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lammps/examples/USER/dpd/dpde-vv/log.dpde.vv.reference
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log.dpde.vv.reference
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boundary p p p
units metal # ev, ps
atom_style dpd
read_data data.dpd
orthogonal box = (-64.5 -64.5 -64.5) to (64.5 64.5 64.5)
1 by 1 by 1 MPI processor grid
reading atoms ...
10125 atoms
reading velocities ...
10125 velocities
comm_modify mode single vel yes
mass 1 125.9
pair_style dpd/fdt/energy 8.6 245455
pair_coeff 1 1 0.075 0.022 3.2E-05 8.60
neighbor 2.0 bin
neigh_modify every 1 delay 0 check no once no
timestep 0.001
fix 1 all dpd/energy
fix 2 all nve
fix 3 all eos/cv 0.00517041
compute dpdU all dpd
variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[2]
thermo 10
thermo_style custom step temp press pe ke c_dpdU[1] c_dpdU[2] v_totEnergy c_dpdU[4]
thermo_modify format float %24.16f
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.6
ghost atom cutoff = 10.6
binsize = 5.3 -> bins = 25 25 25
Memory usage per processor = 3.36353 Mbytes
Step Temp Press PotEng KinEng dpdU[1] dpdU[2] totEnerg dpdU[4]
0 301.4391322267262012 1636.1776395935087294 1188.6488072196075336 394.4722035796053206 7852.5601874986105031 7852.5601874986105031 17288.2413857964347699 299.9999999999841407
10 301.4791572483523510 1486.4422375141180055 1188.7147620806101713 394.5245815119678241 7852.5601874999802021 7852.3731942333779443 17288.1727253259377903 299.9960221120699089
20 301.4275643919337426 1677.9356110821624952 1188.7839634625399867 394.4570655673388728 7852.5601874999938445 7852.3711851933012440 17288.1724017231754260 299.9955485734552099
30 301.2240988054542186 1452.7304951528913080 1188.8550809767796181 394.1908044563202225 7852.5601875000002110 7852.5679666239848302 17288.1740395570850524 299.9988968405210130
40 301.1023506886409109 1527.9758363521398223 1188.9264527568634549 394.0314812537677085 7852.5601874999947540 7852.6574764573806533 17288.1755979680056043 300.0001694462812338
50 301.0409654880461972 1597.1737251233491861 1188.9944523606984603 393.9511507566391515 7852.5601875000029395 7852.6700547249911324 17288.1758453423317405 299.9999653064982681
60 301.2904978886139133 1610.8630327676821707 1189.0651026961211301 394.2776962691256131 7852.5601874999829306 7852.2734988976435488 17288.1764853628737910 299.9919857290491905
70 300.8575037843164068 1489.3259312130885519 1189.1295686642288274 393.7110673208617300 7852.5601874999856591 7852.7707182199101226 17288.1715417049854295 300.0010992278233743
80 300.5955830326474825 1449.3896097889601151 1189.1880764967559116 393.3683100440913449 7852.5601875000411383 7853.0484238882281716 17288.1649979291178170 300.0059513551503301
90 301.0092332775843147 1553.9266324350323885 1189.2470037925056658 393.9096250433288446 7852.5601875000420478 7852.4452067113825251 17288.1620230472581170 299.9940347326859182
100 301.0478004479094238 1539.2270336322208095 1189.3010269201699884 393.9600951881690207 7852.5601875000074870 7852.3416236045995902 17288.1629332129450631 299.9916385566916119
110 300.9609384905551224 1500.0429484565033817 1189.3524514939088021 393.8464250502818800 7852.5601874999983920 7852.4114980357189779 17288.1705620799075405 299.9925626482005327
120 300.9625536631413070 1630.5065919443020448 1189.4006029528841282 393.8485387131116795 7852.5601875000575092 7852.3600810123671181 17288.1694101784196391 299.9911580775880680
130 301.0373750247309204 1539.2267307640177023 1189.4426173625224692 393.9464521696793895 7852.5601874999993015 7852.2178388309775983 17288.1670958631802932 299.9879581026651181
140 300.7465104415114183 1550.8353679735098467 1189.4887352230998658 393.5658181350790983 7852.5601874999920256 7852.5559582333216895 17288.1706990914935886 299.9939749909034958
150 300.6667173911142186 1634.8987162883261135 1189.5368575067818711 393.4613985788390096 7852.5601874999920256 7852.6079668015609059 17288.1664103871735279 299.9946423938895350
