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lammps/examples/PACKAGES/eff/CH4/log.12Aug24.ch4.min.g++.4
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 2 by 2 MPI processor grid
reading atoms ...
15 atoms
read_data CPU = 0.001 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) = 5.385 | 5.385 | 5.385 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 0.34338547 -68.464794 0
41 -33.353579 -33.353579 0 35.007505 0.3823146 -68.743399 0
42 -33.450168 -33.450168 0 35.082159 0.42559662 -68.957924 0
43 -33.487463 -33.487463 0 35.100806 0.45978299 -69.048052 0
44 -33.573735 -33.573735 0 35.124122 0.51063753 -69.208494 0
45 -33.60209 -33.60209 0 35.117954 0.5148355 -69.23488 0
46 -33.656383 -33.656383 0 35.060859 0.57168807 -69.28893 0
47 -33.714086 -33.714086 0 35.02225 0.61018472 -69.346521 0
48 -33.764334 -33.764334 0 34.960457 0.67479504 -69.399586 0
49 -33.802082 -33.802082 0 34.931968 0.70285945 -69.43691 0
50 -33.839357 -33.839357 0 34.858231 0.77475021 -69.472338 0
51 -33.881675 -33.881675 0 34.798579 0.83394304 -69.514196 0
52 -33.907506 -33.907506 0 34.719959 0.91502024 -69.542485 0
53 -33.934648 -33.934648 0 34.676191 0.95978479 -69.570624 0
54 -33.951968 -33.951968 0 34.587871 1.0489261 -69.588765 0
55 -33.963915 -33.963915 0 34.551313 1.0859197 -69.601148 0
56 -33.971882 -33.971882 0 34.455002 1.1819466 -69.608831 0
57 -33.977332 -33.977332 0 34.416578 1.2214162 -69.615326 0
58 -33.979431 -33.979431 0 34.349014 1.2891692 -69.617614 0
59 -33.979959 -33.979959 0 34.352483 1.2850342 -69.617476 0
60 -33.98045 -33.98045 0 34.353377 1.2838283 -69.617655 0
61 -33.981728 -33.981728 0 34.365155 1.2681096 -69.614993 0
62 -33.989551 -33.989551 0 34.395681 1.2265985 -69.611831 0
63 -34.003151 -34.003151 0 34.494255 1.0937696 -69.591175 0
64 -34.003381 -34.003381 0 34.485254 1.0954681 -69.584103 0
65 -34.011587 -34.011587 0 34.21822 1.1471445 -69.376951 0
66 -34.011836 -34.011836 0 34.220124 1.1473585 -69.379319 0
67 -34.015651 -34.015651 0 34.498408 1.1504995 -69.664558 0
68 -34.021434 -34.021434 0 34.837595 1.154702 -70.013731 0
69 -34.023908 -34.023908 0 34.991203 1.160547 -70.175658 0
70 -34.026178 -34.026178 0 35.068116 1.1662748 -70.260569 0
71 -34.030134 -34.030134 0 34.997239 1.1731086 -70.200481 0
72 -34.034788 -34.034788 0 34.711544 1.1773646 -69.923696 0
73 -34.042758 -34.042758 0 34.272474 1.1830198 -69.498252 0
74 -34.046588 -34.046588 0 34.23241 1.182623 -69.46162 0
75 -34.053209 -34.053209 0 33.674423 1.1674901 -68.895122 0
76 -34.054742 -34.054742 0 33.594027 1.1643965 -68.813166 0
77 -34.056349 -34.056349 0 33.279401 1.1421046 -68.477855 0
78 -34.057645 -34.057645 0 33.142957 1.1305596 -68.331161 0
79 -34.061109 -34.061109 0 33.025813 1.0474621 -68.134384 0
80 -34.061571 -34.061571 0 33.040925 1.0374926 -68.139988 0
81 -34.062788 -34.062788 0 33.189634 1.010536 -68.262958 0
82 -34.064159 -34.064159 0 33.427625 0.98060074 -68.472385 0
83 -34.064285 -34.064285 0 33.456778 0.97799623 -68.499059 0
84 -34.064847 -34.064847 0 33.66074 0.97253474 -68.698121 0
85 -34.064966 -34.064966 0 33.700692 0.97211823 -68.737776 0
86 -34.065106 -34.065106 0 33.734346 0.97269776 -68.77215 0
87 -34.066304 -34.066304 0 33.884509 0.98906688 -68.939881 0
