172 lines
19 KiB
Plaintext
172 lines
19 KiB
Plaintext
boundary p p p
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units metal
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atom_style atomic # Can be either dpd or atomic
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read_data data.dpd
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orthogonal box = (-5.36874 -4.6558 -6.56118) to (61.4618 53.2342 46.2472)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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1000 atoms
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reading velocities ...
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1000 velocities
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comm_modify mode single vel yes
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mass 1 100.0
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pair_style dpd/fdt 300.0 10.0 234324
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pair_coeff 1 1 0.075 0.022 10.0
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neighbor 2.0 bin
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neigh_modify every 1 delay 0 check no once no
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timestep 0.001
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thermo 1
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thermo_style custom step temp press vol pe ke etotal enthalpy cella cellb cellc
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thermo_modify format float %15.10f
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fix 1 all shardlow
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fix 0 all nph iso 0.0 0.0 1000.0
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run 100
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12
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ghost atom cutoff = 12
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binsize = 6 -> bins = 12 10 9
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Memory usage per processor = 2.04718 Mbytes
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Step Temp Press Volume PotEng KinEng TotEng Enthalpy Cella Cellb Cellc
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0 128.6667660382 3065.7908751302 204306.2673181506 263.2538386154 16.6148533499 279.8686919654 670.8120681014 66.8305353589 57.8900140312 52.8084103339
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1 128.8781761640 3065.9340218365 204306.2673289568 263.2538784443 16.6421529266 279.8960313709 670.8576613026 66.8305353600 57.8900140323 52.8084103348
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2 129.0263870719 3066.0331169958 204306.2673613764 263.2539594358 16.6612915322 279.9152509680 670.8895173736 66.8305353636 57.8900140353 52.8084103376
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3 129.0944236964 3066.0775853577 204306.2674154095 263.2540667231 16.6700771618 279.9241438848 670.9040809083 66.8305353695 57.8900140404 52.8084103423
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4 129.1614376919 3066.1201695887 204306.2674910565 263.2542205543 16.6787307383 279.9329512926 670.9183187148 66.8305353777 57.8900140476 52.8084103488
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5 129.5099127127 3066.3516291155 204306.2675883183 263.2544119877 16.7237296261 279.9781416138 670.9930244672 66.8305353883 57.8900140568 52.8084103572
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6 129.4373658155 3066.2979832897 204306.2677071957 263.2546211781 16.7143615811 279.9689827592 670.9770250342 66.8305354013 57.8900140680 52.8084103674
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7 129.5468804564 3066.3661894656 204306.2678476885 263.2548635146 16.7285033035 279.9833668181 671.0001068740 66.8305354166 57.8900140813 52.8084103795
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8 129.6703134859 3066.4427527412 204306.2680097972 263.2551515311 16.7444423199 279.9995938510 671.0260974093 66.8305354343 57.8900140966 52.8084103935
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9 129.7536784769 3066.4909380739 204306.2681935227 263.2554871768 16.7552073149 280.0106944917 671.0433428967 66.8305354543 57.8900141139 52.8084104093
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10 129.6933330547 3066.4412060161 204306.2683988647 263.2558667340 16.7474148571 280.0032815912 671.0295886589 66.8305354767 57.8900141333 52.8084104270
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11 130.0493626138 3066.6716229532 204306.2686258238 263.2562750927 16.7933892692 280.0496643619 671.1053541603 66.8305355014 57.8900141547 52.8084104465
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12 130.3213016818 3066.8440489028 204306.2688744015 263.2567151478 16.8285050016 280.0852201494 671.1628978279 66.8305355285 57.8900141782 52.8084104680
