0
196 -34.07448 -34.07448 0 33.12874 0.94724767 -68.150467 0
197 -34.07448 -34.07448 0 33.128778 0.94723913 -68.150497 0
198 -34.07448 -34.07448 0 33.128803 0.94722707 -68.15051 0
199 -34.07448 -34.07448 0 33.128816 0.94721773 -68.150513 0
200 -34.07448 -34.07448 0 33.128791 0.94721833 -68.150489 0
201 -34.07448 -34.07448 0 33.128744 0.94721946 -68.150443 0
202 -34.07448 -34.07448 0 33.128719 0.94722007 -68.150419 0
203 -34.07448 -34.07448 0 33.128706 0.94722042 -68.150406 0
204 -34.07448 -34.07448 0 33.128518 0.94722521 -68.150223 0
205 -34.07448 -34.07448 0 33.12815 0.94723474 -68.149865 0
206 -34.07448 -34.07448 0 33.128133 0.94723544 -68.149849 0
207 -34.07448 -34.07448 0 33.128132 0.9472358 -68.149847 0
208 -34.07448 -34.07448 0 33.128136 0.94723589 -68.149852 0
209 -34.07448 -34.07448 0 33.128141 0.94723599 -68.149857 0
210 -34.07448 -34.07448 0 33.128146 0.9472361 -68.149861 0
211 -34.07448 -34.07448 0 33.128151 0.94723623 -68.149867 0
212 -34.07448 -34.07448 0 33.128153 0.9472363 -68.149869 0
213 -34.07448 -34.07448 0 33.128158 0.94723643 -68.149874 0
214 -34.07448 -34.07448 0 33.12816 0.94723652 -68.149877 0
215 -34.07448 -34.07448 0 33.128164 0.94723664 -68.14988 0
216 -34.07448 -34.07448 0 33.128168 0.94723677 -68.149884 0
217 -34.07448 -34.07448 0 33.128169 0.94723683 -68.149885 0
218 -34.07448 -34.07448 0 33.128553 0.94725328 -68.150285 0
219 -34.07448 -34.07448 0 33.128594 0.94725645 -68.150331 0
220 -34.07448 -34.07448 0 33.128599 0.94725907 -68.150338 0
221 -34.07448 -34.07448 0 33.128536 0.94726178 -68.150277 0
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1768 -34.07448 -34.07448 0 33.127413 0.94711234 -68.149005 0
1769 -34.07448 -34.07448 0 33.127413 0.94711233 -68.149005 0
1770 -34.07448 -34.07448 0 33.127413 0.94711232 -68.149005 0
1771 -34.07448 -34.07448 0 33.127413 0.94711231 -68.149005 0
1772 -34.07448 -34.07448 0 33.127412 0.94711231 -68.149004 0
1773 -34.07448 -34.07448 0 33.127412 0.94711231 -68.149004 0
1774 -34.07448 -34.07448 0 33.127412 0.9471123 -68.149004 0
1775 -34.07448 -34.07448 0 33.127412 0.9471123 -68.149004 0
1776 -34.07448 -34.07448 0 33.127412 0.94711229 -68.149004 0
1777 -34.07448 -34.07448 0 33.127412 0.94711228 -68.149004 0
1778 -34.07448 -34.07448 0 33.127412 0.94711228 -68.149004 0
1779 -34.07448 -34.07448 0 33.127412 0.94711227 -68.149004 0
1780 -34.07448 -34.07448 0 33.127412 0.94711226 -68.149004 0
1781 -34.07448 -34.07448 0 33.127412 0.94711225 -68.149004 0
1782 -34.07448 -34.07448 0 33.127412 0.94711224 -68.149004 0
1783 -34.07448 -34.07448 0 33.127412 0.94711223 -68.149004 0
1784 -34.07448 -34.07448 0 33.127412 0.94711222 -68.149004 0
1785 -34.07448 -34.07448 0 33.127412 0.94711222 -68.149004 0
1786 -34.07448 -34.07448 0 33.127412 0.94711221 -68.149004 0
