178 lines
23 KiB
Plaintext
178 lines
23 KiB
Plaintext
boundary p p p
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units metal # ev, ps
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atom_style dpd
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read_data data.dpd
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orthogonal box = (-64.5 -64.5 -64.5) to (64.5 64.5 64.5)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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10125 atoms
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reading velocities ...
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10125 velocities
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comm_modify mode single vel yes
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mass 1 125.9
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pair_style dpd/fdt/energy 8.6 245455
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pair_coeff 1 1 0.075 0.022 3.2E-05 8.60
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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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fix 1 all dpd/energy
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fix 2 all nve
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fix 3 all eos/cv 0.00517041
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compute dpdU all dpd
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variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[2]
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thermo 10
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thermo_style custom step temp press pe ke c_dpdU[1] c_dpdU[2] v_totEnergy c_dpdU[4]
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thermo_modify format float %24.16f
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run 1000
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Neighbor list info ...
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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 = 10.6
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ghost atom cutoff = 10.6
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binsize = 5.3, bins = 25 25 25
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair dpd/fdt/energy, perpetual
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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Memory usage per processor = 4.28221 Mbytes
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Step Temp Press PotEng KinEng c_dpdU[1] c_dpdU[2] v_totEnergy c_dpdU[4]
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0 301.4391322267262012 1636.1776395935080473 1188.6488072196075336 394.4722035796053206 0.0000000000000000 15705.1203749972210062 17288.2413857964347699 299.9999999999841407
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10 301.4791572483523510 1486.4422375141214161 1188.7147620806101713 394.5245815119678241 0.0000000000000000 15704.9333817333845218 17288.1727253259632562 299.9960221120699089
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20 301.4275643919337995 1677.9356110821622678 1188.7839634625399867 394.4570655673389865 -0.0000000000000000 15704.9313726932996360 17288.1724017231790640 299.9955485734552667
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30 301.2240988054542186 1452.7304951528922174 1188.8550809767796181 394.1908044563202225 -0.0000000000000000 15705.1281541239713988 17288.1740395570705005 299.9988968405209562
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40 301.1023506886409109 1527.9758363521384581 1188.9264527568634549 394.0314812537677085 -0.0000000000000000 15705.2176639573335706 17288.1755979679655866 300.0001694462812907
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50 301.0409654880461972 1597.1737251233505503 1188.9944523606984603 393.9511507566391515 -0.0000000000000000 15705.2302422249904339 17288.1758453423281026 299.9999653064982112
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60 301.2904978886138565 1610.8630327676828529 1189.0651026961211301 394.2776962691255562 -0.0000000000000000 15704.8336863976528548 17288.1764853628992569 299.9919857290491905
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70 300.8575037843164068 1489.3259312130892340 1189.1295686642290548 393.7110673208617300 0.0000000000000000 15705.3309057198275696 17288.1715417049199459 300.0010992278232607
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80 300.5955830326474825 1449.3896097889576140 1189.1880764967559116 393.3683100440913449 -0.0000000000000000 15705.6086113882302016 17288.1649979290777992 300.0059513551502164
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90 301.0092332775843147 1553.9266324350371633 1189.2470037925056658 393.9096250433288446 -0.0000000000000000 15705.0053942113881931 17288.1620230472217372 299.9940347326859182
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100 301.0478004479094238 1539.2270336322201274 1189.3010269201699884 393.9600951881690207 -0.0000000000000000 15704.9018111045588739 17288.1629332128977694 299.9916385566916119
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110 300.9609384905550655 1500.0429484565015628 1189.3524514939088021 393.8464250502818231 -0.0000000000000000 15704.9716855356964516 17288.1705620798857126 299.9925626482006464