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13 130.5593607103 3066.9922169334 204306.2691445989 263.2571951093 16.8592457746 280.1164408840 671.2130131637 66.8305355580 57.8900142037 52.8084104912
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14 130.1135600843 3066.6777117324 204306.2694364155 263.2576949083 16.8016791453 280.0593740536 671.1158418322 66.8305355898 57.8900142313 52.8084105164
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15 130.6547963417 3067.0283008545 204306.2697498515 263.2582241459 16.8715694622 280.1297936080 671.2309683942 66.8305356240 57.8900142609 52.8084105434
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16 130.9755531935 3067.2288355184 204306.2700849086 263.2587905777 16.9129890783 280.1717796560 671.2985268537 66.8305356605 57.8900142926 52.8084105723
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17 131.2014454974 3067.3641769107 204306.2704415883 263.2594031106 16.9421587513 280.2015618620 671.3455682001 66.8305356994 57.8900143262 52.8084106030
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18 131.5359721707 3067.5714631111 204306.2708198916 263.2600649028 16.9853564767 280.2454213795 671.4158611542 66.8305357407 57.8900143620 52.8084106356
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19 131.5639681439 3067.5705655906 204306.2712198192 263.2607641517 16.9889716215 280.2497357731 671.4200618636 66.8305357843 57.8900143997 52.8084106700
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20 131.8466979060 3067.7405506504 204306.2716413717 263.2614923308 17.0254807658 280.2869730966 671.4789761415 66.8305358302 57.8900144396 52.8084107064
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21 131.7458606698 3067.6501610601 204306.2720845494 263.2622636973 17.0124595643 280.2747232616 671.4552008593 66.8305358786 57.8900144814 52.8084107445
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22 132.0934634942 3067.8611721914 204306.2725493530 263.2630740031 17.0573458246 280.3204198277 671.5278060235 66.8305359292 57.8900145253 52.8084107846
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23 132.1061490539 3067.8452272408 204306.2730357830 263.2639187332 17.0589839221 280.3229026553 671.5282565150 66.8305359823 57.8900145713 52.8084108265
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24 132.0864187320 3067.8064692879 204306.2735438391 263.2648061201 17.0564361282 280.3212422483 671.5216547458 66.8305360377 57.8900146193 52.8084108703
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25 132.4555503012 3068.0294628610 204306.2740735220 263.2657237919 17.1041024143 280.3698262063 671.5986754029 66.8305360954 57.8900146693 52.8084109159
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26 132.5425396026 3068.0605856855 204306.2746248327 263.2666902136 17.1153354198 280.3820256334 671.6148446047 66.8305361555 57.8900147214 52.8084109634
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27 132.6414561712 3068.0981288018 204306.2751977713 263.2677103029 17.1281086038 280.3958189068 671.6334263968 66.8305362180 57.8900147755 52.8084110128
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28 132.8195557714 3068.1880757315 204306.2757923383 263.2687564664 17.1511067628 280.4198632292 671.6689417066 66.8305362828 57.8900148316 52.8084110640
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29 133.0651548752 3068.3224074813 204306.2764085347 263.2698607264 17.1828211924 280.4526819188 671.7188912867 66.8305363500 57.8900148898 52.8084111171
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30 133.3017656825 3068.4496355722 204306.2770463612 263.2709902617 17.2133749553 280.4843652170 671.7667996729 66.8305364196 57.8900149501 52.8084111721
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31 133.2181169549 3068.3592522301 204306.2777058180 263.2721596133 17.2025733211 280.4747329344 671.7456431539 66.8305364915 57.8900150123 52.8084112289
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32 133.5618196837 3068.5561657520 204306.2783869054 263.2733741839 17.2469559586 280.5203301425 671.8163516770 66.8305365658 57.8900150767 52.8084112875
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33 133.5661113072 3068.5225231843 204306.2790896240 263.2746385114 17.2475101397 280.5221486512 671.8138814999 66.8305366424 57.8900151430 52.8084113481
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34 133.9344409280 3068.7332886556 204306.2798139747 263.2759490654 17.2950728696 280.5710219350 671.8896325541 66.8305367214 57.8900152115 52.8084114105
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35 134.0251903481 3068.7554422023 204306.2805599582 263.2773099950 17.3067914225 280.5841014175 671.9055384405 66.8305368027 57.8900152819 52.8084114748
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36 134.3358662330 3068.9247619878 204306.2813275750 263.2787224847 17.3469092744 280.6256317591 671.9686615663 66.8305368864 57.8900153544 52.8084115409
