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lammps/examples/latte/log.19Sep17.latte.water.min.g++.1
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LAMMPS (1 Sep 2017)
# simple water model with LATTE
units metal
atom_style full
atom_modify sort 0 0.0 # turn off sorting of the coordinates
read_data data.water
orthogonal box = (0 0 0) to (6.267 6.267 6.267)
1 by 1 by 1 MPI processor grid
reading atoms ...
24 atoms
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
# replicate system if requested
variable x index 1
variable y index 1
variable z index 1
variable nrep equal v_x*v_y*v_z
if "${nrep} > 1" then "replicate $x $y $z"
# initialize system
velocity all create 0.0 87287 loop geom
pair_style zero 1.0
pair_coeff * *
neighbor 1.0 bin
neigh_modify every 1 delay 0 check yes
timestep 0.00025
fix 1 all nve
fix 2 all latte NULL
fix_modify 2 energy yes
thermo_style custom step temp pe etotal
# minimization
thermo 1
min_style fire
minimize 1.0e-9 1.0e-9 1000 1000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2
ghost atom cutoff = 2
binsize = 1, bins = 7 7 7
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes
Step Temp PotEng TotEng
0 0 -104.95614 -104.95614
1 1.5201687 -104.95614 -104.95162
2 6.808687 -104.96609 -104.94585
3 17.096723 -104.98663 -104.9358
4 33.629788 -105.01804 -104.91806
5 57.516859 -105.06035 -104.88935
6 89.635927 -105.11328 -104.8468
7 133.00392 -105.18246 -104.78704
8 189.48221 -105.27034 -104.70701
9 261.04605 -105.37899 -104.6029
10 349.44219 -105.50971 -104.47083
11 455.87927 -105.66241 -104.30709
12 580.58686 -105.8348 -104.10872
13 722.21599 -106.02157 -103.87443
14 877.0209 -106.21372 -103.60635
15 1037.5706 -106.3988 -103.31412
16 1190.0576 -106.56282 -103.0248
17 1308.737 -106.69593 -102.80507
18 1356.6462 -106.80052 -102.76723
19 1324.2012 -106.89597 -102.95914
20 1253.6752 -107.00898 -103.28182
21 1189.7219 -107.15076 -103.61374
22 1145.1972 -107.29296 -103.88831
23 1097.3801 -107.37395 -104.11146
24 1010.5781 -107.35683 -104.3524
25 2.7642487 -107.35683 -107.34861
26 12.06607 -107.37413 -107.33826
27 29.389846 -107.4078 -107.32042
28 55.737552 -107.45419 -107.28848
29 91.202574 -107.50779 -107.23664
30 134.63588 -107.56184 -107.16157
31 185.21604 -107.61416 -107.06352
32 235.87146 -107.65808 -106.95684
33 274.09495 -107.69189 -106.87701
34 293.31507 -107.72594 -106.85392
35 307.77093 -107.78314 -106.86814
36 339.57996 -107.88534 -106.87578
37 400.85391 -108.02136 -106.82963
38 484.65052 -108.12706 -106.6862
39 528.0129 -108.15301 -106.58324
40 2.4043703 -108.15301 -108.14586
41 10.447148 -108.16781 -108.13675
42 25.012648 -108.19542 -108.12106
43 46.1164 -108.23028 -108.09318
44 72.599193 -108.26441 -108.04857
45 101.66532 -108.28995 -107.9877
46 127.53127 -108.30326 -107.92411
47 137.26619 -108.3044 -107.89631
48 133.7112 -108.30622 -107.9087
49 136.36908 -108.33282 -107.9274
50 162.13426 -108.40551 -107.92349
51 217.8747 -108.50923 -107.86149
52 296.92621 -108.57482 -107.69206
53 335.06365 -108.56171 -107.56557
54 3.2295141 -108.56171 -108.55211
55 13.909877 -108.58127 -108.53992
56 32.803473 -108.61675 -108.51922
57 59.175985 -108.65851 -108.48258
58 90.493713 -108.69322 -108.42419
