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using 8 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
Reading data file ...
orthogonal box = (-20 -20 -20) to (20 20 20)
1 by 1 by 1 MPI processor grid
reading atoms ...
1150 atoms
reading velocities ...
1150 velocities
read_data CPU = 0.014 seconds
1000 atoms in group grp_t1
150 atoms in group grp_t2
165 atoms in group grp_in
985 atoms in group grp_out
38 atoms in group grp_t1_in
23 atoms in group grp_t2_out
Deleted 38 atoms, new total = 1112
Deleted 23 atoms, new total = 1089
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
The log file lists these citations in BibTeX format.
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.3
ghost atom cutoff = 4.3
binsize = 2.15, bins = 19 19 19
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) pair lj/cut/omp, perpetual
attributes: half, newton on, omp
pair build: half/bin/newton/atomonly/omp
stencil: half/bin/3d
bin: standard
(2) compute coord/atom, occasional
attributes: full, newton on, omp
pair build: full/bin/atomonly/omp
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : lj
Current step : 0
Time step : 0.005
Per MPI rank memory allocation (min/avg/max) = 12.62 | 12.62 | 12.62 Mbytes
Step Temp PotEng KinEng TotEng Press v_n1_in v_n2_in c_sumcoor12
0 1 -1.2629817 1.4986226 0.23564084 0.016734576 0 127 0.048856549
1000 0.98785386 -0.37111145 1.4804201 1.1093087 0.017776087 13 124 0.011434511
2000 1.0219184 -0.29855008 1.53147 1.2329199 0.017374604 24 122 0.012474012
3000 1.0096687 -0.25706342 1.5131123 1.2560489 0.017314512 24 123 0.0093555094
4000 1.0045074 -0.23878354 1.5053775 1.2665939 0.016660418 32 119 0.0072765073
5000 1.0050422 -0.2297211 1.5061789 1.2764578 0.016840845 34 117 0.016632017
6000 1.0407312 -0.22235732 1.5596633 1.3373059 0.01758711 40 118 0.016632017
7000 1.0118899 -0.20858035 1.5164411 1.3078607 0.017903822 40 114 0.01039501
8000 0.99082108 -0.19192616 1.4848669 1.2929407 0.017350131 48 114 0.013513514
9000 0.97518057 -0.18996447 1.4614276 1.2714632 0.016252631 44 113 0.0093555094
10000 0.99974203 -0.20393946 1.498236 1.2942965 0.016955103 48 111 0.016632017
11000 0.98473067 -0.19293834 1.4757396 1.2828013 0.016481113 52 111 0.015592516
12000 1.0237423 -0.19979596 1.5342033 1.3344073 0.01735742 54 109 0.017671518
13000 0.99477086 -0.21924035 1.4907861 1.2715457 0.015965395 65 108 0.013513514
14000 0.95367635 -0.20188242 1.4292009 1.2273185 0.014908525 60 108 0.021829522
15000 0.98638964 -0.21116614 1.4782258 1.2670596 0.015984479 68 107 0.01975052
16000 0.97976041 -0.20288888 1.4682911 1.2654022 0.016107818 75 106 0.017671518
17000 1.0184111 -0.20743761 1.5262139 1.3187763 0.016724201 78 104 0.017671518
18000 0.95456404 -0.20285674 1.4305312 1.2276745 0.016027975 79 104 0.021829522
19000 1.0012321 -0.20885819 1.5004691 1.2916109 0.016740426 69 104 0.01975052
20000 0.95752204 -0.21342732 1.4349642 1.2215368 0.015586057 73 105 0.017671518
21000 0.9927733 -0.21455556 1.4877925 1.2732369 0.016524088 73 102 0.020790021
22000 1.0130275 -0.21198704 1.518146 1.3061589 0.016530826 71 104 0.028066528
23000 1.0023505 -0.19992256 1.5021452 1.3022226 0.016330585 83 106 0.013513514
24000 1.006692 -0.20369623 1.5086514 1.3049552 0.016356069 87 104 0.016632017