88 -34.066624 -34.066624 0 33.911197 0.99399565 -68.971817 0
89 -34.068006 -34.068006 0 33.726788 1.0197741 -68.814568 0
90 -34.068653 -34.068653 0 33.617038 1.0322256 -68.717916 0
91 -34.068987 -34.068987 0 33.546223 1.0385162 -68.653727 0
92 -34.069345 -34.069345 0 33.373713 1.0419572 -68.485015 0
93 -34.069545 -34.069545 0 33.275623 1.0434094 -68.388578 0
94 -34.069668 -34.069668 0 33.224698 1.041571 -68.335937 0
95 -34.069949 -34.069949 0 33.133276 1.0346004 -68.237825 0
96 -34.070619 -34.070619 0 32.942412 1.0171569 -68.030187 0
97 -34.07111 -34.07111 0 32.920064 0.99872631 -67.989901 0
98 -34.072161 -34.072161 0 32.903417 0.9535421 -67.92912 0
99 -34.072721 -34.072721 0 32.930449 0.93926976 -67.94244 0
100 -34.073684 -34.073684 0 33.223604 0.93262071 -68.229909 0
101 -34.073736 -34.073736 0 33.23903 0.93247209 -68.245237 0
102 -34.073766 -34.073766 0 33.245222 0.93293122 -68.251919 0
103 -34.073958 -34.073958 0 33.258196 0.94302189 -68.275175 0
104 -34.074193 -34.074193 0 33.271882 0.95627266 -68.302348 0
105 -34.074219 -34.074219 0 33.265166 0.95713605 -68.296521 0
106 -34.074239 -34.074239 0 33.236937 0.95827446 -68.26945 0
107 -34.074276 -34.074276 0 33.183503 0.96032522 -68.218104 0
108 -34.074277 -34.074277 0 33.182549 0.96032669 -68.217153 0
109 -34.074278 -34.074278 0 33.182504 0.96026187 -68.217044 0
110 -34.074352 -34.074352 0 33.204554 0.95027448 -68.229181 0
111 -34.074363 -34.074363 0 33.206866 0.94881347 -68.230042 0
112 -34.074367 -34.074367 0 33.20445 0.94844876 -68.227265 0
113 -34.074377 -34.074377 0 33.184596 0.94822263 -68.207195 0
114 -34.074398 -34.074398 0 33.141635 0.94787806 -68.163911 0
115 -34.074403 -34.074403 0 33.133498 0.94786251 -68.155763 0
116 -34.074405 -34.074405 0 33.131823 0.94792296 -68.154151 0
117 -34.074445 -34.074445 0 33.128194 0.94932477 -68.151964 0
118 -34.074467 -34.074467 0 33.127019 0.95012752 -68.151614 0
119 -34.074472 -34.074472 0 33.127038 0.95030759 -68.151817 0
120 -34.074473 -34.074473 0 33.127193 0.95028454 -68.15195 0
121 -34.074473 -34.074473 0 33.127887 0.95017947 -68.152539 0
122 -34.074475 -34.074475 0 33.133349 0.9492981 -68.157122 0
123 -34.074475 -34.074475 0 33.133725 0.94917666 -68.157377 0
124 -34.074476 -34.074476 0 33.134668 0.94859648 -68.157741 0
125 -34.074478 -34.074478 0 33.135829 0.94701093 -68.157318 0
126 -34.074479 -34.074479 0 33.135711 0.94690722 -68.157097 0
127 -34.074479 -34.074479 0 33.134378 0.94680162 -68.155658 0
128 -34.074479 -34.074479 0 33.132125 0.94672446 -68.153329 0
129 -34.074479 -34.074479 0 33.13109 0.94669946 -68.152269 0
130 -34.074479 -34.074479 0 33.129864 0.94673 -68.151073 0
131 -34.074479 -34.074479 0 33.128893 0.94677072 -68.150143 0
132 -34.074479 -34.074479 0 33.127106 0.94686055 -68.148446 0
133 -34.074479 -34.074479 0 33.126443 0.94693927 -68.147862 0
134 -34.074479 -34.074479 0 33.126188 0.94699311 -68.14766 0
135 -34.074479 -34.074479 0 33.126115 0.9471456 -68.14774 0
136 -34.074479 -34.074479 0 33.126384 0.94718191 -68.148045 0
137 -34.07448 -34.07448 0 33.126817 0.9472191 -68.148515 0
138 -34.07448 -34.07448 0 33.12773 0.94726032 -68.14947 0
139 -34.07448 -34.07448 0 33.127937 0.94726757 -68.149684 0
140 -34.07448 -34.07448 0 33.128371 0.94728034 -68.15013 0