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120 300.9625536631413070 1630.5065919443020448 1189.4006029528841282 393.8485387131116795 0.0000000000000000 15704.9202685123345873 17288.1694101783286897 299.9911580775880680
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130 301.0373750247309772 1539.2267307640188392 1189.4426173625224692 393.9464521696794463 -0.0000000000000000 15704.7780263310032751 17288.1670958632057591 299.9879581026650044
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140 300.7465104415114183 1550.8353679735089372 1189.4887352231000932 393.5658181350790983 0.0000000000000000 15705.1161457332873397 17288.1706990914681228 299.9939749909034958
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150 300.6667173911142186 1634.8987162883267956 1189.5368575067818711 393.4613985788390096 0.0000000000000000 15705.1681543015274656 17288.1664103871480620 299.9946423938894213
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160 300.4684731724561857 1462.9400882126797114 1189.5825022927965620 393.2019703048678139 0.0000000000000000 15705.3867062980680203 17288.1711788957327371 299.9983600613422254
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170 300.1439323338466920 1510.2352578813547552 1189.6305700279476696 392.7772665220106774 -0.0000000000000000 15705.7611546046609874 17288.1689911546200165 300.0051118582463232
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180 300.1074244553407766 1529.6307083879964921 1189.6764977580119194 392.7294912276225318 -0.0000000000000000 15705.7649384723172261 17288.1709274579516205 300.0047089238623812
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190 300.4193298066088573 1546.3205495807169427 1189.7172820166242673 393.1376598363698349 0.0000000000000000 15705.3063729379555298 17288.1613147909483814 299.9954451643527022
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200 300.3353919251508728 1532.5496449337249487 1189.7600175880224924 393.0278162310690391 -0.0000000000000000 15705.3708964914076205 17288.1587303105006868 299.9962707550172922
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210 300.3276568499739483 1504.8178651700850423 1189.7998299597820733 393.0176938818990493 0.0000000000000000 15705.3412005200552812 17288.1587243617359491 299.9953436245502871
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220 300.5768315696972195 1592.5896084568353217 1189.8391466344739911 393.3437713226065284 -0.0000000000000000 15704.9807449702821032 17288.1636629273634753 299.9880321846658262
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230 300.6587445618569063 1672.3049358942282652 1189.8766340798690635 393.4509650976162334 0.0000000000000000 15704.8335074687693123 17288.1611066462537565 299.9848228571169102
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240 300.7517707836825025 1527.1722267937814195 1189.9126240081131982 393.5727019751183207 -0.0000000000000000 15704.6762557172896777 17288.1615817005222198 299.9814952182625802
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250 300.8473715548367409 1589.1847713095232848 1189.9441342461948352 393.6978079843565865 0.0000000000000000 15704.5227722798481409 17288.1647145103997900 299.9782210858571148
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260 300.8450266408959806 1623.1896863377055524 1189.9636161513917614 393.6947393603110186 0.0000000000000000 15704.5073703474117792 17288.1657258591149002 299.9775302202894522
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270 300.6663619570710466 1564.5160171187892502 1189.9764081239700317 393.4609334472908699 0.0000000000000000 15704.7310151116998895 17288.1683566829597112 299.9812899253167302
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280 300.7668534205727155 1618.5400526904256822 1189.9872008155405183 393.5924395618275184 0.0000000000000000 15704.5873443533891987 17288.1669847307566670 299.9781169783825590
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290 300.8462727198648281 1562.6765776748138705 1189.9918265985252219 393.6963700162681334 0.0000000000000000 15704.4791647084566648 17288.1673613232487696 299.9756806168042544
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300 300.8095414073812890 1525.1785808192844343 1189.9873922767767453 393.6483023295390922 0.0000000000000000 15704.5259176693853078 17288.1616122757004632 299.9761279889731327
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310 300.9496330741349652 1566.5597234051326723 1189.9752299662607129 393.8316304464933637 0.0000000000000000 15704.3499992189717887 17288.1568596317265474 299.9723726900589327
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320 301.2370566356514132 1513.6869483705036146 1189.9626455872523820 394.2077614578672069 0.0000000000000000 15703.9850341706151085 17288.1554412157347542 299.9650543775107394
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330 301.3279721508969260 1549.0667862452526151 1189.9513389477854162 394.3267362020338282 0.0000000000000000 15703.8731830581982649 17288.1512582080176799 299.9625537201162615
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340 301.1145736537582707 1414.7930515101757010 1189.9408691169962822 394.0474765890398885 0.0000000000000000 15704.1630721074998291 17288.1514178135366819 299.9677356565827040
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350 301.1651600907369470 1529.8016115175894356 1189.9314470205474663 394.1136755032910628 0.0000000000000000 15704.1043292268568621 17288.1494517506944248 299.9662576716459625