1787 -34.07448 -34.07448 0 33.127412 0.9471122 -68.149004 0
1788 -34.07448 -34.07448 0 33.127412 0.9471122 -68.149004 0
1789 -34.07448 -34.07448 0 33.127412 0.94711219 -68.149004 0
1790 -34.07448 -34.07448 0 33.127412 0.94711219 -68.149004 0
1791 -34.07448 -34.07448 0 33.127412 0.94711218 -68.149004 0
1792 -34.07448 -34.07448 0 33.127412 0.94711217 -68.149004 0
1793 -34.07448 -34.07448 0 33.127412 0.94711216 -68.149004 0
1794 -34.07448 -34.07448 0 33.127412 0.94711216 -68.149003 0
1795 -34.07448 -34.07448 0 33.127412 0.94711215 -68.149003 0
1796 -34.07448 -34.07448 0 33.127412 0.94711214 -68.149003 0
1797 -34.07448 -34.07448 0 33.127412 0.94711213 -68.149003 0
1798 -34.07448 -34.07448 0 33.127411 0.94711212 -68.149003 0
1799 -34.07448 -34.07448 0 33.127411 0.94711212 -68.149003 0
1800 -34.07448 -34.07448 0 33.127411 0.94711211 -68.149003 0
1801 -34.07448 -34.07448 0 33.127411 0.94711211 -68.149003 0
1802 -34.07448 -34.07448 0 33.127411 0.9471121 -68.149003 0
1803 -34.07448 -34.07448 0 33.127411 0.9471121 -68.149003 0
1804 -34.07448 -34.07448 0 33.127411 0.94711209 -68.149003 0
1805 -34.07448 -34.07448 0 33.127411 0.94711208 -68.149003 0
1806 -34.07448 -34.07448 0 33.127411 0.94711207 -68.149003 0
1807 -34.07448 -34.07448 0 33.127411 0.94711207 -68.149003 0
1808 -34.07448 -34.07448 0 33.127411 0.94711206 -68.149003 0
1809 -34.07448 -34.07448 0 33.127411 0.94711206 -68.149003 0
1810 -34.07448 -34.07448 0 33.127411 0.94711205 -68.149003 0
1811 -34.07448 -34.07448 0 33.127411 0.94711205 -68.149003 0
1812 -34.07448 -34.07448 0 33.127411 0.94711204 -68.149003 0
1813 -34.07448 -34.07448 0 33.127411 0.94711204 -68.149003 0
1814 -34.07448 -34.07448 0 33.127411 0.94711203 -68.149003 0
1815 -34.07448 -34.07448 0 33.127411 0.94711202 -68.149003 0
1816 -34.07448 -34.07448 0 33.127411 0.94711201 -68.149003 0
1817 -34.07448 -34.07448 0 33.127411 0.94711201 -68.149003 0
1818 -34.07448 -34.07448 0 33.127411 0.947112 -68.149002 0
1819 -34.07448 -34.07448 0 33.127411 0.94711199 -68.149002 0
1820 -34.07448 -34.07448 0 33.127411 0.94711198 -68.149002 0
1821 -34.07448 -34.07448 0 33.127411 0.94711197 -68.149002 0
1822 -34.07448 -34.07448 0 33.127411 0.94711197 -68.149002 0
1823 -34.07448 -34.07448 0 33.127411 0.94711196 -68.149002 0
1824 -34.07448 -34.07448 0 33.127411 0.94711196 -68.149002 0
1825 -34.07448 -34.07448 0 33.127411 0.94711195 -68.149002 0
1826 -34.07448 -34.07448 0 33.12741 0.94711194 -68.149002 0
1827 -34.07448 -34.07448 0 33.12741 0.94711193 -68.149002 0
1828 -34.07448 -34.07448 0 33.12741 0.94711192 -68.149002 0
1829 -34.07448 -34.07448 0 33.12741 0.94711191 -68.149002 0
1830 -34.07448 -34.07448 0 33.12741 0.94711191 -68.149002 0
1831 -34.07448 -34.07448 0 33.12741 0.9471119 -68.149002 0