141 -34.07448 -34.07448 0 33.128443 0.94728222 -68.150204 0
142 -34.07448 -34.07448 0 33.128607 0.94728548 -68.150372 0
143 -34.07448 -34.07448 0 33.128732 0.94728807 -68.150499 0
144 -34.07448 -34.07448 0 33.12889 0.94729198 -68.150661 0
145 -34.07448 -34.07448 0 33.128925 0.94729405 -68.150698 0
146 -34.07448 -34.07448 0 33.128959 0.94730407 -68.150743 0
147 -34.07448 -34.07448 0 33.128974 0.94731973 -68.150773 0
148 -34.07448 -34.07448 0 33.128946 0.94733991 -68.150765 0
149 -34.07448 -34.07448 0 33.128916 0.94734746 -68.150743 0
150 -34.07448 -34.07448 0 33.128795 0.94736144 -68.150636 0
151 -34.07448 -34.07448 0 33.12863 0.94737847 -68.150488 0
152 -34.07448 -34.07448 0 33.12861 0.94737895 -68.150469 0
153 -34.07448 -34.07448 0 33.128602 0.94737862 -68.15046 0
154 -34.07448 -34.07448 0 33.128598 0.94737814 -68.150455 0
155 -34.07448 -34.07448 0 33.128595 0.94737783 -68.150452 0
156 -34.07448 -34.07448 0 33.128572 0.94737536 -68.150427 0
157 -34.07448 -34.07448 0 33.128541 0.94737175 -68.150393 0
158 -34.07448 -34.07448 0 33.128513 0.94736828 -68.150361 0
159 -34.07448 -34.07448 0 33.128493 0.94736547 -68.150339 0
160 -34.07448 -34.07448 0 33.128487 0.94736392 -68.150331 0
161 -34.07448 -34.07448 0 33.128485 0.94736313 -68.150328 0
162 -34.07448 -34.07448 0 33.128485 0.94736286 -68.150327 0
163 -34.07448 -34.07448 0 33.128483 0.94736078 -68.150324 0
164 -34.07448 -34.07448 0 33.12848 0.94735701 -68.150317 0
165 -34.07448 -34.07448 0 33.128476 0.94735186 -68.150307 0
166 -34.07448 -34.07448 0 33.128472 0.94734806 -68.1503 0
167 -34.07448 -34.07448 0 33.128459 0.94733661 -68.150275 0
168 -34.07448 -34.07448 0 33.128453 0.94733257 -68.150265 0
169 -34.07448 -34.07448 0 33.128447 0.94732927 -68.150256 0
170 -34.07448 -34.07448 0 33.128438 0.94732492 -68.150243 0
171 -34.07448 -34.07448 0 33.128433 0.94732283 -68.150236 0
172 -34.07448 -34.07448 0 33.128431 0.94732201 -68.150233 0
173 -34.07448 -34.07448 0 33.128428 0.94732106 -68.150229 0
174 -34.07448 -34.07448 0 33.128422 0.94731945 -68.150221 0
175 -34.07448 -34.07448 0 33.12842 0.94731887 -68.150218 0
176 -34.07448 -34.07448 0 33.128419 0.94731873 -68.150217 0
177 -34.07448 -34.07448 0 33.128418 0.9473185 -68.150216 0
178 -34.07448 -34.07448 0 33.128417 0.94731828 -68.150215 0
179 -34.07448 -34.07448 0 33.128417 0.94731823 -68.150214 0
180 -34.07448 -34.07448 0 33.128416 0.94731809 -68.150214 0
181 -34.07448 -34.07448 0 33.1284 0.94731487 -68.150195 0
182 -34.07448 -34.07448 0 33.128394 0.94731354 -68.150187 0
183 -34.07448 -34.07448 0 33.128389 0.94731244 -68.150181 0
184 -34.07448 -34.07448 0 33.128387 0.94731183 -68.150178 0
185 -34.07448 -34.07448 0 33.128383 0.94731068 -68.150174 0
186 -34.07448 -34.07448 0 33.128381 0.94730996 -68.150171 0
187 -34.07448 -34.07448 0 33.128381 0.94730974 -68.15017 0
188 -34.07448 -34.07448 0 33.12838 0.94730956 -68.150169 0
189 -34.07448 -34.07448 0 33.128377 0.94730859 -68.150166 0
190 -34.07448 -34.07448 0 33.128377 0.94730828 -68.150164 0
191 -34.07448 -34.07448 0 33.128376 0.94730823 -68.150164 0
192 -34.07448 -34.07448 0 33.128376 0.94730802 -68.150163 0
193 -34.07448 -34.07448 0 33.128364 0.94730395 -68.150147 0
194 -34.07448 -34.07448 0 33.128201 0.94724946 -68.14993 0