160 300.4684731724561289 1462.9400882126756187 1189.5825022927965620 393.2019703048677002 7852.5601874999847496 7852.8265187980177870 17288.1711788956672535 299.9983600613423960
170 300.1439323338467489 1510.2352578813565742 1189.6305700279476696 392.7772665220107342 7852.5601874999802021 7853.2009671047326265 17288.1689911546709482 300.0051118582463232
180 300.1074244553407766 1529.6307083879921720 1189.6764977580119194 392.7294912276225318 7852.5601874999729262 7853.2047509722533505 17288.1709274578606710 300.0047089238623812
190 300.4193298066089710 1546.3205495807171701 1189.7172820166240399 393.1376598363700055 7852.5601874999847496 7852.7461854379362194 17288.1613147909156396 299.9954451643528159
200 300.3353919251508728 1532.5496449337256308 1189.7600175880224924 393.0278162310690391 7852.5601874999683787 7852.8107089913455638 17288.1587303104060993 299.9962707550171785
210 300.3276568499738914 1504.8178651700854971 1189.7998299597820733 393.0176938818989925 7852.5601875000156724 7852.7810130200659842 17288.1587243617614149 299.9953436245502871
220 300.5768315696972195 1592.5896084568337301 1189.8391466344737637 393.3437713226065284 7852.5601875000329528 7852.4205574703573802 17288.1636629274726147 299.9880321846658831
230 300.6587445618569063 1672.3049358942298568 1189.8766340798690635 393.4509650976162334 7852.5601874999847496 7852.2733199687863817 17288.1611066462573945 299.9848228571166828
240 300.7517707836824457 1527.1722267937798279 1189.9126240081129708 393.5727019751182638 7852.5601875000065775 7852.1160682173085661 17288.1615817005440476 299.9814952182625802
250 300.8473715548367409 1589.1847713095273775 1189.9441342461950626 393.6978079843565865 7852.5601875000047585 7851.9625847797897222 17288.1647145103452203 299.9782210858571148
260 300.8450266408960942 1623.1896863377055524 1189.9636161513915340 393.6947393603111891 7852.5601874999820211 7851.9471828473979258 17288.1657258590821584 299.9775302202895659
270 300.6663619570709898 1564.5160171187867491 1189.9764081239700317 393.4609334472908131 7852.5601875000193104 7852.1708276117251444 17288.1683566830033669 299.9812899253168439
280 300.7668534205726587 1618.5400526904272738 1189.9872008155407457 393.5924395618274616 7852.5601875000184009 7852.0271568534708422 17288.1669847308585304 299.9781169783826158
290 300.8462727198648281 1562.6765776748161443 1189.9918265985252219 393.6963700162681334 7852.5601875000211294 7851.9189772084137076 17288.1673613232269417 299.9756806168044818
300 300.8095414073813458 1525.1785808192823879 1189.9873922767765180 393.6483023295391490 7852.5601875000020300 7851.9657301693559930 17288.1616122756749974 299.9761279889730758
310 300.9496330741350221 1566.5597234051313080 1189.9752299662607129 393.8316304464934774 7852.5601875000056680 7851.7898117189633922 17288.1568596317229094 299.9723726900591032
320 301.2370566356515269 1513.6869483705045241 1189.9626455872523820 394.2077614578673774 7852.5601874999929350 7851.4248466706330873 17288.1554412157456682 299.9650543775110236
330 301.3279721508966986 1549.0667862452532972 1189.9513389477854162 394.3267362020335440 7852.5601874999929350 7851.3129955581916875 17288.1512582080031279 299.9625537201162615
340 301.1145736537582707 1414.7930515101752462 1189.9408691169965095 394.0474765890398885 7852.5601874999993015 7851.6028846074832472 17288.1514178135184920 299.9677356565828745
350 301.1651600907369470 1529.8016115175878440 1189.9314470205474663 394.1136755032910628 7852.5601874999929350 7851.5441417268766600 17288.1494517507089768 299.9662576716460194
360 301.0550563185082638 1536.7721716375513097 1189.9200519814728523 393.9695904359919041 7852.5601875000074870 7851.7101209691463737 17288.1599508866202086 299.9690811750865009
370 301.1008976932965311 1522.3385843459493572 1189.9109162496640693 394.0295798208944689 7852.5601875000211294 7851.6603423306560217 17288.1610259012340975 299.9677565060027860