59 121.1211 -108.70878 -108.34869
60 134.03149 -108.70118 -108.30271
61 0.45680704 -108.70118 -108.69982
62 1.9220639 -108.70396 -108.69824
63 4.5573866 -108.70936 -108.69581
64 8.5126491 -108.71694 -108.69163
65 13.901778 -108.72605 -108.68472
66 20.795969 -108.73593 -108.6741
67 29.608718 -108.7468 -108.65877
68 40.203648 -108.75805 -108.63853
69 52.042332 -108.76919 -108.61447
70 64.159014 -108.78034 -108.5896
71 75.771577 -108.79236 -108.56709
72 86.942891 -108.8071 -108.54862
73 98.679499 -108.82686 -108.53348
74 112.70258 -108.85388 -108.51882
75 131.01392 -108.88888 -108.49938
76 155.01269 -108.92941 -108.46856
77 183.59183 -108.96971 -108.4239
78 208.14268 -109.00548 -108.38667
79 221.74997 -109.04482 -108.38557
80 240.49926 -109.10766 -108.39266
81 282.15521 -109.19299 -108.35415
82 343.75437 -109.24572 -108.22375
83 362.9105 -109.2425 -108.16357
84 403.79102 -109.29324 -108.09277
85 533.47235 -109.45377 -107.86776
86 620.34731 -109.14983 -107.30554
87 64.320652 -109.14983 -108.9586
88 270.57464 -109.45885 -108.65444
89 492.20963 -109.61818 -108.15485
90 0.60467192 -109.61818 -109.61639
91 2.6144224 -109.62188 -109.61411
92 6.2234632 -109.62872 -109.61022
93 11.397514 -109.63722 -109.60333
94 17.80749 -109.64529 -109.59235
95 24.69956 -109.65096 -109.57753
96 30.405841 -109.65342 -109.56302
97 32.007417 -109.65294 -109.55778
98 0.14532348 -109.65294 -109.65251
99 0.61550004 -109.65383 -109.652
100 1.4691163 -109.65556 -109.65119
101 2.7597829 -109.65799 -109.64979
102 4.5248313 -109.66092 -109.64747
103 6.7796415 -109.66409 -109.64393
104 9.6384283 -109.66756 -109.6389
105 13.025477 -109.67112 -109.63239
106 16.72282 -109.6746 -109.62488
107 20.380897 -109.67803 -109.61744
108 23.765982 -109.68173 -109.61108
109 26.990792 -109.68632 -109.60607
110 30.500628 -109.69267 -109.602
111 34.955593 -109.70154 -109.59762
112 41.059474 -109.71314 -109.59107
113 49.239692 -109.72643 -109.58004
114 58.88016 -109.73932 -109.56427
115 66.55829 -109.75073 -109.55285
116 71.13871 -109.7644 -109.55291
117 78.727695 -109.78737 -109.55332
118 94.495003 -109.81741 -109.53648
119 114.50742 -109.83433 -109.4939
120 120.62379 -109.83749 -109.47888
121 142.59007 -109.87061 -109.44669
122 195.72194 -109.9242 -109.34232
123 207.84133 -109.75345 -109.13554
124 35.157191 -109.75345 -109.64893
125 147.98442 -109.91974 -109.47978
126 264.7384 -109.98589 -109.19883
127 0.47051461 -109.98589 -109.98449
128 2.015355 -109.98873 -109.98274
129 4.7258223 -109.99385 -109.9798
130 8.4742975 -109.99986 -109.97467
131 12.881215 -110.00486 -109.96657
132 17.120211 -110.00727 -109.95638
133 18.853219 -110.00671 -109.95066
134 0.049315826 -110.00671 -110.00657
135 0.21016075 -110.00702 -110.00639
136 0.50628438 -110.00762 -110.00611
137 0.96149821 -110.00847 -110.00561
138 1.5944825 -110.00953 -110.00479
139 2.4154448 -110.01072 -110.00354
140 3.4732679 -110.01209 -110.00176
141 4.7568004 -110.01357 -109.99942
142 6.2155655 -110.01509 -109.99661
143 7.7429964 -110.01663 -109.99361
144 9.2255652 -110.01827 -109.99084
145 10.654118 -110.02019 -109.98852
146 12.1764 -110.02273 -109.98653
147 14.061879 -110.02625 -109.98445
148 16.636125 -110.03101 -109.98155
149 20.183789 -110.03683 -109.97683