195 -34.07448 -34.07448 0 33.128043 0.94719676 -68.149719 0
196 -34.07448 -34.07448 0 33.128002 0.94718368 -68.149666 0
197 -34.07448 -34.07448 0 33.127969 0.94717342 -68.149622 0
198 -34.07448 -34.07448 0 33.12793 0.94716154 -68.149571 0
199 -34.07448 -34.07448 0 33.127926 0.94716091 -68.149567 0
200 -34.07448 -34.07448 0 33.127924 0.94716078 -68.149565 0
201 -34.07448 -34.07448 0 33.127921 0.94716084 -68.149561 0
202 -34.07448 -34.07448 0 33.127918 0.94716096 -68.149559 0
203 -34.07448 -34.07448 0 33.127918 0.94716115 -68.149559 0
204 -34.07448 -34.07448 0 33.127917 0.94716147 -68.149558 0
205 -34.07448 -34.07448 0 33.127917 0.94716167 -68.149558 0
206 -34.07448 -34.07448 0 33.127916 0.9471619 -68.149558 0
207 -34.07448 -34.07448 0 33.127916 0.94716223 -68.149558 0
208 -34.07448 -34.07448 0 33.127913 0.94716402 -68.149556 0
209 -34.07448 -34.07448 0 33.127911 0.94716468 -68.149556 0
210 -34.07448 -34.07448 0 33.127909 0.94716661 -68.149555 0
211 -34.07448 -34.07448 0 33.127908 0.94716728 -68.149555 0
212 -34.07448 -34.07448 0 33.127908 0.94716746 -68.149555 0
213 -34.07448 -34.07448 0 33.127908 0.94716768 -68.149555 0
214 -34.07448 -34.07448 0 33.127908 0.94716778 -68.149556 0
215 -34.07448 -34.07448 0 33.127908 0.94717193 -68.149559 0
216 -34.07448 -34.07448 0 33.127907 0.94718406 -68.14957 0
217 -34.07448 -34.07448 0 33.127905 0.94719998 -68.149584 0
218 -34.07448 -34.07448 0 33.127904 0.94720172 -68.149585 0
219 -34.07448 -34.07448 0 33.127904 0.94720218 -68.149586 0
220 -34.07448 -34.07448 0 33.127904 0.94720215 -68.149585 0
221 -34.07448 -34.07448 0 33.1279 0.94720147 -68.149581 0
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1777 -34.07448 -34.07448 0 33.127351 0.94710109 -68.148932 0
1778 -34.07448 -34.07448 0 33.127351 0.94710109 -68.148932 0
1779 -34.07448 -34.07448 0 33.127351 0.94710109 -68.148932 0
1780 -34.07448 -34.07448 0 33.127351 0.94710109 -68.148932 0
1781 -34.07448 -34.07448 0 33.127351 0.94710109 -68.148932 0
1782 -34.07448 -34.07448 0 33.127351 0.94710108 -68.148932 0
1783 -34.07448 -34.07448 0 33.127351 0.94710108 -68.148932 0
1784 -34.07448 -34.07448 0 33.127351 0.94710108 -68.148932 0
1785 -34.07448 -34.07448 0 33.127351 0.94710108 -68.148932 0
1786 -34.07448 -34.07448 0 33.127351 0.94710107 -68.148932 0
1787 -34.07448 -34.07448 0 33.127351 0.94710107 -68.148932 0
1788 -34.07448 -34.07448 0 33.127351 0.94710107 -68.148932 0
1789 -34.07448 -34.07448 0 33.127351 0.94710107 -68.148932 0
1790 -34.07448 -34.07448 0 33.127351 0.94710107 -68.148932 0
1791 -34.07448 -34.07448 0 33.127351 0.94710106 -68.148932 0
1792 -34.07448 -34.07448 0 33.127351 0.94710106 -68.148932 0
1793 -34.07448 -34.07448 0 33.127351 0.94710106 -68.148932 0
1794 -34.07448 -34.07448 0 33.127351 0.94710106 -68.148932 0
1795 -34.07448 -34.07448 0 33.127351 0.94710106 -68.148932 0
1796 -34.07448 -34.07448 0 33.127351 0.94710105 -68.148932 0
1797 -34.07448 -34.07448 0 33.127351 0.94710105 -68.148932 0
1798 -34.07448 -34.07448 0 33.127351 0.94710105 -68.148932 0
1799 -34.07448 -34.07448 0 33.127351 0.94710105 -68.148932 0
1800 -34.07448 -34.07448 0 33.127351 0.94710105 -68.148932 0
1801 -34.07448 -34.07448 0 33.127351 0.94710104 -68.148932 0
1802 -34.07448 -34.07448 0 33.127351 0.94710104 -68.148932 0