25000 1.0039199 -0.21000095 1.5044971 1.2944961 0.016491444 83 104 0.024948025
26000 1.008716 -0.21815557 1.5116847 1.2935291 0.016004733 89 103 0.03014553
27000 1.0406155 -0.20272289 1.5594898 1.3567669 0.016675422 87 103 0.01975052
28000 0.97873639 -0.20865917 1.4667565 1.2580973 0.016614843 92 102 0.027027027
29000 0.98529367 -0.21566147 1.4765834 1.2609219 0.016902809 82 104 0.023908524
30000 0.99142462 -0.21767695 1.4857713 1.2680944 0.015903483 89 102 0.028066528
31000 1.0146416 -0.21298422 1.5205649 1.3075807 0.016673649 90 104 0.033264033
32000 1.0215288 -0.20662935 1.5308861 1.3242568 0.016673816 92 102 0.029106029
33000 1.0418449 -0.20163928 1.5613323 1.359693 0.017328595 85 104 0.032224532
34000 0.97762109 -0.21042371 1.465085 1.2546613 0.015110741 97 102 0.025987526
35000 0.98985405 -0.21791397 1.4834176 1.2655037 0.016067104 96 101 0.033264033
36000 1.0263284 -0.21707961 1.538079 1.3209994 0.016556226 98 102 0.023908524
37000 0.97889334 -0.20289229 1.4669917 1.2640994 0.016228216 103 103 0.023908524
38000 1.0121533 -0.21248483 1.5168358 1.304351 0.016909396 103 106 0.029106029
39000 1.0227958 -0.21487893 1.5327848 1.3179059 0.016652122 101 101 0.023908524
40000 0.98730505 -0.22452034 1.4795976 1.2550773 0.015974725 105 103 0.035343035
41000 1.0074344 -0.20315333 1.5097639 1.3066106 0.016591571 106 102 0.016632017
42000 1.0265761 -0.19201379 1.5384502 1.3464364 0.018041762 112 100 0.025987526
43000 0.97220553 -0.18560065 1.4569692 1.2713685 0.016617971 109 100 0.029106029
44000 1.0350663 -0.20476148 1.5511737 1.3464122 0.017009492 109 99 0.023908524
45000 1.0473615 -0.20507598 1.5695996 1.3645236 0.017835342 110 100 0.024948025
46000 0.98250614 -0.19460238 1.4724059 1.2778035 0.016411592 108 102 0.033264033
47000 1.034438 -0.21640596 1.5502321 1.3338262 0.016371523 108 100 0.031185031
48000 0.98329043 -0.21460651 1.4735812 1.2589747 0.015987265 118 99 0.03014553
49000 0.99108234 -0.21934446 1.4852584 1.2659139 0.015731648 113 99 0.023908524
50000 0.99029839 -0.2244536 1.4840835 1.2596299 0.015015083 117 100 0.021829522
51000 0.98404843 -0.20378321 1.4747172 1.270934 0.015718993 120 100 0.024948025
52000 0.94562974 -0.20595907 1.4171421 1.211183 0.015661028 114 99 0.032224532
53000 0.97915695 -0.21658597 1.4673867 1.2508008 0.01614904 116 99 0.027027027
54000 1.0506213 -0.22343739 1.5744848 1.3510474 0.016575007 123 99 0.024948025
55000 1.0196036 -0.2219572 1.528001 1.3060438 0.015788273 124 98 0.035343035
56000 1.0317946 -0.21556533 1.5462707 1.3307054 0.017420277 121 97 0.03950104
57000 0.98939994 -0.22297646 1.4827371 1.2597606 0.015989097 123 95 0.033264033
58000 0.97731707 -0.21732879 1.4646294 1.2473007 0.015611087 120 95 0.028066528
59000 1.0060069 -0.2049795 1.5076247 1.3026452 0.016816191 121 94 0.031185031
60000 1.0203873 -0.20530098 1.5291754 1.3238745 0.016417891 121 96 0.038461538
61000 1.0102215 -0.21209521 1.5139408 1.3018456 0.016556003 127 93 0.035343035
62000 1.0141941 -0.20701044 1.5198942 1.3128838 0.016599274 118 92 0.031185031
63000 1.0003558 -0.2241721 1.4991558 1.2749837 0.015150375 124 94 0.03014553
64000 1.0122846 -0.21727864 1.5170325 1.2997539 0.014806611 129 93 0.034303534
65000 0.96174203 -0.21331268 1.4412883 1.2279757 0.015366661 131 96 0.031185031