380 301.1656898730701073 1505.0548721701966315 1189.9005648244356053 394.1143687921909873 7852.5601875000056680 7851.5816827598300733 17288.1568038764598896 299.9659906785156522
390 300.8379322662877371 1740.9151205755611045 1189.8851457594089425 393.6854554509391164 7852.5601875000238579 7852.0268864110385039 17288.1576751214088290 299.9741278188615752
400 300.8663790447544670 1564.9461156870268042 1189.8690133470406636 393.7226817503370171 7852.5601875000411383 7852.0043792319993372 17288.1562618294192362 299.9732593416579789
410 300.6263441860636476 1564.2840871092398629 1189.8566574093874806 393.4085650033034653 7852.5601874999892971 7852.3284491703716412 17288.1538590830532485 299.9792095875052951
420 300.5302259436974168 1438.1569922368742027 1189.8406936554465574 393.2827818158641549 7852.5601875000302243 7852.4696075433648730 17288.1532705147074012 299.9815165752025337
430 300.5877786105220366 1503.3641639033023694 1189.8251514530138593 393.3580969454443448 7852.5601874999802021 7852.4023373559457468 17288.1457732543858583 299.9798346272511935
440 300.7289160804472772 1689.2527029957309423 1189.8035410609209066 393.5427936314976591 7852.5601875000029395 7852.2436462415207643 17288.1501684339418716 299.9764596782897570
450 300.9487198282456575 1497.3668092174807498 1189.7808137689632986 393.8304353457919547 7852.5601874999938445 7851.9788323927423335 17288.1502690074921702 299.9710227473042323
460 300.9359942496023450 1625.1573864018453150 1189.7615359247629385 393.8137822755280695 7852.5601875000147629 7852.0165192783370003 17288.1520249786408385 299.9713565393226986
470 301.0000133856357252 1486.1561922844025503 1189.7439269526958014 393.8975596188205941 7852.5601874999656502 7851.9561324572259764 17288.1578065287103527 299.9697143418395626
480 300.8568627175956749 1535.6080526199089036 1189.7237810071801505 393.7102284019061926 7852.5601874999601932 7852.1697010727639281 17288.1638979818089865 299.9732503057674649
490 301.0608040775521204 1497.3221544489865664 1189.7062242497636362 393.9771121242310414 7852.5601874999974825 7851.9258988739020424 17288.1694227478947141 299.9682362511933320
500 301.0232592587148019 1517.5854528541199215 1189.6911287485859248 393.9279798589197981 7852.5601875000247674 7851.9823225510317570 17288.1616186585597461 299.9690333355835037
510 300.7038579923686257 1420.2615974401126095 1189.6747661513456933 393.5100018730127545 7852.5601874999674692 7852.4114869568056747 17288.1564424811294884 299.9768186576545759
520 300.5917863355051622 1537.4862082427132464 1189.6604754398758814 393.3633415734186656 7852.5601875000029395 7852.5789017095057716 17288.1629062228021212 299.9795694302102333
530 300.4751352158504574 1481.1071694751813084 1189.6453243069920518 393.2106884527693751 7852.5601874999811116 7852.7451655714030494 17288.1613658311471227 299.9823181268525900
540 300.5380123640740635 1547.3461372766362274 1189.6261485232855648 393.2929713568878469 7852.5601875000375003 7852.6850583598343292 17288.1643657400454686 299.9808112190538054
550 300.4253885005188067 1544.3485889749679245 1189.6033595464525661 393.1455884232119615 7852.5601874999756546 7852.8598718466746504 17288.1690073163154011 299.9835860164698147
560 300.3263552442091964 1556.5150300058239736 1189.5759163336824713 393.0159905619271967 7852.5601875000111249 7853.0148613782694156 17288.1669557738896401 299.9861837797674866
570 300.1977324643196994 1511.2320626303899189 1189.5441090918313876 392.8476709710408272 7852.5601875000102154 7853.2098259401755058 17288.1617935030590161 299.9896761688499964
580 300.3543631005174461 1588.9566243200406461 1189.5094471319723652 393.0526424747490069 7852.5601875000156724 7853.0374555421631158 17288.1597326488990802 299.9859298211932810
590 300.5019108864805730 1504.4406939723223786 1189.4809412920112663 393.2457278908070748 7852.5601874999874781 7852.8704277855331384 17288.1572844683396397 299.9823573257917815
600 300.4791158523048011 1540.4690749004166719 1189.4551948503105905 393.2158976318902432 7852.5601875000220389 7852.9312239063829111 17288.1625038886049879 299.9832002920041987