150 24.749482 -110.04313 -109.96955
151 29.465936 -110.04917 -109.96157
152 32.835843 -110.05564 -109.95802
153 36.307815 -110.06511 -109.95717
154 42.640377 -110.07913 -109.95236
155 53.335987 -110.09229 -109.93372
156 59.52499 -110.09859 -109.92162
157 64.805012 -110.1105 -109.91783
158 84.05518 -110.14398 -109.89409
159 108.56754 -110.13288 -109.81011
160 4.1106505 -110.13288 -110.12066
161 17.351424 -110.15432 -110.10274
162 34.434168 -110.1739 -110.07153
163 38.293556 -110.15649 -110.04264
164 0.56281645 -110.15649 -110.15481
165 2.3904042 -110.15985 -110.15274
166 5.5501762 -110.16586 -110.14936
167 9.8340496 -110.17282 -110.14358
168 14.736744 -110.1784 -110.13459
169 19.307459 -110.18061 -110.12321
170 0.0065628716 -110.18061 -110.18059
171 0.028903477 -110.18065 -110.18056
172 0.07206358 -110.18073 -110.18052
173 0.14167704 -110.18087 -110.18044
174 0.2432297 -110.18104 -110.18032
175 0.38157525 -110.18126 -110.18013
176 0.57077598 -110.18155 -110.17985
177 0.82062274 -110.18192 -110.17948
178 1.1425778 -110.18239 -110.17899
179 1.5491674 -110.18297 -110.17837
180 2.0542078 -110.1837 -110.17759
181 2.6736416 -110.18455 -110.17661
182 3.4275312 -110.18565 -110.17546
183 4.3437566 -110.18697 -110.17406
184 5.4629592 -110.18863 -110.17239
185 6.8429151 -110.19074 -110.17039
186 8.558499 -110.19334 -110.1679
187 10.692141 -110.19653 -110.16474
188 13.310329 -110.20037 -110.1608
189 16.442058 -110.20502 -110.15614
190 20.134782 -110.21071 -110.15085
191 24.609014 -110.21761 -110.14445
192 30.257672 -110.22595 -110.13599
193 37.14715 -110.23562 -110.12518
194 44.381882 -110.2469 -110.11496
195 52.302288 -110.26099 -110.1055
196 63.063861 -110.27647 -110.08898
197 70.430937 -110.29106 -110.08167
198 78.953909 -110.3136 -110.07887
199 97.133765 -110.3244 -110.03563
200 2.3397267 -110.3244 -110.31745
201 9.9507947 -110.3357 -110.30612
202 18.252321 -110.33895 -110.28468
203 0.11908387 -110.33895 -110.33859
204 0.50535824 -110.33965 -110.33815
205 1.1576304 -110.34086 -110.33742
206 2.004619 -110.34215 -110.33619
207 2.8994964 -110.34306 -110.33444
208 3.5526113 -110.34348 -110.33292
209 3.9282379 -110.34372 -110.33205
210 4.3544709 -110.34438 -110.33143
211 5.2437118 -110.34617 -110.33058
212 6.9571269 -110.34945 -110.32876
213 9.5965365 -110.35329 -110.32476
214 12.473823 -110.35524 -110.31816
215 12.392386 -110.35514 -110.3183
216 13.141518 -110.35781 -110.31874
217 18.385711 -110.36822 -110.31356
218 26.967993 -110.37299 -110.29282
219 0.27744298 -110.37299 -110.37217
220 1.1872367 -110.37457 -110.37104
221 2.6133584 -110.37688 -110.36911
222 4.1221053 -110.3782 -110.36594
223 4.6040177 -110.37758 -110.36389
224 0.038524702 -110.37758 -110.37747
225 0.16360485 -110.37782 -110.37733
226 0.38846835 -110.37826 -110.37711
227 0.72006206 -110.37887 -110.37673
228 1.15539 -110.37954 -110.37611
229 1.6790598 -110.3802 -110.3752
230 2.2798399 -110.38081 -110.37403
231 2.8672337 -110.38134 -110.37282
232 3.3478905 -110.38182 -110.37187
233 3.7553338 -110.38241 -110.37124
234 4.2370426 -110.38334 -110.37074
235 4.9776058 -110.38485 -110.37005
236 6.1525909 -110.38704 -110.36874
237 7.8624459 -110.38958 -110.36621
238 9.9211391 -110.39179 -110.3623