1832 -34.07448 -34.07448 0 33.12741 0.9471119 -68.149002 0
1833 -34.07448 -34.07448 0 33.12741 0.94711189 -68.149002 0
1834 -34.07448 -34.07448 0 33.12741 0.94711188 -68.149002 0
1835 -34.07448 -34.07448 0 33.12741 0.94711188 -68.149002 0
1836 -34.07448 -34.07448 0 33.12741 0.94711187 -68.149002 0
1837 -34.07448 -34.07448 0 33.12741 0.94711186 -68.149002 0
1838 -34.07448 -34.07448 0 33.12741 0.94711186 -68.149002 0
1839 -34.07448 -34.07448 0 33.12741 0.94711185 -68.149001 0
1840 -34.07448 -34.07448 0 33.12741 0.94711184 -68.149001 0
1841 -34.07448 -34.07448 0 33.12741 0.94711183 -68.149001 0
1842 -34.07448 -34.07448 0 33.12741 0.94711182 -68.149001 0
1843 -34.07448 -34.07448 0 33.12741 0.94711181 -68.149001 0
1844 -34.07448 -34.07448 0 33.12741 0.94711181 -68.149001 0
1845 -34.07448 -34.07448 0 33.12741 0.9471118 -68.149001 0
1846 -34.07448 -34.07448 0 33.12741 0.9471118 -68.149001 0
1847 -34.07448 -34.07448 0 33.12741 0.94711179 -68.149001 0
1848 -34.07448 -34.07448 0 33.12741 0.94711178 -68.149001 0
1849 -34.07448 -34.07448 0 33.12741 0.94711177 -68.149001 0
1850 -34.07448 -34.07448 0 33.12741 0.94711177 -68.149001 0
1851 -34.07448 -34.07448 0 33.12741 0.94711177 -68.149001 0
1852 -34.07448 -34.07448 0 33.127409 0.94711176 -68.149001 0
1853 -34.07448 -34.07448 0 33.127409 0.94711176 -68.149001 0
1854 -34.07448 -34.07448 0 33.127409 0.94711175 -68.149001 0
1855 -34.07448 -34.07448 0 33.127409 0.94711175 -68.149001 0
1856 -34.07448 -34.07448 0 33.127409 0.94711174 -68.149001 0
1857 -34.07448 -34.07448 0 33.127409 0.94711173 -68.149001 0
1858 -34.07448 -34.07448 0 33.127409 0.94711173 -68.149001 0
1859 -34.07448 -34.07448 0 33.127409 0.94711172 -68.149001 0
1860 -34.07448 -34.07448 0 33.127409 0.94711171 -68.149001 0
1861 -34.07448 -34.07448 0 33.127409 0.9471117 -68.149001 0
1862 -34.07448 -34.07448 0 33.127409 0.9471117 -68.149001 0
1863 -34.07448 -34.07448 0 33.127409 0.94711169 -68.149 0
1864 -34.07448 -34.07448 0 33.127409 0.94711168 -68.149 0
1865 -34.07448 -34.07448 0 33.127409 0.94711167 -68.149 0
1866 -34.07448 -34.07448 0 33.127409 0.94711167 -68.149 0
1867 -34.07448 -34.07448 0 33.127409 0.94711166 -68.149 0
1868 -34.07448 -34.07448 0 33.127409 0.94711165 -68.149 0
1869 -34.07448 -34.07448 0 33.127409 0.94711164 -68.149 0
1870 -34.07448 -34.07448 0 33.127409 0.94711163 -68.149 0
1871 -34.07448 -34.07448 0 33.127409 0.94711163 -68.149 0
1872 -34.07448 -34.07448 0 33.127409 0.94711162 -68.149 0
1873 -34.07448 -34.07448 0 33.127409 0.94711162 -68.149 0
1874 -34.07448 -34.07448 0 33.127409 0.94711161 -68.149 0
1875 -34.07448 -34.07448 0 33.127409 0.94711161 -68.149 0
1876 -34.07448 -34.07448 0 33.127409 0.9471116 -68.149 0
1877 -34.07448 -34.07448 0 33.127409 0.9471116 -68.149 0
1878 -34.07448 -34.07448 0 33.127409 0.94711159 -68.149 0