1803 -34.07448 -34.07448 0 33.127351 0.94710104 -68.148932 0
1804 -34.07448 -34.07448 0 33.127351 0.94710104 -68.148932 0
1805 -34.07448 -34.07448 0 33.127351 0.94710104 -68.148932 0
1806 -34.07448 -34.07448 0 33.127351 0.94710103 -68.148932 0
1807 -34.07448 -34.07448 0 33.127351 0.94710103 -68.148932 0
1808 -34.07448 -34.07448 0 33.127351 0.94710103 -68.148932 0
1809 -34.07448 -34.07448 0 33.127351 0.94710103 -68.148932 0
1810 -34.07448 -34.07448 0 33.127351 0.94710102 -68.148932 0
1811 -34.07448 -34.07448 0 33.127351 0.94710102 -68.148932 0
1812 -34.07448 -34.07448 0 33.127351 0.94710102 -68.148931 0
1813 -34.07448 -34.07448 0 33.127351 0.94710101 -68.148931 0
1814 -34.07448 -34.07448 0 33.127351 0.94710101 -68.148931 0
1815 -34.07448 -34.07448 0 33.127351 0.94710101 -68.148931 0
1816 -34.07448 -34.07448 0 33.127351 0.94710101 -68.148931 0
1817 -34.07448 -34.07448 0 33.127351 0.947101 -68.148931 0
1818 -34.07448 -34.07448 0 33.127351 0.947101 -68.148931 0
1819 -34.07448 -34.07448 0 33.127351 0.947101 -68.148931 0
1820 -34.07448 -34.07448 0 33.127351 0.947101 -68.148931 0
1821 -34.07448 -34.07448 0 33.127351 0.94710099 -68.148931 0
1822 -34.07448 -34.07448 0 33.127351 0.94710099 -68.148931 0
1823 -34.07448 -34.07448 0 33.127351 0.94710099 -68.148931 0
1824 -34.07448 -34.07448 0 33.127351 0.94710099 -68.148931 0
1825 -34.07448 -34.07448 0 33.127351 0.94710099 -68.148931 0
1826 -34.07448 -34.07448 0 33.127351 0.94710098 -68.148931 0
1827 -34.07448 -34.07448 0 33.127351 0.94710098 -68.148931 0
1828 -34.07448 -34.07448 0 33.127351 0.94710098 -68.148931 0
1829 -34.07448 -34.07448 0 33.127351 0.94710098 -68.148931 0
1830 -34.07448 -34.07448 0 33.127351 0.94710098 -68.148931 0
1831 -34.07448 -34.07448 0 33.127351 0.94710098 -68.148931 0
1832 -34.07448 -34.07448 0 33.127351 0.94710097 -68.148931 0
1833 -34.07448 -34.07448 0 33.127351 0.94710097 -68.148931 0
1834 -34.07448 -34.07448 0 33.127351 0.94710097 -68.148931 0
1835 -34.07448 -34.07448 0 33.12735 0.94710097 -68.148931 0
1836 -34.07448 -34.07448 0 33.12735 0.94710096 -68.148931 0
1837 -34.07448 -34.07448 0 33.12735 0.94710096 -68.148931 0
1838 -34.07448 -34.07448 0 33.12735 0.94710096 -68.148931 0
1839 -34.07448 -34.07448 0 33.12735 0.94710096 -68.148931 0
1840 -34.07448 -34.07448 0 33.12735 0.94710096 -68.148931 0
1841 -34.07448 -34.07448 0 33.12735 0.94710095 -68.148931 0
1842 -34.07448 -34.07448 0 33.12735 0.94710095 -68.148931 0
1843 -34.07448 -34.07448 0 33.12735 0.94710095 -68.148931 0
1844 -34.07448 -34.07448 0 33.12735 0.94710095 -68.148931 0
1845 -34.07448 -34.07448 0 33.12735 0.94710095 -68.148931 0
1846 -34.07448 -34.07448 0 33.12735 0.94710094 -68.148931 0
1847 -34.07448 -34.07448 0 33.12735 0.94710094 -68.148931 0
1848 -34.07448 -34.07448 0 33.12735 0.94710094 -68.148931 0
1849 -34.07448 -34.07448 0 33.12735 0.94710093 -68.148931 0
1850 -34.07448 -34.07448 0 33.12735 0.94710093 -68.148931 0
1851 -34.07448 -34.07448 0 33.12735 0.94710093 -68.148931 0
1852 -34.07448 -34.07448 0 33.12735 0.94710093 -68.148931 0
1853 -34.07448 -34.07448 0 33.12735 0.94710093 -68.148931 0
1854 -34.07448 -34.07448 0 33.12735 0.94710092 -68.148931 0
1855 -34.07448 -34.07448 0 33.12735 0.94710092 -68.148931 0