239 11.098374 -110.39351 -110.36052
240 11.835907 -110.39611 -110.36092
241 13.879769 -110.40138 -110.36012
242 18.005229 -110.40769 -110.35416
243 22.038485 -110.40864 -110.34312
244 0.33152568 -110.40864 -110.40766
245 1.4129442 -110.41053 -110.40633
246 3.1138224 -110.41334 -110.40408
247 4.9440082 -110.41504 -110.40035
248 5.6140158 -110.41433 -110.39764
249 0.032328434 -110.41433 -110.41423
250 0.13741849 -110.41453 -110.41412
251 0.32731465 -110.4149 -110.41393
252 0.60968042 -110.41542 -110.41361
253 0.98438724 -110.41601 -110.41308
254 1.4414324 -110.4166 -110.41231
255 1.9783767 -110.41717 -110.41129
256 2.5269237 -110.41767 -110.41016
257 2.9864493 -110.4181 -110.40922
258 3.3404751 -110.41856 -110.40863
259 3.7000476 -110.41924 -110.40824
260 4.2283185 -110.42036 -110.40779
261 5.0929444 -110.42209 -110.40695
262 6.4211772 -110.4243 -110.40521
263 8.2088401 -110.42647 -110.40207
264 9.7475518 -110.42811 -110.39913
265 10.398229 -110.42987 -110.39896
266 11.593843 -110.43342 -110.39895
267 14.481156 -110.43927 -110.39622
268 19.109019 -110.44284 -110.38603
269 0.10999952 -110.44284 -110.44251
270 0.47243724 -110.44349 -110.44208
271 1.0736256 -110.44454 -110.44135
272 1.807867 -110.44548 -110.4401
273 2.4452359 -110.44599 -110.43872
274 2.6625254 -110.44599 -110.43808
275 2.785323 -110.44615 -110.43787
276 3.302696 -110.44719 -110.43737
277 4.6100787 -110.44981 -110.43611
278 6.8021878 -110.45302 -110.4328
279 9.1774593 -110.45428 -110.427
280 0.06090137 -110.45428 -110.4541
281 0.26196159 -110.45465 -110.45387
282 0.61371568 -110.4553 -110.45348
283 1.0959743 -110.45606 -110.4528
284 1.6532799 -110.45669 -110.45177
285 2.1625988 -110.45709 -110.45066
286 2.492327 -110.45735 -110.44994
287 2.7144098 -110.45775 -110.44968
288 3.097138 -110.45866 -110.44946
289 3.9134697 -110.46038 -110.44875
290 5.3413962 -110.46285 -110.44697
291 7.3225065 -110.46502 -110.44325
292 8.5167013 -110.466 -110.44068
293 9.0887705 -110.46724 -110.44022
294 11.341897 -110.472 -110.43828
295 16.144881 -110.47893 -110.43093
296 20.323071 -110.47596 -110.41554
297 0.62480115 -110.47596 -110.4741
298 2.6374357 -110.47942 -110.47158
299 5.6021367 -110.484 -110.46734
300 8.2032986 -110.48519 -110.4608
301 0.015187497 -110.48519 -110.48514
302 0.066019062 -110.48528 -110.48509
303 0.16066379 -110.48547 -110.48499
304 0.30540054 -110.48573 -110.48482
305 0.50262503 -110.48603 -110.48454
306 0.7493026 -110.48636 -110.48414
307 1.0487089 -110.48672 -110.4836
308 1.3812875 -110.4871 -110.483
309 1.7239596 -110.48754 -110.48241
310 2.0783529 -110.48807 -110.48189
311 2.4965626 -110.48882 -110.4814
312 3.0728969 -110.4899 -110.48076
313 3.9147407 -110.49136 -110.47972
314 5.0989332 -110.49314 -110.47799
315 6.5265502 -110.49493 -110.47553
316 7.8355869 -110.49689 -110.47359
317 9.2485993 -110.4996 -110.47211
318 11.39912 -110.50353 -110.46964
319 14.616181 -110.50755 -110.46409
320 16.629185 -110.51002 -110.46058
321 17.915541 -110.51459 -110.46133
322 23.33314 -110.52495 -110.45558
323 30.701654 -110.5184 -110.42712
324 1.7024233 -110.5184 -110.51334
325 7.2172864 -110.52715 -110.5057
326 14.136271 -110.53408 -110.49206
327 0.0091732469 -110.53408 -110.53406
328 0.040486998 -110.53414 -110.53402