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37 134.6482096693 3069.0939486549 204306.2821168264 263.2801733161 17.3872424587 280.6674157749 672.0320214328 66.8305369724 57.8900154290 52.8084116089
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38 134.2954241696 3068.8129844727 204306.2829277119 263.2816463125 17.3416869550 280.6233332675 671.9521124987 66.8305370609 57.8900155056 52.8084116788
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39 134.0353990053 3068.5937480649 204306.2837602301 263.2831586466 17.3081096754 280.5912683220 671.8920925677 66.8305371516 57.8900155842 52.8084117505
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40 134.0661096287 3068.5695889226 204306.2846143798 263.2846992099 17.3120753654 280.5967745753 671.8945197323 66.8305372448 57.8900156649 52.8084118241
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41 134.3213893449 3068.6956839852 204306.2854901617 263.2862823101 17.3450398611 280.6313221711 671.9451483911 66.8305373403 57.8900157476 52.8084118996
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42 134.4478159847 3068.7334555670 204306.2863875760 263.2879050936 17.3613654449 280.6492705385 671.9679150326 66.8305374381 57.8900158323 52.8084119769
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43 134.5229805032 3068.7357045585 204306.2873066230 263.2895707681 17.3710715057 280.6606422738 671.9795753149 66.8305375383 57.8900159191 52.8084120561
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44 134.2978602830 3068.5344030900 204306.2882473019 263.2912685684 17.3420015325 280.6332701009 671.9265353900 66.8305376409 57.8900160080 52.8084121371
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45 134.4285957415 3068.5722177449 204306.2892096124 263.2929985679 17.3588835179 280.6518820858 671.9499712659 66.8305377458 57.8900160989 52.8084122200
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46 134.3890633912 3068.4939450711 204306.2901935542 263.2947639946 17.3537786705 280.6485426651 671.9366525574 66.8305378531 57.8900161918 52.8084123048
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47 134.7017020134 3068.6523501535 204306.2911991276 263.2965656113 17.3941499725 280.6907155838 671.9990268961 66.8305379628 57.8900162868 52.8084123914
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48 135.3432669980 3069.0313768964 204306.2922263342 263.2984321292 17.4769958266 280.7754279559 672.1320739558 66.8305380748 57.8900163838 52.8084124799
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49 135.2888601690 3068.9393187512 204306.2932751755 263.3003504562 17.4699702247 280.7703206808 672.1152296222 66.8305381891 57.8900164829 52.8084125703
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50 134.8400369547 3068.5806102794 204306.2943456496 263.3023024093 17.4120132858 280.7143156952 672.0134849110 66.8305383058 57.8900165840 52.8084126625
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51 134.9125282999 3068.5727411569 204306.2954377555 263.3043099800 17.4213741574 280.7256841374 672.0238519903 66.8305384249 57.8900166871 52.8084127566
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52 134.9445761663 3068.5364265426 204306.2965514932 263.3063613000 17.4255125267 280.7318738267 672.0254130468 66.8305385464 57.8900167923 52.8084128526
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53 134.9641611904 3068.4901429966 204306.2976868616 263.3084644171 17.4280415582 280.7365059753 672.0241453860 66.8305386702 57.8900168996 52.8084129504
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54 135.1512150560 3068.5555596237 204306.2988438614 263.3106154196 17.4521959894 280.7628114090 672.0587948313 66.8305387963 57.8900170088 52.8084130501
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55 135.3892315779 3068.6540323579 204306.3000224932 263.3128003337 17.4829312735 280.7957316072 672.1042743302 66.8305389248 57.8900171202 52.8084131516
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56 135.3265008915 3068.5480189159 204306.3012227568 263.3150330541 17.4748308045 280.7898638585 672.0848902611 66.8305390557 57.8900172335 52.8084132551
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57 135.3024634130 3068.4668168613 204306.3024446515 263.3173015297 17.4717268236 280.7890283533 672.0737023745 66.8305391889 57.8900173489 52.8084133603
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58 135.2521293970 3068.3666950252 204306.3036881768 263.3196055001 17.4652271476 280.7848326476 672.0567417166 66.8305393245 57.8900174664 52.8084134675
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59 135.0019308452 3068.1306120627 204306.3049533316 263.3219467372 17.4329187872 280.7548655243 671.9966721947 66.8305394625 57.8900175859 52.8084135765
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60 135.3361178986 3068.2878435126 204306.3062401155 263.3243328810 17.4760726571 280.8004055381 672.0622645090 66.8305396028 57.8900177074 52.8084136874