66000 0.96490635 -0.2131486 1.4460305 1.2328819 0.015242814 136 93 0.032224532
67000 0.98661447 -0.22001144 1.4785627 1.2585513 0.016239263 128 90 0.045738046
68000 0.9909989 -0.21808915 1.4851333 1.2670442 0.015911137 134 89 0.03014553
69000 1.0067422 -0.21211293 1.5087266 1.2966136 0.016811698 134 89 0.024948025
70000 0.99094581 -0.23418193 1.4850538 1.2508718 0.015617931 137 89 0.042619543
71000 1.0487551 -0.21809745 1.5716881 1.3535907 0.017352373 129 91 0.03950104
72000 1.0227382 -0.22168296 1.5326986 1.3110157 0.016646259 132 92 0.032224532
73000 0.9707143 -0.19967645 1.4547344 1.2550579 0.016105863 128 91 0.033264033
74000 1.0029428 -0.21479895 1.5030327 1.2882337 0.016210452 126 92 0.03014553
75000 0.99591906 -0.21610063 1.4925068 1.2764062 0.016125793 136 91 0.035343035
76000 0.98364606 -0.21989171 1.4741142 1.2542225 0.015135693 142 88 0.036382536
77000 1.0334326 -0.21988659 1.5487254 1.3288388 0.01682063 141 90 0.033264033
78000 1.0157271 -0.2191876 1.5221916 1.303004 0.016062567 140 89 0.024948025
79000 0.99642261 -0.22235856 1.4932614 1.2709029 0.016513975 137 88 0.023908524
80000 0.98944968 -0.23043052 1.4828116 1.2523811 0.015059579 142 90 0.03014553
81000 0.984527 -0.20794816 1.4754344 1.2674862 0.015844074 145 91 0.033264033
82000 0.97865263 -0.20975168 1.4666309 1.2568793 0.015824149 144 90 0.029106029
83000 0.97464852 -0.20671431 1.4606303 1.253916 0.017101548 158 90 0.033264033
84000 1.0040699 -0.21115747 1.5047219 1.2935644 0.016999384 153 86 0.035343035
85000 1.022064 -0.21517572 1.5316883 1.3165125 0.016857881 160 87 0.040540541
86000 1.0206035 -0.21954448 1.5294994 1.3099549 0.016490823 146 88 0.03950104
87000 0.99660227 -0.20968093 1.4935307 1.2838497 0.016181594 153 89 0.045738046
88000 0.96809289 -0.21057239 1.4508059 1.2402335 0.015577369 150 87 0.044698545
89000 1.023483 -0.19985075 1.5338147 1.333964 0.015897429 152 89 0.037422037
90000 0.97090911 -0.20557983 1.4550263 1.2494465 0.015519397 152 89 0.032224532
91000 0.99420707 -0.20586126 1.4899412 1.2840799 0.015458428 160 86 0.03014553
92000 0.98030937 -0.21453659 1.4691138 1.2545772 0.015098128 162 90 0.036382536
93000 0.99193964 -0.21613333 1.4865431 1.2704098 0.015303706 156 87 0.036382536
94000 1.007969 -0.21254996 1.5105651 1.2980151 0.016436943 161 88 0.040540541
95000 1.0326753 -0.22657214 1.5475906 1.3210184 0.015474269 160 89 0.034303534
96000 0.99613771 -0.21311929 1.4928345 1.2797152 0.015772849 163 90 0.053014553
97000 1.0065344 -0.22665916 1.5084152 1.281756 0.014865723 164 89 0.033264033
98000 1.0380677 -0.22298531 1.5556717 1.3326864 0.016290909 162 89 0.038461538
99000 0.99949879 -0.21822523 1.4978715 1.2796462 0.014819563 165 89 0.031185031
100000 0.9862196 -0.24836913 1.477971 1.2296018 0.015374625 165 89 0.045738046
101000 0.96382532 -0.23805588 1.4444104 1.2063545 0.015157732 160 87 0.04989605
102000 1.0362565 -0.23754277 1.5529573 1.3154146 0.016781066 159 86 0.046777547
103000 0.98224257 -0.24027933 1.4720109 1.2317316 0.014812661 170 87 0.041580042
104000 0.99316069 -0.23842616 1.4883731 1.2499469 0.015692375 166 86 0.043659044
105000 1.0023038 -0.22881113 1.5020751 1.273264 0.016454232 168 89 0.031185031
106000 0.98548347 -0.23857361 1.4768678 1.2382942 0.016042104 174 86 0.036382536