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360 301.0550563185083206 1536.7721716375513097 1189.9200519814730796 393.9695904359920178 0.0000000000000000 15704.2703084691693221 17288.1599508866347605 299.9690811750866146
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370 301.1008976932965311 1522.3385843459491298 1189.9109162496640693 394.0295798208944689 0.0000000000000000 15704.2205298306434997 17288.1610259012013557 299.9677565060027860
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380 301.1656898730701073 1505.0548721701995873 1189.9005648244356053 394.1143687921909873 -0.0000000000000000 15704.1418702597857191 17288.1568038764125959 299.9659906785157091
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390 300.8379322662877371 1740.9151205755633782 1189.8851457594089425 393.6854554509391164 -0.0000000000000000 15704.5870739109432179 17288.1576751212924137 299.9741278188614046
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400 300.8663790447545239 1564.9461156870302148 1189.8690133470406636 393.7226817503371308 0.0000000000000000 15704.5645667319495260 17288.1562618293282867 299.9732593416576947
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410 300.6263441860637045 1564.2840871092375892 1189.8566574093874806 393.4085650033035222 -0.0000000000000000 15704.8886366703736712 17288.1538590830641624 299.9792095875053519
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420 300.5302259436973031 1438.1569922368769312 1189.8406936554461026 393.2827818158640412 0.0000000000000000 15705.0297950433650840 17288.1532705146746594 299.9815165752024768
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430 300.5877786105221503 1503.3641639033021420 1189.8251514530136319 393.3580969454445153 -0.0000000000000000 15704.9625248558968451 17288.1457732543567545 299.9798346272512504
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440 300.7289160804472772 1689.2527029957295781 1189.8035410609209066 393.5427936314976591 -0.0000000000000000 15704.8038337415237038 17288.1501684339418716 299.9764596782894728
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450 300.9487198282456006 1497.3668092174784761 1189.7808137689632986 393.8304353457918978 -0.0000000000000000 15704.5390198927143501 17288.1502690074703423 299.9710227473042323
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460 300.9359942496024019 1625.1573864018473614 1189.7615359247631659 393.8137822755281263 0.0000000000000000 15704.5767067783035600 17288.1520249785935448 299.9713565393225849
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470 301.0000133856357252 1486.1561922844020955 1189.7439269526958014 393.8975596188205941 0.0000000000000000 15704.5163199572089070 17288.1578065287249046 299.9697143418395058
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480 300.8568627175958454 1535.6080526199100404 1189.7237810071803779 393.7102284019064200 -0.0000000000000000 15704.7298885727686866 17288.1638979818562802 299.9732503057675785
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490 301.0608040775520067 1497.3221544489890675 1189.7062242497640909 393.9771121242308709 -0.0000000000000000 15704.4860863739140768 17288.1694227479092660 299.9682362511933889
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500 301.0232592587148019 1517.5854528541185573 1189.6911287485863795 393.9279798589197981 -0.0000000000000000 15704.5425100510510674 17288.1616186585561081 299.9690333355832195
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510 300.7038579923685120 1420.2615974401142012 1189.6747661513456933 393.5100018730125839 -0.0000000000000000 15704.9716744568013382 17288.1564424811585923 299.9768186576548032
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520 300.5917863355052759 1537.4862082427125642 1189.6604754398761088 393.3633415734188361 -0.0000000000000000 15705.1390892093895673 17288.1629062226857059 299.9795694302102902
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530 300.4751352158504574 1481.1071694751785799 1189.6453243069920518 393.2106884527693751 -0.0000000000000000 15705.3053530714041699 17288.1613658311653126 299.9823181268525900
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540 300.5380123640739498 1547.3461372766387285 1189.6261485232855648 393.2929713568877332 0.0000000000000000 15705.2452458598490921 17288.1643657400236407 299.9808112190538623
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550 300.4253885005187499 1544.3485889749688340 1189.6033595464525661 393.1455884232119047 0.0000000000000000 15705.4200593467012368 17288.1690073163663328 299.9835860164698147
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560 300.3263552442091395 1556.5150300058239736 1189.5759163336820166 393.0159905619271399 0.0000000000000000 15705.5750488783432957 17288.1669557739514858 299.9861837797674298
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570 300.1977324643196994 1511.2320626303924200 1189.5441090918316149 392.8476709710408272 0.0000000000000000 15705.7700134401693504 17288.1617935030408262 299.9896761688500533
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580 300.3543631005173893 1588.9566243200420104 1189.5094471319723652 393.0526424747489500 -0.0000000000000000 15705.5976430422142585 17288.1597326489354600 299.9859298211932810