610 300.5939139841889869 1368.0565839211092225 1189.4252547652592966 393.3661258776944578 7852.5601874999574648 7852.8130977336268188 17288.1646658765384927 299.9807742697515778
620 300.7674247480806002 1483.2566452708949782 1189.3941250938435132 393.5931872179773450 7852.5601875000193104 7852.6187967208716145 17288.1662965327122947 299.9766963671718258
630 300.7920034341022983 1543.0699124130626387 1189.3598279316652224 393.6253516166884765 7852.5601875000302243 7852.6219971866230480 17288.1673642350069713 299.9762538437231001
640 300.8032734267029014 1423.2549819291627955 1189.3293074476887341 393.6400998638143278 7852.5601874999847496 7852.6384826097773839 17288.1680774212654796 299.9762118202994543
650 300.7516995878240778 1542.6559695158528029 1189.3021161045703593 393.5726088061028918 7852.5601874999720167 7852.7361949473252025 17288.1711073579717777 299.9775656396504928
660 300.8699697098109596 1675.5121937767828513 1189.2687179804188418 393.7273806013013768 7852.5601874999802021 7852.6179739687167967 17288.1742600504185248 299.9750492262036232
670 301.0255004186899441 1520.7397686587880798 1189.2284265783687260 393.9309127074436105 7852.5601874999847496 7852.4592279727139612 17288.1787547585117863 299.9715123049731460
680 301.1071983488761248 1651.9751417063259851 1189.1858967311384276 394.0378250459656897 7852.5601875000002110 7852.3982826328629017 17288.1821919099675142 299.9699481289110281
690 301.0027086454254572 1496.1607274163652619 1189.1436949551207363 393.9010867158521592 7852.5601875000293148 7852.5788938360929023 17288.1838630070960789 299.9731939774295597
700 300.9009090279178054 1551.8182127127645344 1189.0993919251336592 393.7678687121206167 7852.5601875000102154 7852.7513665452243004 17288.1788146824910655 299.9761043445071209
710 301.2325536720837249 1678.1546953970862432 1189.0528341066979010 394.2018687459686248 7852.5601874999956635 7852.3633298995819132 17288.1782202522445004 299.9683013583347133
720 301.2122298224125529 1524.1415452491380620 1189.0046957644281065 394.1752723525083866 7852.5601875000093059 7852.4351629896154918 17288.1753186065616319 299.9693315350040166
730 301.0763282392692872 1547.1987029633148722 1188.9602551214052255 393.9974275034455786 7852.5601874999883876 7852.6518053705112834 17288.1696754953518393 299.9732715774841267
740 301.3262401480514541 1544.7045314021531794 1188.9131307177485724 394.3244696516559316 7852.5601874999965730 7852.3694201272992359 17288.1672079966992897 299.9674666811456518
750 301.5740779122830872 1591.1785078054831502 1188.8637580645940943 394.6487975126887591 7852.5601875000029395 7852.0919529470393172 17288.1646960243233480 299.9616008527093527
760 301.4385361878656227 1547.3218422039205961 1188.8113669183101138 394.4714235854452795 7852.5601874999838401 7852.3161911124070684 17288.1591691161447670 299.9656339783694534
770 301.6110125684814989 1494.5039561806663642 1188.7581685915927210 394.6971313010440667 7852.5601875000083965 7852.1351720579086759 17288.1506594505553949 299.9619855799394941
780 301.8360352039435384 1588.1458619705329056 1188.7039178696472845 394.9916026067776329 7852.5601874999956635 7851.9015195838410364 17288.1572275602629816 299.9572350302978521
790 302.1008324754312184 1545.4409171812194472 1188.6491103416556143 395.3381241828384418 7852.5601875000138534 7851.6150048936606254 17288.1624269181702402 299.9513959104631340
800 301.9660372380566855 1563.9565804790699985 1188.5964649891607223 395.1617271307159172 7852.5601874999874781 7851.8461249560641591 17288.1645045759287314 299.9555810527747326
810 302.0507207347627627 1511.4560763489942019 1188.5468477146607711 395.2725464702810996 7852.5601875000120344 7851.7904104899025697 17288.1699921748586348 299.9541551776504775
820 302.4700213214912878 1458.5135514273586068 1188.4981381693974072 395.8212556746475457 7852.5601875000202199 7851.2935886962222867 17288.1731700402888237 299.9441803241180651