329 0.10076896 -110.53426 -110.53396
330 0.19723065 -110.53444 -110.53385
331 0.33648313 -110.53468 -110.53368
332 0.52395589 -110.53498 -110.53342
333 0.77740543 -110.53536 -110.53305
334 1.1094345 -110.53587 -110.53257
335 1.5378094 -110.53652 -110.53195
336 2.0877795 -110.53736 -110.53115
337 2.7946127 -110.53844 -110.53013
338 3.7019787 -110.53981 -110.5288
339 4.8522999 -110.54151 -110.52708
340 6.2758334 -110.54361 -110.52495
341 8.0206889 -110.54622 -110.52237
342 10.220372 -110.54951 -110.51912
343 13.023126 -110.55347 -110.51476
344 16.254162 -110.55805 -110.50973
345 19.635435 -110.56384 -110.50546
346 23.722197 -110.57066 -110.50014
347 27.359038 -110.57746 -110.49612
348 31.450587 -110.586 -110.4925
349 39.563961 -110.59108 -110.47346
350 1.4539052 -110.59108 -110.58676
351 6.1846365 -110.59786 -110.57947
352 10.912663 -110.59773 -110.56528
353 0.1418159 -110.59773 -110.5973
354 0.59634761 -110.59854 -110.59677
355 1.3265134 -110.59986 -110.59592
356 2.1737891 -110.601 -110.59454
357 2.8137884 -110.60134 -110.59298
358 0.0047385569 -110.60134 -110.60133
359 0.020794419 -110.60137 -110.60131
360 0.0514233 -110.60143 -110.60128
361 0.099863846 -110.60152 -110.60122
362 0.16870681 -110.60164 -110.60113
363 0.2594644 -110.60177 -110.601
364 0.37826008 -110.60194 -110.60081
365 0.5261316 -110.60214 -110.60057
366 0.70257336 -110.60237 -110.60028
367 0.90552875 -110.60265 -110.59996
368 1.1347907 -110.60298 -110.5996
369 1.3992667 -110.60339 -110.59923
370 1.7240145 -110.60394 -110.59881
371 2.1509141 -110.60466 -110.59826
372 2.7309435 -110.60558 -110.59746
373 3.5037713 -110.60669 -110.59627
374 4.4459813 -110.60796 -110.59474
375 5.4735635 -110.60946 -110.59318
376 6.6518712 -110.61139 -110.59162
377 8.208323 -110.61399 -110.58958
378 10.282841 -110.61685 -110.58628
379 12.01759 -110.61953 -110.5838
380 13.28516 -110.62337 -110.58387
381 15.889958 -110.62877 -110.58153
382 19.287881 -110.63021 -110.57287
383 0.46379478 -110.63021 -110.62883
384 1.9752244 -110.63267 -110.62679
385 3.9828624 -110.63496 -110.62312
386 4.7747037 -110.63317 -110.61897
387 0.071622328 -110.63317 -110.63296
388 0.30183499 -110.63359 -110.6327
389 0.69584184 -110.63436 -110.63229
390 1.2247432 -110.63525 -110.63161
391 1.8211576 -110.63599 -110.63057
392 2.3459167 -110.63635 -110.62937
393 2.4938393 -110.63632 -110.62891
394 0.0051669703 -110.63632 -110.63631
395 0.022381418 -110.63635 -110.63629
396 0.054808687 -110.63642 -110.63625
397 0.10567163 -110.63651 -110.6362
398 0.17755237 -110.63663 -110.6361
399 0.2719078 -110.63677 -110.63596
400 0.3946985 -110.63694 -110.63576
401 0.5457279 -110.63712 -110.6355
402 0.72129327 -110.63732 -110.63518
403 0.91127426 -110.63753 -110.63482
404 1.0989282 -110.63777 -110.6345
405 1.2714413 -110.63801 -110.63423
406 1.4388042 -110.6383 -110.63402
407 1.6387845 -110.63871 -110.63384
408 1.9260356 -110.63929 -110.63357
409 2.3588163 -110.64007 -110.63306
410 2.9831433 -110.641 -110.63213
411 3.7734773 -110.64198 -110.63076
412 4.5274242 -110.64299 -110.62953
413 5.2410718 -110.64427 -110.62869
414 6.2162991 -110.64617 -110.62769
415 7.7084244 -110.64852 -110.6256
416 9.5194461 -110.65032 -110.62202
417 9.8838935 -110.65176 -110.62237