107000 0.95514688 -0.21890025 1.4314047 1.2125044 0.015844856 171 88 0.045738046
108000 1.0001284 -0.24656197 1.498815 1.2522531 0.016727205 170 88 0.050935551
109000 1.042178 -0.23385466 1.5618315 1.3279769 0.016712362 164 89 0.04989605
110000 0.99425815 -0.21566214 1.4900177 1.2743556 0.016433077 163 90 0.046777547
111000 0.99505604 -0.23260851 1.4912135 1.2586049 0.016352945 166 88 0.034303534
112000 0.94971256 -0.22839231 1.4232607 1.1948684 0.015515314 166 90 0.043659044
113000 1.00023 -0.22833712 1.4989673 1.2706302 0.015770625 166 90 0.03014553
114000 0.99900896 -0.22564141 1.4971374 1.271496 0.016775378 167 89 0.03950104
115000 1.0209992 -0.23099072 1.5300925 1.2991017 0.016058651 167 89 0.034303534
116000 0.97153983 -0.22416984 1.4559715 1.2318017 0.015823389 161 88 0.047817048
117000 1.0169709 -0.23475955 1.5240555 1.289296 0.015552869 167 85 0.040540541
118000 1.0096265 -0.22422343 1.5130491 1.2888257 0.017375407 173 84 0.044698545
119000 1.0148071 -0.23773837 1.5208128 1.2830745 0.015790457 174 83 0.040540541
120000 0.99328498 -0.22211288 1.4885593 1.2664464 0.015599488 166 84 0.038461538
121000 0.97811002 -0.22642174 1.4658178 1.239396 0.014670802 170 83 0.038461538
122000 0.94807468 -0.23965385 1.4208061 1.1811523 0.014640627 171 83 0.037422037
123000 0.98697568 -0.23135878 1.479104 1.2477453 0.016644074 165 82 0.040540541
124000 0.96001959 -0.23358875 1.4387071 1.2051183 0.015425927 167 80 0.042619543
125000 0.98017007 -0.23676729 1.468905 1.2321377 0.015710805 169 81 0.034303534
126000 0.98832202 -0.22059716 1.4811217 1.2605245 0.016704227 172 83 0.037422037
127000 1.0638018 -0.22576394 1.5942373 1.3684734 0.016456737 171 81 0.042619543
128000 1.0258447 -0.23345018 1.5373541 1.3039039 0.015568139 167 80 0.035343035
129000 0.97424023 -0.23503266 1.4600184 1.2249858 0.015164064 171 80 0.045738046
130000 0.99755814 -0.22195288 1.4949632 1.2730103 0.015425085 169 78 0.046777547
131000 0.99999432 -0.24269268 1.4986141 1.2559214 0.014511516 172 76 0.03014553
132000 0.97955274 -0.23512036 1.4679799 1.2328595 0.013965412 169 76 0.034303534
133000 0.99642589 -0.22489415 1.4932663 1.2683722 0.015744015 165 76 0.053014553
134000 1.0357349 -0.2203921 1.5521758 1.3317837 0.016848557 172 76 0.038461538
135000 0.9779611 -0.22137727 1.4655946 1.2442173 0.015578951 168 76 0.025987526
136000 1.0007805 -0.21754765 1.4997922 1.2822446 0.016421957 155 76 0.036382536
137000 0.94688603 -0.21836866 1.4190248 1.2006561 0.014849663 155 77 0.042619543
138000 1.004309 -0.22443793 1.5050802 1.2806422 0.016626827 167 75 0.043659044
139000 1.0067983 -0.20538629 1.5088106 1.3034243 0.015546866 169 76 0.03014553
140000 1.0113875 -0.2094109 1.5156882 1.3062773 0.015730826 175 75 0.036382536
141000 1.0233608 -0.20193102 1.5336316 1.3317006 0.017017266 172 75 0.03950104
142000 0.99405126 -0.20944525 1.4897077 1.2802624 0.016089256 172 74 0.047817048
143000 0.99374964 -0.22238801 1.4892557 1.2668677 0.014784838 169 74 0.035343035
144000 1.007763 -0.21640702 1.5102564 1.2938494 0.015544434 162 73 0.044698545
145000 1.0180645 -0.22976648 1.5256944 1.2959279 0.01598297 166 74 0.043659044
146000 0.9788579 -0.2365603 1.4669386 1.2303783 0.01449291 174 77 0.044698545
147000 1.0026583 -0.23043681 1.5026063 1.2721695 0.016344096 171 76 0.046777547