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590 300.5019108864805730 1504.4406939723210144 1189.4809412920112663 393.2457278908070748 -0.0000000000000000 15705.4306152855297114 17288.1572844683469157 299.9823573257918952
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600 300.4791158523048011 1540.4690749004137160 1189.4551948503108179 393.2158976318902432 0.0000000000000000 15705.4914114063831221 17288.1625038885831600 299.9832002920041418
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610 300.5939139841890437 1368.0565839211083130 1189.4252547652597514 393.3661258776945715 0.0000000000000000 15705.3732852337052464 17288.1646658766585460 299.9807742697515209
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620 300.7674247480806002 1483.2566452708929319 1189.3941250938437406 393.5931872179773450 0.0000000000000000 15705.1789842209145718 17288.1662965327341226 299.9766963671719395
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630 300.7920034341022415 1543.0699124130630935 1189.3598279316649950 393.6253516166883628 -0.0000000000000000 15705.1821846865786938 17288.1673642349305737 299.9762538437231001
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640 300.8032734267029014 1423.2549819291609765 1189.3293074476887341 393.6400998638143278 -0.0000000000000000 15705.1986701098048798 17288.1680774213091354 299.9762118202993975
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650 300.7516995878240209 1542.6559695158514387 1189.3021161045703593 393.5726088061028349 0.0000000000000000 15705.2963824473390559 17288.1711073580117954 299.9775656396504360
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660 300.8699697098108459 1675.5121937767842155 1189.2687179804192965 393.7273806013012063 0.0000000000000000 15705.1781614686860848 17288.1742600504076108 299.9750492262035095
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670 301.0255004186899441 1520.7397686587889893 1189.2284265783694082 393.9309127074436105 0.0000000000000000 15705.0194154727287241 17288.1787547585408902 299.9715123049731460
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680 301.1071983488761248 1651.9751417063253029 1189.1858967311388824 394.0378250459656897 0.0000000000000000 15704.9584701329349627 17288.1821919100402738 299.9699481289110281
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690 301.0027086454255141 1496.1607274163641250 1189.1436949551202815 393.9010867158522160 0.0000000000000000 15705.1390813360922039 17288.1838630070633371 299.9731939774292755
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700 300.9009090279178622 1551.8182127127668082 1189.0993919251338866 393.7678687121206735 -0.0000000000000000 15705.3115540452217829 17288.1788146824765136 299.9761043445070641
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710 301.2325536720837817 1678.1546953970841969 1189.0528341066981284 394.2018687459686817 0.0000000000000000 15704.9235173995584773 17288.1782202522263105 299.9683013583346565
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720 301.2122298224125529 1524.1415452491437463 1189.0046957644283339 394.1752723525083866 0.0000000000000000 15704.9953504895402148 17288.1753186064779584 299.9693315350040734
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730 301.0763282392692304 1547.1987029633176007 1188.9602551214045434 393.9974275034455218 0.0000000000000000 15705.2119928705469647 17288.1696754953954951 299.9732715774840699
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740 301.3262401480515109 1544.7045314021493141 1188.9131307177485724 394.3244696516559884 0.0000000000000000 15704.9296076272603386 17288.1672079966665478 299.9674666811455950
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750 301.5740779122830872 1591.1785078054849691 1188.8637580645940943 394.6487975126887591 0.0000000000000000 15704.6521404470349808 17288.1646960243160720 299.9616008527092959
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760 301.4385361878655658 1547.3218422039212783 1188.8113669183098864 394.4714235854451658 0.0000000000000000 15704.8763786124927719 17288.1591691162466304 299.9656339783693966
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770 301.6110125684815557 1494.5039561806624988 1188.7581685915934031 394.6971313010441236 0.0000000000000000 15704.6953595579507237 17288.1506594505881367 299.9619855799396646
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780 301.8360352039435384 1588.1458619705304045 1188.7039178696477393 394.9916026067776329 0.0000000000000000 15704.4617070838321524 17288.1572275602593436 299.9572350302976247
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790 302.1008324754310479 1545.4409171812180830 1188.6491103416560691 395.3381241828382144 0.0000000000000000 15704.1751923936917592 17288.1624269181847922 299.9513959104630771
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800 301.9660372380565718 1563.9565804790738639 1188.5964649891604950 395.1617271307158035 0.0000000000000000 15704.4063124560707365 17288.1645045759469212 299.9555810527747326
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810 302.0507207347627059 1511.4560763489960209 1188.5468477146607711 395.2725464702810427 0.0000000000000000 15704.3505979898400255 17288.1699921747822373 299.9541551776507617
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820 302.4700213214913447 1458.5135514273563331 1188.4981381693974072 395.8212556746476025 0.0000000000000000 15703.8537761962070363 17288.1731700402524439 299.9441803241177809