1856 -34.07448 -34.07448 0 33.12735 0.94710092 -68.148931 0
1857 -34.07448 -34.07448 0 33.12735 0.94710092 -68.148931 0
1858 -34.07448 -34.07448 0 33.12735 0.94710091 -68.148931 0
1859 -34.07448 -34.07448 0 33.12735 0.94710091 -68.148931 0
1860 -34.07448 -34.07448 0 33.12735 0.94710091 -68.148931 0
1861 -34.07448 -34.07448 0 33.12735 0.94710091 -68.148931 0
1862 -34.07448 -34.07448 0 33.12735 0.94710091 -68.148931 0
1863 -34.07448 -34.07448 0 33.12735 0.94710091 -68.148931 0
1864 -34.07448 -34.07448 0 33.12735 0.9471009 -68.148931 0
1865 -34.07448 -34.07448 0 33.12735 0.9471009 -68.148931 0
1866 -34.07448 -34.07448 0 33.12735 0.9471009 -68.148931 0
1867 -34.07448 -34.07448 0 33.12735 0.9471009 -68.148931 0
1868 -34.07448 -34.07448 0 33.12735 0.9471009 -68.148931 0
1869 -34.07448 -34.07448 0 33.12735 0.94710089 -68.148931 0
1870 -34.07448 -34.07448 0 33.12735 0.94710089 -68.148931 0
1871 -34.07448 -34.07448 0 33.12735 0.94710089 -68.148931 0
1872 -34.07448 -34.07448 0 33.12735 0.94710089 -68.148931 0
1873 -34.07448 -34.07448 0 33.12735 0.94710089 -68.148931 0
1874 -34.07448 -34.07448 0 33.12735 0.94710088 -68.148931 0
1875 -34.07448 -34.07448 0 33.12735 0.94710088 -68.148931 0
1876 -34.07448 -34.07448 0 33.12735 0.94710088 -68.148931 0
1877 -34.07448 -34.07448 0 33.12735 0.94710088 -68.148931 0
1878 -34.07448 -34.07448 0 33.12735 0.94710088 -68.148931 0
1879 -34.07448 -34.07448 0 33.12735 0.94710087 -68.148931 0
1880 -34.07448 -34.07448 0 33.12735 0.94710087 -68.148931 0
1881 -34.07448 -34.07448 0 33.12735 0.94710087 -68.148931 0
1882 -34.07448 -34.07448 0 33.12735 0.94710087 -68.148931 0
1883 -34.07448 -34.07448 0 33.12735 0.94710087 -68.148931 0
1884 -34.07448 -34.07448 0 33.12735 0.94710086 -68.14893 0
1885 -34.07448 -34.07448 0 33.12735 0.94710086 -68.14893 0
1886 -34.07448 -34.07448 0 33.12735 0.94710086 -68.14893 0
1887 -34.07448 -34.07448 0 33.12735 0.94710086 -68.14893 0
1888 -34.07448 -34.07448 0 33.12735 0.94710086 -68.14893 0
1889 -34.07448 -34.07448 0 33.12735 0.94710085 -68.14893 0
1890 -34.07448 -34.07448 0 33.12735 0.94710085 -68.14893 0
1891 -34.07448 -34.07448 0 33.12735 0.94710085 -68.14893 0
1892 -34.07448 -34.07448 0 33.12735 0.94710085 -68.14893 0
1893 -34.07448 -34.07448 0 33.12735 0.94710084 -68.14893 0
1894 -34.07448 -34.07448 0 33.12735 0.94710084 -68.14893 0
1895 -34.07448 -34.07448 0 33.12735 0.94710084 -68.14893 0
1896 -34.07448 -34.07448 0 33.12735 0.94710084 -68.14893 0
1897 -34.07448 -34.07448 0 33.12735 0.94710083 -68.14893 0
1898 -34.07448 -34.07448 0 33.12735 0.94710083 -68.14893 0
1899 -34.07448 -34.07448 0 33.12735 0.94710083 -68.14893 0
1900 -34.07448 -34.07448 0 33.12735 0.94710083 -68.14893 0
1901 -34.07448 -34.07448 0 33.12735 0.94710083 -68.14893 0
1902 -34.07448 -34.07448 0 33.12735 0.94710082 -68.14893 0
1903 -34.07448 -34.07448 0 33.12735 0.94710082 -68.14893 0
1904 -34.07448 -34.07448 0 33.12735 0.94710082 -68.14893 0
1905 -34.07448 -34.07448 0 33.12735 0.94710082 -68.14893 0
1906 -34.07448 -34.07448 0 33.12735 0.94710081 -68.14893 0
1907 -34.07448 -34.07448 0 33.12735 0.94710081 -68.14893 0
1908 -34.07448 -34.07448 0 33.12735 0.94710081 -68.14893 0
1909 -34.07448 -34.07448 0 33.12735 0.94710081 -68.14893 0
1910 -34.07448 -34.07448 0 33.12735 0.9471008 -68.14893 0