418 11.184639 -110.65572 -110.62246
419 14.684588 -110.66029 -110.61664
420 0.068550589 -110.66029 -110.66009
421 0.29539378 -110.66068 -110.6598
422 0.64213101 -110.66121 -110.6593
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862 1.8191437 -110.81775 -110.81234
863 2.4763431 -110.81845 -110.81108
864 0.019522922 -110.81845 -110.81839
865 0.083534968 -110.81855 -110.81831
866 0.17658176 -110.81868 -110.81816
867 0.25086304 -110.8187 -110.81796
868 0.0020692281 -110.8187 -110.8187
869 0.008892742 -110.81871 -110.81869
870 0.02126317 -110.81874 -110.81868
871 0.039551971 -110.81877 -110.81865
872 0.063523354 -110.81881 -110.81862
873 0.092069148 -110.81884 -110.81857
874 0.12422275 -110.81888 -110.81851
875 0.15678229 -110.81891 -110.81845
876 0.1897484 -110.81896 -110.8184
877 0.22880568 -110.81903 -110.81835
878 0.28364562 -110.81913 -110.81829
879 0.36437628 -110.81927 -110.81819
880 0.47622842 -110.81943 -110.81801
881 0.59891528 -110.81958 -110.8178
882 0.68796001 -110.81975 -110.8177
883 0.80196387 -110.82001 -110.81763
884 1.018798 -110.82041 -110.81738
885 1.3517201 -110.82072 -110.8167
886 1.4560427 -110.82082 -110.81649
887 1.7143216 -110.82136 -110.81627
888 2.5127452 -110.8224 -110.81493
889 2.5168034 -110.82033 -110.81285
890 0.36423425 -110.82033 -110.81924
891 1.5380215 -110.82215 -110.81758
892 2.9123673 -110.82324 -110.81458
893 0.0029939901 -110.82324 -110.82323
894 0.012964825 -110.82326 -110.82322
895 0.030842365 -110.82329 -110.8232
896 0.056405174 -110.82333 -110.82317
897 0.087996299 -110.82337 -110.82311
898 0.12177464 -110.82341 -110.82305
899 0.15294877 -110.82344 -110.82299
900 0.17842635 -110.82347 -110.82294
901 0.20658535 -110.82353 -110.82292
902 0.25249368 -110.82363 -110.82288
903 0.33058934 -110.82378 -110.82279
904 0.44778312 -110.82394 -110.82261
905 0.57538465 -110.82408 -110.82237
906 0.6515268 -110.82421 -110.82227
907 0.76899373 -110.82455 -110.82226
908 1.0181963 -110.82499 -110.82197
909 1.378224 -110.82527 -110.82117
910 0.012382271 -110.82527 -110.82523
911 0.052598737 -110.82534 -110.82519
912 0.11586828 -110.82545 -110.8251
913 0.18457639 -110.82552 -110.82497
914 0.22010856 -110.82552 -110.82487
915 0.0014774258 -110.82552 -110.82552
916 0.0063635731 -110.82553 -110.82551
917 0.015366771 -110.82555 -110.8255
918 0.029022874 -110.82557 -110.82549
919 0.047508933 -110.8256 -110.82546
920 0.070496041 -110.82563 -110.82542
921 0.098127642 -110.82566 -110.82537
922 0.12791245 -110.8257 -110.82531
923 0.15619064 -110.82573 -110.82526
924 0.18176039 -110.82576 -110.82522
925 0.20938862 -110.82582 -110.82519
926 0.24820986 -110.8259 -110.82516
927 0.30847928 -110.82601 -110.82509
928 0.39848549 -110.82615 -110.82497
929 0.51626669 -110.82629 -110.82476
930 0.62177336 -110.82642 -110.82458
931 0.71424245 -110.82661 -110.82448
932 0.85871536 -110.8269 -110.82435
933 1.1006597 -110.82727 -110.824
934 1.3779084 -110.82749 -110.82339
935 1.4083037 -110.82764 -110.82345
936 1.7251782 -110.82838 -110.82325
937 2.4472442 -110.82892 -110.82165
938 0.032528006 -110.82892 -110.82883
939 0.13868599 -110.8291 -110.82869
940 0.28502305 -110.82928 -110.82844
941 0.36987694 -110.82922 -110.82812