1879 -34.07448 -34.07448 0 33.127408 0.94711158 -68.149 0
1880 -34.07448 -34.07448 0 33.127408 0.94711157 -68.149 0
1881 -34.07448 -34.07448 0 33.127408 0.94711157 -68.149 0
1882 -34.07448 -34.07448 0 33.127408 0.94711156 -68.149 0
1883 -34.07448 -34.07448 0 33.127408 0.94711156 -68.149 0
1884 -34.07448 -34.07448 0 33.127408 0.94711156 -68.149 0
1885 -34.07448 -34.07448 0 33.127408 0.94711155 -68.149 0
1886 -34.07448 -34.07448 0 33.127408 0.94711154 -68.149 0
1887 -34.07448 -34.07448 0 33.127408 0.94711154 -68.148999 0
1888 -34.07448 -34.07448 0 33.127408 0.94711153 -68.148999 0
1889 -34.07448 -34.07448 0 33.127408 0.94711152 -68.148999 0
1890 -34.07448 -34.07448 0 33.127408 0.94711151 -68.148999 0
1891 -34.07448 -34.07448 0 33.127408 0.94711151 -68.148999 0
1892 -34.07448 -34.07448 0 33.127408 0.9471115 -68.148999 0
1893 -34.07448 -34.07448 0 33.127408 0.94711149 -68.148999 0
1894 -34.07448 -34.07448 0 33.127408 0.94711148 -68.148999 0
1895 -34.07448 -34.07448 0 33.127408 0.94711148 -68.148999 0
1896 -34.07448 -34.07448 0 33.127408 0.94711147 -68.148999 0
1897 -34.07448 -34.07448 0 33.127408 0.94711147 -68.148999 0
1898 -34.07448 -34.07448 0 33.127408 0.94711146 -68.148999 0
1899 -34.07448 -34.07448 0 33.127408 0.94711145 -68.148999 0
1900 -34.07448 -34.07448 0 33.127408 0.94711144 -68.148999 0
1901 -34.07448 -34.07448 0 33.127408 0.94711143 -68.148999 0
1902 -34.07448 -34.07448 0 33.127408 0.94711142 -68.148999 0
1903 -34.07448 -34.07448 0 33.127408 0.94711142 -68.148999 0
1904 -34.07448 -34.07448 0 33.127408 0.94711141 -68.148999 0
1905 -34.07448 -34.07448 0 33.127408 0.94711141 -68.148999 0
1906 -34.07448 -34.07448 0 33.127408 0.9471114 -68.148999 0
1907 -34.07448 -34.07448 0 33.127407 0.94711139 -68.148999 0
1908 -34.07448 -34.07448 0 33.127407 0.94711139 -68.148999 0
1909 -34.07448 -34.07448 0 33.127407 0.94711138 -68.148998 0
1910 -34.07448 -34.07448 0 33.127407 0.94711138 -68.148998 0
1911 -34.07448 -34.07448 0 33.127407 0.94711137 -68.148998 0
1912 -34.07448 -34.07448 0 33.127407 0.94711137 -68.148998 0
1913 -34.07448 -34.07448 0 33.127407 0.94711137 -68.148998 0
1914 -34.07448 -34.07448 0 33.127407 0.94711136 -68.148998 0
1915 -34.07448 -34.07448 0 33.127407 0.94711135 -68.148998 0
1916 -34.07448 -34.07448 0 33.127407 0.94711135 -68.148998 0
1917 -34.07448 -34.07448 0 33.127407 0.94711134 -68.148998 0
1918 -34.07448 -34.07448 0 33.127407 0.94711133 -68.148998 0
1919 -34.07448 -34.07448 0 33.127407 0.94711132 -68.148998 0
1920 -34.07448 -34.07448 0 33.127407 0.94711132 -68.148998 0
1921 -34.07448 -34.07448 0 33.127407 0.94711131 -68.148998 0
1922 -34.07448 -34.07448 0 33.127407 0.9471113 -68.148998 0
1923 -34.07448 -34.07448 0 33.127407 0.9471113 -68.148998 0
1924 -34.07448 -34.07448 0 33.127406 0.94711116 -68.148997 0