1911 -34.07448 -34.07448 0 33.12735 0.9471008 -68.14893 0
1912 -34.07448 -34.07448 0 33.12735 0.9471008 -68.14893 0
1913 -34.07448 -34.07448 0 33.12735 0.9471008 -68.14893 0
1914 -34.07448 -34.07448 0 33.12735 0.9471008 -68.14893 0
1915 -34.07448 -34.07448 0 33.12735 0.94710079 -68.14893 0
1916 -34.07448 -34.07448 0 33.12735 0.94710079 -68.14893 0
1917 -34.07448 -34.07448 0 33.12735 0.94710079 -68.14893 0
1918 -34.07448 -34.07448 0 33.12735 0.94710079 -68.14893 0
1919 -34.07448 -34.07448 0 33.12735 0.94710079 -68.14893 0
1920 -34.07448 -34.07448 0 33.127349 0.94710078 -68.14893 0
1921 -34.07448 -34.07448 0 33.127349 0.94710078 -68.14893 0
1922 -34.07448 -34.07448 0 33.127349 0.94710078 -68.14893 0
1923 -34.07448 -34.07448 0 33.127349 0.94710078 -68.14893 0
1924 -34.07448 -34.07448 0 33.127349 0.94710078 -68.14893 0
1925 -34.07448 -34.07448 0 33.127349 0.94710078 -68.14893 0
1926 -34.07448 -34.07448 0 33.127349 0.94710077 -68.14893 0
1927 -34.07448 -34.07448 0 33.127349 0.94710077 -68.14893 0
1928 -34.07448 -34.07448 0 33.127349 0.94710077 -68.14893 0
1929 -34.07448 -34.07448 0 33.127349 0.94710077 -68.14893 0
1930 -34.07448 -34.07448 0 33.127349 0.94710076 -68.14893 0
1931 -34.07448 -34.07448 0 33.127349 0.94710076 -68.14893 0
1932 -34.07448 -34.07448 0 33.127349 0.94710076 -68.14893 0
1933 -34.07448 -34.07448 0 33.127349 0.94710076 -68.14893 0
1934 -34.07448 -34.07448 0 33.127349 0.94710075 -68.14893 0
1935 -34.07448 -34.07448 0 33.127349 0.94710075 -68.14893 0
1936 -34.07448 -34.07448 0 33.127349 0.94710075 -68.14893 0
1937 -34.07448 -34.07448 0 33.127349 0.94710075 -68.14893 0
1938 -34.07448 -34.07448 0 33.127349 0.94710075 -68.14893 0
1939 -34.07448 -34.07448 0 33.127349 0.94710075 -68.14893 0
1940 -34.07448 -34.07448 0 33.127349 0.94710074 -68.14893 0
1941 -34.07448 -34.07448 0 33.127349 0.94710074 -68.14893 0
1942 -34.07448 -34.07448 0 33.127349 0.94710074 -68.14893 0
1943 -34.07448 -34.07448 0 33.127349 0.94710074 -68.14893 0
1944 -34.07448 -34.07448 0 33.127349 0.94710073 -68.14893 0
1945 -34.07448 -34.07448 0 33.127349 0.94710073 -68.14893 0
1946 -34.07448 -34.07448 0 33.127349 0.94710073 -68.14893 0
1947 -34.07448 -34.07448 0 33.127349 0.94710073 -68.14893 0
1948 -34.07448 -34.07448 0 33.127349 0.94710072 -68.14893 0
1949 -34.07448 -34.07448 0 33.127349 0.94710072 -68.14893 0
1950 -34.07448 -34.07448 0 33.127349 0.94710072 -68.14893 0
1951 -34.07448 -34.07448 0 33.127349 0.94710072 -68.14893 0
1952 -34.07448 -34.07448 0 33.127349 0.94710072 -68.14893 0
1953 -34.07448 -34.07448 0 33.127349 0.94710072 -68.14893 0
1954 -34.07448 -34.07448 0 33.127349 0.94710071 -68.14893 0
1955 -34.07448 -34.07448 0 33.127349 0.94710071 -68.148929 0
1956 -34.07448 -34.07448 0 33.127349 0.94710071 -68.148929 0
1957 -34.07448 -34.07448 0 33.127349 0.94710071 -68.148929 0
1958 -34.07448 -34.07448 0 33.127349 0.9471007 -68.148929 0
1959 -34.07448 -34.07448 0 33.127349 0.9471007 -68.148929 0
1960 -34.07448 -34.07448 0 33.127349 0.9471007 -68.148929 0
1961 -34.07448 -34.07448 0 33.127349 0.9471007 -68.148929 0
1962 -34.07448 -34.07448 0 33.127349 0.94710069 -68.148929 0
1963 -34.07448 -34.07448 0 33.127349 0.94710069 -68.148929 0
1964 -34.07448 -34.07448 0 33.127349 0.94710069 -68.148929 0