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830 302.2853997979336214 1496.2544527963145811 1188.4496917372191547 395.5796544641873993 0.0000000000000000 15704.1464516793694202 17288.1757978807763720 299.9494768794834840
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840 302.0840465730901201 1518.8301331998702608 1188.3994383226179252 395.3161576523596636 0.0000000000000000 15704.4564021812439023 17288.1719981562200701 299.9550476592922337
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850 301.8910942560260082 1469.8827850510904227 1188.3489956121347859 395.0636545180259986 0.0000000000000000 15704.7627679631386854 17288.1754180932985037 299.9606927700136794
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860 301.7284384160518016 1657.6802015862315329 1188.3052233777652873 394.8507982536592635 0.0000000000000000 15705.0246544022065791 17288.1806760336330626 299.9652835238807711
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870 301.6331619894114624 1501.5829953208508414 1188.2628815714099346 394.7261166912875865 0.0000000000000000 15705.1980055648327834 17288.1870038275301340 299.9682811831179947
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880 301.3703918424367316 1499.1595903074555736 1188.2195190931643083 394.3822478705861272 0.0000000000000000 15705.5868298250898079 17288.1885967888410960 299.9755099056964127
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890 301.4157954313303662 1598.8758859042509357 1188.1845892608291706 394.4416643558612918 0.0000000000000000 15705.5638481192290783 17288.1901017359195976 299.9745322513492738
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900 301.4752150615486812 1621.2148728756842502 1188.1517520946144941 394.5194226492021699 0.0000000000000000 15705.5181455608308170 17288.1893203046492999 299.9733125337182287
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910 301.4308816315937634 1538.4823217911621214 1188.1159856659228353 394.4614066057064861 0.0000000000000000 15705.6160570713091147 17288.1934493429398572 299.9748317405192779
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920 301.4323110133492492 1594.7193046491240693 1188.0835779842032025 394.4632771371357762 0.0000000000000000 15705.6544576464475540 17288.2013127677855664 299.9751127806913473
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930 301.4801256941949532 1387.6885377097596574 1188.0464206196900250 394.5258488489680531 0.0000000000000000 15705.6258377843460039 17288.1981072530033998 299.9740698440912183
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940 301.8075611840245074 1534.2487040663797870 1188.0124217312888959 394.9543406584059539 0.0000000000000000 15705.2331319202457962 17288.1998943099388271 299.9660570413491882
|
|
950 301.6915970126175353 1567.7725992489226883 1187.9790455470049437 394.8025864986415172 0.0000000000000000 15705.4221432087451831 17288.2037752543910756 299.9694678653152096
|
|
960 301.6392594677008105 1504.8502165144939227 1187.9439133338107695 394.7340960325207675 0.0000000000000000 15705.5330682989206252 17288.2110776652516506 299.9711546356285226
|
|
970 301.6049535791644871 1514.0198965433535250 1187.9094123369409317 394.6892023276234909 0.0000000000000000 15705.6099784820144123 17288.2085931465771864 299.9722547114341751
|
|
980 301.2982841679706780 1634.1208149125800446 1187.8768454876478700 394.2878856256065205 0.0000000000000000 15706.0463883383199573 17288.2111194515746320 299.9802110109068849
|
|
990 301.2573007350166563 1489.7316698898262075 1187.8432331161866387 394.2342534877078606 0.0000000000000000 15706.1441971863041545 17288.2216837901978579 299.9819468620868292
|
|
1000 301.3195135766228532 1562.6587211933931485 1187.8034267774903583 394.3156670604516307 0.0000000000000000 15706.0974511956701463 17288.2165450336106005 299.9807651637235040
|
|
Loop time of 17.0881 on 1 procs for 1000 steps with 10125 atoms
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Performance: 5.056 ns/day, 4.747 hours/ns, 58.520 timesteps/s
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100.0% 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 | 8.0541 | 8.0541 | 8.0541 | 0.0 | 47.13
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Neigh | 8.1306 | 8.1306 | 8.1306 | 0.0 | 47.58
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Comm | 0.39415 | 0.39415 | 0.39415 | 0.0 | 2.31
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Output | 0.01103 | 0.01103 | 0.01103 | 0.0 | 0.06
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Modify | 0.24061 | 0.24061 | 0.24061 | 0.0 | 1.41
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Other | | 0.2576 | | | 1.51
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Nlocal: 10125 ave 10125 max 10125 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5824 ave 5824 max 5824 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 114682 ave 114682 max 114682 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 114682
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Ave neighs/atom = 11.3266
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Neighbor list builds = 1000
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Dangerous builds not checked
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Total wall time: 0:00:17
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