148000 1.0041155 -0.20455088 1.5047901 1.3002392 0.016094017 162 76 0.037422037
149000 1.0078873 -0.2143403 1.5104427 1.2961024 0.014994017 168 74 0.024948025
150000 1.0243731 -0.22245845 1.5351487 1.3126903 0.017378407 162 77 0.041580042
151000 0.99571298 -0.23012242 1.492198 1.2620755 0.01612158 160 79 0.034303534
152000 0.97182497 -0.23272879 1.4563989 1.2236701 0.015976279 165 75 0.03950104
153000 1.0028212 -0.2097669 1.5028505 1.2930836 0.016362317 159 78 0.036382536
154000 1.0327713 -0.23312572 1.5477344 1.3146087 0.016346563 165 78 0.040540541
155000 0.9793386 -0.21232473 1.4676589 1.2553342 0.016496499 157 78 0.034303534
156000 0.97591043 -0.23154963 1.4625214 1.2309718 0.015117456 159 75 0.041580042
157000 1.0210804 -0.22539847 1.5302142 1.3048157 0.015536273 161 77 0.03950104
158000 1.0062426 -0.22808021 1.5079779 1.2798977 0.01603888 166 79 0.047817048
159000 1.0040838 -0.20856462 1.5047427 1.296178 0.017127061 163 78 0.050935551
160000 0.99191517 -0.21046764 1.4865065 1.2760388 0.016467983 160 80 0.040540541
161000 0.98260406 -0.2129243 1.4725526 1.2596283 0.015072798 156 80 0.03950104
162000 0.96685415 -0.20567459 1.4489495 1.2432749 0.015599529 155 80 0.037422037
163000 0.95992532 -0.21483088 1.4385658 1.2237349 0.014992538 155 78 0.040540541
164000 1.0082491 -0.21221196 1.5109848 1.2987729 0.016485618 159 78 0.044698545
165000 1.0250696 -0.2141784 1.5361924 1.322014 0.015919758 163 79 0.036382536
166000 0.99667079 -0.21481789 1.4936334 1.2788155 0.016336956 163 78 0.048856549
167000 1.032959 -0.22832128 1.5480156 1.3196944 0.016810748 166 77 0.055093555
168000 1.0116586 -0.22814572 1.5160944 1.2879487 0.015880197 159 76 0.045738046
169000 0.99632958 -0.21679544 1.493122 1.2763266 0.015728352 158 75 0.032224532
170000 1.0038697 -0.21296395 1.5044218 1.2914578 0.015856884 165 73 0.043659044
171000 1.0141524 -0.21538192 1.5198317 1.3044498 0.015916065 164 73 0.034303534
172000 1.0172769 -0.20811615 1.5245142 1.316398 0.017040769 177 74 0.041580042
173000 1.0082022 -0.21931695 1.5109145 1.2915976 0.015983311 182 77 0.041580042
174000 0.99042449 -0.20135751 1.4842725 1.282915 0.016341991 180 78 0.03950104
175000 0.9999263 -0.20174897 1.4985121 1.2967632 0.016634032 174 79 0.044698545
176000 0.99166486 -0.19998072 1.4861314 1.2861507 0.016561921 172 75 0.037422037
177000 0.99067016 -0.19500216 1.4846407 1.2896385 0.01691808 170 73 0.036382536
178000 1.0113124 -0.22109263 1.5155756 1.294483 0.01673726 168 77 0.03950104
179000 1.0047517 -0.21852303 1.5057436 1.2872206 0.016880507 178 76 0.04989605
180000 1.0035121 -0.22876322 1.5038858 1.2751226 0.015996832 173 77 0.040540541
181000 0.97268485 -0.23567599 1.4576875 1.2220115 0.015440332 172 76 0.045738046
182000 1.0668657 -0.24259684 1.598829 1.3562321 0.016694843 173 75 0.043659044
183000 1.0184431 -0.23472117 1.5262619 1.2915407 0.016184936 166 74 0.04989605
184000 1.0350223 -0.25533825 1.5511078 1.2957695 0.01707215 161 75 0.045738046
185000 0.98740451 -0.24478204 1.4797467 1.2349647 0.015452731 169 75 0.051975052
186000 1.0434022 -0.25267149 1.5636661 1.3109946 0.017003746 166 74 0.056133056
187000 0.97298082 -0.21944253 1.458131 1.2386885 0.016175607 170 76 0.040540541
188000 0.96308127 -0.2468397 1.4432953 1.1964556 0.015429785 165 75 0.058212058