1965 -34.07448 -34.07448 0 33.127349 0.94710069 -68.148929 0
1966 -34.07448 -34.07448 0 33.127349 0.94710069 -68.148929 0
1967 -34.07448 -34.07448 0 33.127349 0.94710069 -68.148929 0
1968 -34.07448 -34.07448 0 33.127349 0.94710068 -68.148929 0
1969 -34.07448 -34.07448 0 33.127349 0.94710068 -68.148929 0
1970 -34.07448 -34.07448 0 33.127349 0.94710068 -68.148929 0
1971 -34.07448 -34.07448 0 33.127349 0.94710068 -68.148929 0
1972 -34.07448 -34.07448 0 33.127349 0.94710068 -68.148929 0
1973 -34.07448 -34.07448 0 33.127349 0.94710068 -68.148929 0
1974 -34.07448 -34.07448 0 33.127349 0.94710067 -68.148929 0
1975 -34.07448 -34.07448 0 33.127349 0.94710067 -68.148929 0
1976 -34.07448 -34.07448 0 33.127349 0.94710067 -68.148929 0
1977 -34.07448 -34.07448 0 33.127349 0.94710067 -68.148929 0
1978 -34.07448 -34.07448 0 33.127349 0.94710067 -68.148929 0
1979 -34.07448 -34.07448 0 33.127349 0.94710066 -68.148929 0
1980 -34.07448 -34.07448 0 33.127349 0.94710066 -68.148929 0
1981 -34.07448 -34.07448 0 33.127349 0.94710066 -68.148929 0
1982 -34.07448 -34.07448 0 33.127349 0.94710066 -68.148929 0
1983 -34.07448 -34.07448 0 33.127349 0.94710066 -68.148929 0
1984 -34.07448 -34.07448 0 33.127349 0.94710065 -68.148929 0
1985 -34.07448 -34.07448 0 33.127349 0.94710065 -68.148929 0
1986 -34.07448 -34.07448 0 33.127349 0.94710065 -68.148929 0
1987 -34.07448 -34.07448 0 33.127349 0.94710065 -68.148929 0
1988 -34.07448 -34.07448 0 33.127349 0.94710065 -68.148929 0
1989 -34.07448 -34.07448 0 33.127349 0.94710065 -68.148929 0
1990 -34.07448 -34.07448 0 33.127349 0.94710064 -68.148929 0
1991 -34.07448 -34.07448 0 33.127349 0.94710064 -68.148929 0
1992 -34.07448 -34.07448 0 33.127349 0.94710064 -68.148929 0
1993 -34.07448 -34.07448 0 33.127349 0.94710064 -68.148929 0
1994 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0
1995 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0
1996 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0
1997 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0
1998 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0
1999 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0
2000 -34.07448 -34.07448 0 33.127349 0.94710062 -68.148929 0
Loop time of 0.0363811 on 4 procs for 2000 steps with 15 atoms
94.3% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-27.3140820331249 -34.0744796900716 -34.0744796895726
Force two-norm initial, final = 10.728716 0.00075759801
Force max component initial, final = 6.1727999 0.00051554079
Final line search alpha, max atom move = 1 0.00051554079
Iterations, force evaluations = 2000 3946
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0035511 | 0.0066605 | 0.009432 | 2.6 | 18.31
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0075843 | 0.010873 | 0.013988 | 2.3 | 29.89
Output | 0.0093178 | 0.010015 | 0.011809 | 1.0 | 27.53
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.008833 | | | 24.28
Nlocal: 3.75 ave 6 max 3 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 11.25 ave 12 max 9 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 26.25 ave 39 max 12 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 105
Ave neighs/atom = 7
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00