1925 -34.07448 -34.07448 0 33.127406 0.94711114 -68.148997 0
1926 -34.07448 -34.07448 0 33.127406 0.94711114 -68.148997 0
1927 -34.07448 -34.07448 0 33.127406 0.94711113 -68.148997 0
1928 -34.07448 -34.07448 0 33.127406 0.94711112 -68.148997 0
1929 -34.07448 -34.07448 0 33.127406 0.9471111 -68.148997 0
1930 -34.07448 -34.07448 0 33.127406 0.94711107 -68.148996 0
1931 -34.07448 -34.07448 0 33.127406 0.94711106 -68.148996 0
1932 -34.07448 -34.07448 0 33.127406 0.94711105 -68.148996 0
1933 -34.07448 -34.07448 0 33.127406 0.94711105 -68.148996 0
1934 -34.07448 -34.07448 0 33.127406 0.94711104 -68.148996 0
1935 -34.07448 -34.07448 0 33.127406 0.94711104 -68.148996 0
1936 -34.07448 -34.07448 0 33.127405 0.94711103 -68.148996 0
1937 -34.07448 -34.07448 0 33.127405 0.94711102 -68.148996 0
1938 -34.07448 -34.07448 0 33.127405 0.94711102 -68.148996 0
1939 -34.07448 -34.07448 0 33.127405 0.947111 -68.148996 0
1940 -34.07448 -34.07448 0 33.127405 0.94711098 -68.148996 0
1941 -34.07448 -34.07448 0 33.127405 0.94711098 -68.148996 0
1942 -34.07448 -34.07448 0 33.127405 0.94711097 -68.148996 0
1943 -34.07448 -34.07448 0 33.127405 0.94711097 -68.148996 0
1944 -34.07448 -34.07448 0 33.127405 0.94711096 -68.148996 0
1945 -34.07448 -34.07448 0 33.127405 0.94711095 -68.148996 0
1946 -34.07448 -34.07448 0 33.127405 0.94711095 -68.148996 0
1947 -34.07448 -34.07448 0 33.127405 0.94711094 -68.148996 0
1948 -34.07448 -34.07448 0 33.127405 0.94711093 -68.148996 0
1949 -34.07448 -34.07448 0 33.127405 0.94711093 -68.148996 0
1950 -34.07448 -34.07448 0 33.127405 0.94711093 -68.148996 0
1951 -34.07448 -34.07448 0 33.127405 0.94711092 -68.148995 0
1952 -34.07448 -34.07448 0 33.127405 0.94711091 -68.148995 0
1953 -34.07448 -34.07448 0 33.127405 0.9471109 -68.148995 0
1954 -34.07448 -34.07448 0 33.127405 0.9471109 -68.148995 0
1955 -34.07448 -34.07448 0 33.127405 0.94711089 -68.148995 0
1956 -34.07448 -34.07448 0 33.127405 0.94711089 -68.148995 0
1957 -34.07448 -34.07448 0 33.127405 0.94711088 -68.148995 0
1958 -34.07448 -34.07448 0 33.127405 0.94711088 -68.148995 0
1959 -34.07448 -34.07448 0 33.127405 0.94711087 -68.148995 0
1960 -34.07448 -34.07448 0 33.127405 0.94711087 -68.148995 0
1961 -34.07448 -34.07448 0 33.127405 0.94711086 -68.148995 0
1962 -34.07448 -34.07448 0 33.127405 0.94711085 -68.148995 0
1963 -34.07448 -34.07448 0 33.127404 0.94711085 -68.148995 0
1964 -34.07448 -34.07448 0 33.127404 0.94711084 -68.148995 0
1965 -34.07448 -34.07448 0 33.127404 0.94711084 -68.148995 0
1966 -34.07448 -34.07448 0 33.127404 0.94711083 -68.148995 0
1967 -34.07448 -34.07448 0 33.127404 0.94711082 -68.148995 0
1968 -34.07448 -34.07448 0 33.127404 0.94711081 -68.148995 0
1969 -34.07448 -34.07448 0 33.127404 0.9471108 -68.148995 0