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61 135.3139081244 3068.2035774253 204306.3075485286 263.3267589778 17.4732046893 280.7999636671 672.0510797027 66.8305397454 57.8900178310 52.8084138001
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62 135.7430205344 3068.4226983441 204306.3088785714 263.3292333495 17.5286163545 280.8578497040 672.1369101433 66.8305398905 57.8900179566 52.8084139147
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63 136.0382527386 3068.5500741031 204306.3102302457 263.3317605359 17.5667399503 280.8985004861 672.1938062135 66.8305400378 57.8900180843 52.8084140311
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64 136.0795110412 3068.5046583092 204306.3116035512 263.3343072525 17.5720676714 280.9063749238 672.1958919511 66.8305401876 57.8900182140 52.8084141495
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65 136.5429104992 3068.7428965120 204306.3129984887 263.3368943008 17.6319068534 280.9688011542 672.2887005078 66.8305403397 57.8900183457 52.8084142696
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66 136.6747848955 3068.7560934485 204306.3144150592 263.3395194563 17.6489359109 280.9884553672 672.3100402808 66.8305404941 57.8900184795 52.8084143917
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67 136.9345148389 3068.8545703617 204306.3158532631 263.3421896806 17.6824750683 281.0246647490 672.3588099945 66.8305406510 57.8900186154 52.8084145156
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68 136.5690881694 3068.5302814448 204306.3173130994 263.3448899028 17.6352871991 280.9801771020 672.2729724748 66.8305408101 57.8900187532 52.8084146414
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69 137.0307072166 3068.7630696250 204306.3187945680 263.3476374865 17.6948964752 281.0425339617 672.3650168515 66.8305409717 57.8900188932 52.8084147690
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70 137.1048864397 3068.7333916895 204306.3202976695 263.3504277984 17.7044753039 281.0549031023 672.3736044006 66.8305411356 57.8900190351 52.8084148985
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71 137.2866532809 3068.7750522066 204306.3218224039 263.3532577755 17.7279470169 281.0812047925 672.4052214764 66.8305413018 57.8900191791 52.8084150299
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72 137.3464916785 3068.7338430357 204306.3233687715 263.3561237403 17.7356740022 281.0917977425 672.4105624778 66.8305414704 57.8900193252 52.8084151631
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73 137.4267886898 3068.7058777536 204306.3249367717 263.3590305503 17.7460428263 281.1050733766 672.4202750386 66.8305416414 57.8900194733 52.8084152982
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74 137.7032214008 3068.8096995216 204306.3265264051 263.3619634311 17.7817388269 281.1437022580 672.4721461079 66.8305418147 57.8900196234 52.8084154352
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75 138.2326481893 3069.0827847254 204306.3281376729 263.3649465758 17.8501041765 281.2150507524 672.5783209650 66.8305419904 57.8900197756 52.8084155740
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76 138.4006889617 3069.1105563660 204306.3297705762 263.3679794432 17.8718034302 281.2397828734 672.6065975977 66.8305421684 57.8900199299 52.8084157147
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77 138.5404442761 3069.1182683851 204306.3314251149 263.3710629684 17.8898501576 281.2609131260 672.6287144410 66.8305423489 57.8900200861 52.8084158573
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78 138.8911793449 3069.2673604038 204306.3331012898 263.3741701271 17.9351408874 281.3093110144 672.6961274554 66.8305425316 57.8900202444 52.8084160017
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79 138.9740932597 3069.2343926248 204306.3347991015 263.3773233601 17.9458476345 281.3231709947 672.7057867031 66.8305427167 57.8900204048 52.8084161480
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80 139.4197304629 3069.4447568636 204306.3365185501 263.3805326609 18.0033931609 281.3839258218 672.7933700502 66.8305429042 57.8900205672 52.8084162961
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81 140.0251352305 3069.7614239791 204306.3382596380 263.3837812869 18.0815696143 281.4653509011 672.9151792214 66.8305430941 57.8900207316 52.8084164461
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82 140.4343345655 3069.9447540285 204306.3400223666 263.3870704597 18.1344098865 281.5214803462 672.9946899248 66.8305432863 57.8900208981 52.8084165980
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83 140.8339491089 3070.1205252103 204306.3418067374 263.3904045656 18.1860124661 281.5764170317 673.0720440188 66.8305434808 57.8900210667 52.8084167517
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84 141.2138258327 3070.2828678237 204306.3436127514 263.3937910919 18.2350662835 281.6288573754 673.1451894287 66.8305436777 57.8900212372 52.8084169073