942 0.0042549281 -110.82922 -110.82921
943 0.018072548 -110.82925 -110.82919
944 0.042299212 -110.8293 -110.82917
945 0.076267724 -110.82935 -110.82913
946 0.11754279 -110.82941 -110.82906
947 0.16093595 -110.82945 -110.82897
948 0.19713893 -110.82948 -110.82889
949 0.21767407 -110.82949 -110.82885
950 0.23377454 -110.82955 -110.82886
951 0.26344277 -110.82962 -110.82884
952 0.3236109 -110.82975 -110.82879
953 0.42561037 -110.82993 -110.82866
954 0.56639542 -110.83009 -110.82841
955 0.65813507 -110.83017 -110.82821
956 0.6691588 -110.83024 -110.82825
957 0.77813492 -110.83053 -110.82822
958 1.0745975 -110.83104 -110.82785
959 1.4715607 -110.83108 -110.82671
960 0.023661314 -110.83108 -110.83101
961 0.10069182 -110.83122 -110.83092
962 0.22052026 -110.83141 -110.83076
963 0.3454687 -110.83152 -110.83049
964 0.36840447 -110.83145 -110.83035
965 0.0026819278 -110.83145 -110.83144
966 0.0113667 -110.83146 -110.83143
967 0.026938478 -110.8315 -110.83142
968 0.049824865 -110.83154 -110.83139
969 0.079709944 -110.83158 -110.83135
970 0.11535288 -110.83163 -110.83129
971 0.15564115 -110.83167 -110.83121
972 0.19282311 -110.8317 -110.83113
973 0.21733101 -110.83172 -110.83108
974 0.23226817 -110.83175 -110.83106
975 0.2506313 -110.83179 -110.83105
976 0.28619255 -110.83188 -110.83102
977 0.35107929 -110.83201 -110.83096
978 0.45255419 -110.83217 -110.83082
979 0.5840993 -110.83231 -110.83057
980 0.65876224 -110.8324 -110.83044
981 0.68761299 -110.83251 -110.83047
982 0.79744046 -110.83281 -110.83043
983 1.0491262 -110.83324 -110.83012
984 1.385715 -110.83332 -110.8292
985 0.015687293 -110.83332 -110.83327
986 0.066817294 -110.83341 -110.83321
987 0.14848719 -110.83355 -110.83311
988 0.24010393 -110.83365 -110.83293
989 0.29198663 -110.83367 -110.8328
990 0.0012888046 -110.83367 -110.83367
991 0.005505215 -110.83368 -110.83366
992 0.0132254 -110.8337 -110.83366
993 0.024930309 -110.83372 -110.83364
994 0.04086177 -110.83374 -110.83362
995 0.060915784 -110.83374 -110.83356
996 0.085591505 -110.83377 -110.83351
997 0.113319 -110.8338 -110.83346
998 0.14138355 -110.83383 -110.83341
999 0.16803177 -110.83387 -110.83337
1000 0.19558981 -110.83392 -110.83334
Loop time of 67.1723 on 1 procs for 1000 steps with 24 atoms
881.6% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-104.95614332 -110.833873245 -110.833918128
Force two-norm initial, final = 19.119 0.137146
Force max component initial, final = 11.7759 0.0662489
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1000 1000
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00
Bond | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00
Neigh | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00
Comm | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.00
Output | 0.0079987 | 0.0079987 | 0.0079987 | 0.0 | 0.01
Modify | 67.156 | 67.156 | 67.156 | 0.0 | 99.98
Other | | 0.006447 | | | 0.01
Nlocal: 24 ave 24 max 24 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 25 ave 25 max 25 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 25
Ave neighs/atom = 1.04167
Ave special neighs/atom = 0
Neighbor list builds = 3
Dangerous builds = 0
Total wall time: 0:01:07
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