830 302.2853997979336782 1496.2544527963116252 1188.4496917372189273 395.5796544641875130 7852.5601875000447762 7851.5862641793482908 17288.1757978808018379 299.9494768794835977
840 302.0840465730900632 1518.8301331998704882 1188.3994383226181526 395.3161576523595500 7852.5601875000038490 7851.8962146812327774 17288.1719981562127941 299.9550476592922337
850 301.8910942560262356 1469.8827850510886037 1188.3489956121345585 395.0636545180262829 7852.5601874999829306 7852.2025804631475694 17288.1754180932912277 299.9606927700139067
860 301.7284384160518016 1657.6802015862324424 1188.3052233777652873 394.8507982536592635 7852.5601875000093059 7852.4644669022700327 17288.1806760337058222 299.9652835238809416
870 301.6331619894115192 1501.5829953208531151 1188.2628815714099346 394.7261166912876433 7852.5601875000202199 7852.6378180648598573 17288.1870038275774277 299.9682811831179379
880 301.3703918424367885 1499.1595903074523903 1188.2195190931643083 394.3822478705862409 7852.5601874999956635 7853.0266423250850494 17288.1885967888301820 299.9755099056965264
890 301.4157954313302525 1598.8758859042497988 1188.1845892608291706 394.4416643558611213 7852.5601875000065775 7853.0036606192506952 17288.1901017359487014 299.9745322513491601
900 301.4752150615485107 1621.2148728756792480 1188.1517520946140394 394.5194226492019425 7852.5601874999711072 7852.9579580608560718 17288.1893203046420240 299.9733125337182855
910 301.4308816315937634 1538.4823217911609845 1188.1159856659228353 394.4614066057064861 7852.5601875000002110 7853.0558695713280031 17288.1934493429580471 299.9748317405193916
920 301.4323110133493628 1594.7193046491199766 1188.0835779842025204 394.4632771371358899 7852.5601875000202199 7853.0942701464355196 17288.2013127677928424 299.9751127806910631
930 301.4801256941950101 1387.6885377097628407 1188.0464206196893429 394.5258488489681099 7852.5601875000229484 7853.0656502842966802 17288.1981072529779340 299.9740698440909341
940 301.8075611840245074 1534.2487040663784228 1188.0124217312882138 394.9543406584059539 7852.5601874999701977 7852.6729444202828745 17288.1998943099461030 299.9660570413493588
950 301.6915970126173647 1567.7725992489251894 1187.9790455470047164 394.8025864986412898 7852.5601875000274958 7852.8619557087586145 17288.2037752544347313 299.9694678653150959
960 301.6392594677008674 1504.8502165144939227 1187.9439133338109968 394.7340960325208243 7852.5601874999711072 7852.9728807988849439 17288.2110776651898050 299.9711546356286362
970 301.6049535791644871 1514.0198965433546618 1187.9094123369411591 394.6892023276234909 7852.5601874999765641 7853.0497909819905544 17288.2085931465298927 299.9722547114341751
980 301.2982841679705643 1634.1208149125827731 1187.8768454876480973 394.2878856256063500 7852.5601874999856591 7853.4862008383497596 17288.2111194515891839 299.9802110109069986
990 301.2573007350167700 1489.7316698898248433 1187.8432331161866387 394.2342534877080311 7852.5601875000047585 7853.5840096862739301 17288.2216837901723920 299.9819468620867724
1000 301.3195135766228532 1562.6587211933881463 1187.8034267774901309 394.3156670604516307 7852.5601874999356369 7853.5372636956635688 17288.2165450335414789 299.9807651637231629
Loop time of 13.772 on 1 procs for 1000 steps with 10125 atoms
Performance: 6.274 ns/day, 3.826 hours/ns, 72.611 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.7733 | 6.7733 | 6.7733 | 0.0 | 49.18
Neigh | 6.3694 | 6.3694 | 6.3694 | 0.0 | 46.25
Comm | 0.36819 | 0.36819 | 0.36819 | 0.0 | 2.67
Output | 0.008424 | 0.008424 | 0.008424 | 0.0 | 0.06
Modify | 0.20221 | 0.20221 | 0.20221 | 0.0 | 1.47
Other | | 0.05047 | | | 0.37
Nlocal: 10125 ave 10125 max 10125 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5824 ave 5824 max 5824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 114682 ave 114682 max 114682 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 114682
Ave neighs/atom = 11.3266
Neighbor list builds = 1000
Dangerous builds not checked
Total wall time: 0:00:13
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