189000 0.9891228 -0.22284502 1.4823218 1.2594768 0.015657992 166 74 0.051975052
190000 1.022082 -0.22680417 1.5317152 1.3049111 0.016552112 168 73 0.048856549
191000 0.9615809 -0.2359776 1.4410469 1.2050693 0.0147502 172 69 0.048856549
192000 1.0355466 -0.21946799 1.5518935 1.3324255 0.016664973 173 72 0.040540541
193000 1.0386866 -0.23475184 1.5565992 1.3218474 0.016737573 169 75 0.050935551
194000 0.98027863 -0.22183327 1.4690677 1.2472344 0.014949772 169 76 0.044698545
195000 0.95188576 -0.22384447 1.4265175 1.202673 0.014852402 176 79 0.033264033
196000 0.97154085 -0.23332662 1.4559731 1.2226464 0.014877444 174 75 0.046777547
197000 0.96502913 -0.22903083 1.4462145 1.2171836 0.014763628 177 77 0.040540541
198000 0.99571615 -0.23705506 1.4922027 1.2551477 0.016013974 178 78 0.044698545
199000 0.9988118 -0.22599797 1.4968419 1.270844 0.015784829 176 76 0.044698545
200000 1.034072 -0.23806676 1.5496836 1.3116168 0.016137211 173 76 0.051975052
201000 1.0078219 -0.24045953 1.5103447 1.2698851 0.01543362 171 75 0.035343035
202000 1.023362 -0.24786691 1.5336334 1.2857665 0.015371213 161 75 0.044698545
203000 1.0320163 -0.22773952 1.5466029 1.3188633 0.016174143 163 75 0.03950104
204000 0.99163578 -0.22892399 1.4860878 1.2571638 0.015482336 167 73 0.047817048
205000 1.0115865 -0.23921874 1.5159864 1.2767676 0.015946732 166 71 0.036382536
206000 1.01298 -0.24289061 1.5180747 1.2751841 0.014788655 162 73 0.041580042
207000 0.98681599 -0.21763183 1.4788647 1.2612329 0.016247863 169 70 0.045738046
208000 0.97306172 -0.21042216 1.4582523 1.2478301 0.015520157 170 72 0.042619543
209000 1.0474912 -0.21426251 1.569794 1.3555315 0.016815919 173 75 0.041580042
210000 0.98267412 -0.22580317 1.4726576 1.2468545 0.01549443 172 74 0.044698545
211000 1.0023463 -0.23872469 1.5021388 1.2634141 0.015261751 175 73 0.057172557
212000 0.9771868 -0.22559967 1.4644342 1.2388345 0.015991576 180 74 0.042619543
213000 0.99101987 -0.24078461 1.4851648 1.2443801 0.015339041 170 75 0.035343035
214000 0.99460993 -0.21452946 1.4905449 1.2760155 0.015667896 167 75 0.041580042
215000 1.006306 -0.21321151 1.5080729 1.2948614 0.016083167 168 73 0.045738046
216000 0.98340578 -0.23866821 1.4737541 1.2350859 0.015552415 172 73 0.043659044
217000 0.94953738 -0.23858566 1.4229982 1.1844125 0.0156108 173 75 0.040540541
218000 1.0164808 -0.22724406 1.5233211 1.2960771 0.017112987 175 74 0.035343035
219000 1.0703168 -0.21730512 1.604001 1.3866959 0.016069655 173 74 0.037422037
220000 1.0337667 -0.21902871 1.5492261 1.3301974 0.017045993 173 72 0.042619543
221000 1.0068481 -0.22803024 1.5088853 1.280855 0.016251869 174 72 0.046777547
222000 1.0059924 -0.24829319 1.507603 1.2593098 0.015649192 177 72 0.044698545
223000 0.98567444 -0.23793406 1.477154 1.2392199 0.01575713 184 72 0.033264033
224000 0.98339901 -0.2306101 1.473744 1.2431339 0.015780844 187 71 0.051975052
225000 0.9927986 -0.22159726 1.4878304 1.2662332 0.0150905 176 71 0.028066528
226000 0.98546493 -0.21910249 1.47684 1.2577375 0.014930176 175 70 0.034303534
227000 1.0142878 -0.20654989 1.5200346 1.3134847 0.016250105 180 72 0.037422037
228000 1.0064593 -0.22426739 1.5083026 1.2840352 0.016079033 184 73 0.037422037
229000 0.99948177 -0.2123129 1.497846 1.2855331 0.01563591 175 73 0.047817048