1970 -34.07448 -34.07448 0 33.127404 0.9471108 -68.148995 0
1971 -34.07448 -34.07448 0 33.127404 0.9471108 -68.148995 0
1972 -34.07448 -34.07448 0 33.127404 0.94711079 -68.148995 0
1973 -34.07448 -34.07448 0 33.127404 0.94711079 -68.148995 0
1974 -34.07448 -34.07448 0 33.127404 0.94711078 -68.148995 0
1975 -34.07448 -34.07448 0 33.127404 0.94711078 -68.148995 0
1976 -34.07448 -34.07448 0 33.127404 0.94711077 -68.148995 0
1977 -34.07448 -34.07448 0 33.127404 0.94711076 -68.148994 0
1978 -34.07448 -34.07448 0 33.127404 0.94711076 -68.148994 0
1979 -34.07448 -34.07448 0 33.127404 0.94711075 -68.148994 0
1980 -34.07448 -34.07448 0 33.127404 0.94711074 -68.148994 0
1981 -34.07448 -34.07448 0 33.127404 0.94711074 -68.148994 0
1982 -34.07448 -34.07448 0 33.127404 0.94711073 -68.148994 0
1983 -34.07448 -34.07448 0 33.127404 0.94711073 -68.148994 0
1984 -34.07448 -34.07448 0 33.127404 0.94711071 -68.148994 0
1985 -34.07448 -34.07448 0 33.127404 0.94711071 -68.148994 0
1986 -34.07448 -34.07448 0 33.127404 0.9471107 -68.148994 0
1987 -34.07448 -34.07448 0 33.127404 0.9471107 -68.148994 0
1988 -34.07448 -34.07448 0 33.127404 0.94711069 -68.148994 0
1989 -34.07448 -34.07448 0 33.127404 0.94711068 -68.148994 0
1990 -34.07448 -34.07448 0 33.127403 0.94711066 -68.148994 0
1991 -34.07448 -34.07448 0 33.127403 0.94711063 -68.148994 0
1992 -34.07448 -34.07448 0 33.127403 0.94711062 -68.148994 0
1993 -34.07448 -34.07448 0 33.127403 0.94711062 -68.148994 0
1994 -34.07448 -34.07448 0 33.127403 0.94711062 -68.148994 0
1995 -34.07448 -34.07448 0 33.127403 0.94711061 -68.148993 0
1996 -34.07448 -34.07448 0 33.127403 0.9471106 -68.148993 0
1997 -34.07448 -34.07448 0 33.127403 0.94711059 -68.148993 0
1998 -34.07448 -34.07448 0 33.127403 0.94711059 -68.148993 0
1999 -34.07448 -34.07448 0 33.127403 0.94711058 -68.148993 0
2000 -34.07448 -34.07448 0 33.127403 0.94711058 -68.148993 0
Loop time of 0.0411812 on 1 procs for 2000 steps with 15 atoms
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-27.3140820331247 -34.0744796896431 -34.0744796899235
Force two-norm initial, final = 10.728716 0.00026922738
Force max component initial, final = 6.1727999 0.0002121793
Final line search alpha, max atom move = 1 0.0002121793
Iterations, force evaluations = 2000 3943
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.025529 | 0.025529 | 0.025529 | 0.0 | 61.99
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00025004 | 0.00025004 | 0.00025004 | 0.0 | 0.61
Output | 0.012176 | 0.012176 | 0.012176 | 0.0 | 29.57
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.003226 | | | 7.83
Nlocal: 15 ave 15 max 15 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 105
Ave neighs/atom = 7
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00