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85 141.4316065757 3070.3348892447 204306.3454404095 263.3972231992 18.2631885036 281.6604117028 673.1833809261 66.8305438770 57.8900214099 52.8084170648
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86 141.6165004814 3070.3639126512 204306.3472897119 263.4006984023 18.2870640172 281.6877624195 673.2144361936 66.8305440787 57.8900215845 52.8084172241
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87 141.7511192071 3070.3578486993 204306.3491606587 263.4042216826 18.3044474524 281.7086691350 673.2345732314 66.8305442827 57.8900217612 52.8084173853
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88 141.8992247234 3070.3595802006 204306.3510532499 263.4077909549 18.3235724488 281.7313634037 673.2574919246 66.8305444890 57.8900219400 52.8084175484
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89 142.0700970483 3070.3750740931 204306.3529674857 263.4114074261 18.3456373433 281.7570447694 673.2851527089 66.8305446978 57.8900221208 52.8084177133
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90 141.8940825299 3070.1552595577 204306.3549033653 263.4150659370 18.3229084328 281.7379743697 673.2380557076 66.8305449088 57.8900223036 52.8084178801
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91 141.9603474040 3070.0979256101 204306.3568608877 263.4187731305 18.3314652746 281.7502384052 673.2430123833 66.8305451223 57.8900224885 52.8084180488
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92 142.2257467272 3070.1741170513 204306.3588400529 263.4225144876 18.3657365240 281.7882510116 673.2907445632 66.8305453381 57.8900226755 52.8084182193
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93 142.5512734406 3070.2900234936 204306.3608408618 263.4263001648 18.4077720766 281.8340722414 673.3513497860 66.8305455562 57.8900228644 52.8084183917
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94 142.6487617290 3070.2508281658 204306.3628633145 263.4301422965 18.4203608255 281.8505031221 673.3627864321 66.8305457768 57.8900230555 52.8084185659
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95 142.7997358153 3070.2465681156 204306.3649074107 263.4340465006 18.4398562429 281.8739027435 673.3856467375 66.8305459996 57.8900232485 52.8084187421
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96 143.4667389211 3070.5895488558 204306.3669731518 263.4380042392 18.5259869441 281.9639911833 673.5194753590 66.8305462249 57.8900234436 52.8084189200
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97 143.4616118167 3070.4774890551 204306.3690605387 263.4420072006 18.5253248766 281.9673320772 673.5085306100 66.8305464525 57.8900236408 52.8084190999
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98 143.3138195521 3070.2680530999 204306.3711695701 263.4460419232 18.5062403307 281.9522822539 673.4667779706 66.8305466824 57.8900238400 52.8084192816
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99 143.5996384267 3070.3502690101 204306.3733002460 263.4501213575 18.5431483749 281.9932697324 673.5182535422 66.8305469148 57.8900240412 52.8084194652
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100 143.4332465710 3070.1261458307 204306.3754525654 263.4542352328 18.5216620473 281.9758972802 673.4723054704 66.8305471495 57.8900242445 52.8084196506
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Loop time of 0.363578 on 1 procs for 100 steps with 1000 atoms
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Performance: 23.764 ns/day, 1.010 hours/ns, 275.044 timesteps/s
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99.0% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.04388 | 0.04388 | 0.04388 | 0.0 | 12.07
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Neigh | 0.16374 | 0.16374 | 0.16374 | 0.0 | 45.04
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Comm | 0.0078104 | 0.0078104 | 0.0078104 | 0.0 | 2.15
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Output | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.48
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Modify | 0.14291 | 0.14291 | 0.14291 | 0.0 | 39.31
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Other | | 0.003504 | | | 0.96
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Nlocal: 1000 ave 1000 max 1000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1728 ave 1728 max 1728 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 18783 ave 18783 max 18783 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 18783
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Ave neighs/atom = 18.783
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Neighbor list builds = 100
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Dangerous builds not checked
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:00
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