230000 1.0618603 -0.24535776 1.5913279 1.3459701 0.016277939 176 74 0.043659044
231000 0.98452761 -0.23111771 1.4754353 1.2443176 0.015246227 179 73 0.047817048
232000 0.97322581 -0.22072981 1.4584982 1.2377684 0.015844159 176 72 0.046777547
233000 1.0106848 -0.23728172 1.5146351 1.2773534 0.01596189 167 73 0.058212058
234000 1.0341443 -0.21855312 1.5497921 1.331239 0.016467386 168 72 0.032224532
235000 0.99393067 -0.22369378 1.489527 1.2658332 0.015922828 175 71 0.037422037
236000 1.0136903 -0.22592599 1.5191392 1.2932132 0.015934446 183 71 0.03950104
237000 1.0002772 -0.23062177 1.4990379 1.2684162 0.01579558 182 69 0.040540541
238000 0.94238942 -0.22850599 1.4122861 1.1837801 0.014234198 168 72 0.03014553
239000 0.99403914 -0.22626299 1.4896895 1.2634265 0.01753012 174 73 0.040540541
240000 1.0011672 -0.23044438 1.5003718 1.2699274 0.015914999 171 71 0.035343035
241000 1.0028219 -0.23068538 1.5028516 1.2721662 0.015072794 166 71 0.042619543
242000 1.0032442 -0.2351026 1.5034844 1.2683818 0.015364066 171 70 0.047817048
243000 1.0236949 -0.23600409 1.5341324 1.2981283 0.017049687 177 72 0.059251559
244000 0.96451714 -0.24366686 1.4454472 1.2017803 0.015227913 178 72 0.045738046
245000 0.99664305 -0.23041056 1.4935918 1.2631812 0.015996371 174 71 0.045738046
246000 1.0231062 -0.23062741 1.53325 1.3026226 0.01622002 171 70 0.053014553
247000 1.0240119 -0.23043963 1.5346073 1.3041677 0.016127355 181 70 0.046777547
248000 0.99529626 -0.21670756 1.4915735 1.2748659 0.016254004 190 69 0.043659044
249000 0.99124339 -0.22996026 1.4854997 1.2555395 0.015548961 188 68 0.044698545
250000 0.99458707 -0.22685536 1.4905106 1.2636553 0.016405312 177 68 0.047817048
251000 0.97645123 -0.23873109 1.4633319 1.2246008 0.014972451 178 69 0.03950104
252000 0.98019223 -0.23363984 1.4689382 1.2352984 0.015279873 180 67 0.046777547
253000 1.0380146 -0.25260986 1.5555922 1.3029823 0.015379108 182 72 0.03950104
254000 0.96221048 -0.23994484 1.4419904 1.2020455 0.014665512 177 70 0.035343035
255000 0.99394931 -0.24274177 1.4895549 1.2468131 0.016213586 177 70 0.047817048
256000 1.0115723 -0.22561609 1.5159651 1.290349 0.016733649 184 69 0.053014553
257000 0.99795572 -0.22563778 1.495559 1.2699212 0.016712952 188 68 0.045738046
258000 0.96505258 -0.20893582 1.4462496 1.2373138 0.016432938 181 72 0.045738046
259000 1.0000895 -0.20570796 1.4987567 1.2930487 0.015942721 180 71 0.040540541
260000 1.0351937 -0.22140703 1.5513647 1.3299577 0.016647073 181 70 0.036382536
261000 1.0184401 -0.21156073 1.5262573 1.3146965 0.015719072 175 69 0.036382536
262000 0.9940811 -0.22549173 1.4897524 1.2642607 0.015911728 183 68 0.042619543
263000 1.0157786 -0.21836322 1.5222688 1.3039055 0.015542466 189 70 0.045738046
264000 1.0024295 -0.19373376 1.5022635 1.3085297 0.016382647 181 70 0.03950104
265000 0.99453995 -0.21486264 1.49044 1.2755774 0.015634108 182 71 0.038461538
266000 0.99509563 -0.22339384 1.4912728 1.2678789 0.01521855 175 69 0.033264033
267000 1.0131639 -0.23422443 1.5183502 1.2841258 0.015904835 179 68 0.035343035
268000 1.0100727 -0.2280233 1.5137177 1.2856944 0.015701588 173 70 0.03950104
269000 1.015193 -0.22413239 1.5213911 1.2972587 0.016852957 173 67 0.043659044
270000 0.98035432 -0.23261093 1.4691811 1.2365702 0.01484047 177 68 0.042619543
271000 0.98364092 -0.22420677 1.4741065 1.2498997 0.01464858 171 67 0.033264033
272000 0.98381841 -0.21511916 1.4743725 1.2592533 0.015152013 166 70 0.046777547
273000 1.0368728 -0.2084759 1.553881 1.3454051 0.017702477 177 67 0.034303534
274000 1.0297976 -0.21021213 1.543278 1.3330659 0.016355596 175 70 0.033264033
275000 1.0022928 -0.2038023 1.5020587 1.2982564 0.018055496 168 73 0.035343035
276000 0.99199023 -0.22963034 1.486619 1.2569886 0.016173458 174 70 0.046777547
277000 1.0239043 -0.22451135 1.5344461 1.3099348 0.0168049 170 70 0.053014553
278000 0.98752115 -0.22047162 1.4799215 1.2594499 0.014894629 173 69 0.035343035
279000 1.0003774 -0.21669629 1.4991881 1.2824918 0.015126373 175 69 0.031185031
280000 1.018663 -0.2243151 1.5265914 1.3022763 0.016367123 174 69 0.047817048
281000 0.97120542 -0.21797168 1.4554704 1.2374987 0.014587871 171 68 0.032224532
282000 0.98416954 -0.22318955 1.4748987 1.2517092 0.014682296 174 68 0.03950104
283000 1.0163108 -0.23366128 1.5230664 1.2894051 0.0152299 172 68 0.041580042
284000 1.0027664 -0.24041077 1.5027684 1.2623577 0.015548604 173 69 0.045738046
285000 0.99168627 -0.23278295 1.4861634 1.2533805 0.01468743 175 68 0.032224532
286000 1.0294598 -0.21987444 1.5427718 1.3228973 0.01680616 178 71 0.035343035
287000 0.97811672 -0.22104491 1.4658278 1.2447829 0.016303816 171 70 0.046777547
288000 0.99365456 -0.22136021 1.4891132 1.267753 0.015690427 165 68 0.047817048
289000 0.97121534 -0.21785057 1.4554853 1.2376347 0.015440725 175 67 0.042619543
290000 1.0384477 -0.21935908 1.5562412 1.3368821 0.016425993 168 69 0.045738046
291000 0.99249517 -0.22050439 1.4873757 1.2668713 0.016079698 168 70 0.048856549
292000 0.96062883 -0.23017151 1.4396201 1.2094486 0.015545975 173 69 0.040540541
293000 0.96930796 -0.21918787 1.4526268 1.2334389 0.0141997 177 65 0.040540541
294000 0.97452779 -0.2185406 1.4604494 1.2419088 0.016237304 176 68 0.047817048
295000 0.99481421 -0.21312433 1.4908511 1.2777267 0.015041951 179 67 0.036382536
296000 0.98913241 -0.22005581 1.4823362 1.2622804 0.014654888 183 67 0.040540541
297000 1.0099616 -0.22309993 1.5135513 1.2904514 0.015493241 187 65 0.040540541
298000 0.99721651 -0.22822505 1.4944512 1.2662261 0.015083815 176 69 0.043659044
299000 0.97221682 -0.23079386 1.4569861 1.2261922 0.015476299 174 71 0.045738046
300000 1.0312269 -0.22756578 1.54542 1.3178542 0.016376728 181 69 0.042619543
Loop time of 328.763 on 8 procs for 300000 steps with 1089 atoms
Performance: 394205.450 tau/day, 912.513 timesteps/s, 993.726 katom-step/s
278.7% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.0792 | 6.0792 | 6.0792 | 0.0 | 1.85
Neigh | 3.1457 | 3.1457 | 3.1457 | 0.0 | 0.96
Comm | 2.138 | 2.138 | 2.138 | 0.0 | 0.65
Output | 295.77 | 295.77 | 295.77 | 0.0 | 89.96
Modify | 20.815 | 20.815 | 20.815 | 0.0 | 6.33
Other | | 0.8195 | | | 0.25
Nlocal: 1089 ave 1089 max 1089 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 807 ave 807 max 807 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3257 ave 3257 max 3257 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 6514 ave 6514 max 6514 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6514
Ave neighs/atom = 5.9816345
Neighbor list builds = 36432
Dangerous builds = 0