174 lines
23 KiB
Plaintext
174 lines
23 KiB
Plaintext
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 c_dpdU[1] c_dpdU[2] v_totEnergy c_dpdU[4]
|
|
0 301.4391322267262012 1636.1776395935085020 1188.6488072196075336 394.4722035796053206 7852.5601874986105031 7852.5601874986105031 17288.2413857964347699 299.9999999999841407
|
|
10 301.4791572483523510 1486.4422375141198245 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 1452.7304951528931269 1188.8550809767796181 394.1908044563202225 7852.5601875000002110 7852.5679666239848302 17288.1740395570850524 299.9988968405210130
|
|
40 301.1023506886409677 1527.9758363521380033 1188.9264527568634549 394.0314812537677653 7852.5601874999947540 7852.6574764573806533 17288.1755979680056043 300.0001694462812338
|
|
50 301.0409654880461972 1597.1737251233498682 1188.9944523606982330 393.9511507566391515 7852.5601875000029395 7852.6700547249911324 17288.1758453423317405 299.9999653064982681
|
|
60 301.2904978886139133 1610.8630327676828529 1189.0651026961211301 394.2776962691256131 7852.5601874999829306 7852.2734988976435488 17288.1764853628737910 299.9919857290491905
|
|
70 300.8575037843163500 1489.3259312130880971 1189.1295686642290548 393.7110673208616731 7852.5601874999856591 7852.7707182199101226 17288.1715417049854295 300.0010992278233175
|
|
80 300.5955830326474825 1449.3896097889587509 1189.1880764967559116 393.3683100440913449 7852.5601875000411383 7853.0484238882281716 17288.1649979291178170 300.0059513551503301
|
|
90 301.0092332775843147 1553.9266324350364812 1189.2470037925052111 393.9096250433288446 7852.5601875000420478 7852.4452067113825251 17288.1620230472581170 299.9940347326859182
|
|
100 301.0478004479094238 1539.2270336322194453 1189.3010269201699884 393.9600951881690207 7852.5601875000074870 7852.3416236045995902 17288.1629332129450631 299.9916385566916119
|
|
110 300.9609384905550087 1500.0429484565006533 1189.3524514939088021 393.8464250502817663 7852.5601874999983920 7852.4114980357189779 17288.1705620799075405 299.9925626482005327
|
|
120 300.9625536631411933 1630.5065919443034090 1189.4006029528841282 393.8485387131115658 7852.5601875000575092 7852.3600810123671181 17288.1694101784196391 299.9911580775880680
|
|
130 301.0373750247310340 1539.2267307640183844 1189.4426173625224692 393.9464521696795032 7852.5601874999993015 7852.2178388309775983 17288.1670958631802932 299.9879581026651749
|
|
140 300.7465104415114752 1550.8353679735087098 1189.4887352231000932 393.5658181350791551 7852.5601874999920256 7852.5559582333216895 17288.1706990914935886 299.9939749909034958
|
|
150 300.6667173911141617 1634.8987162883277051 1189.5368575067818711 393.4613985788388959 7852.5601874999920256 7852.6079668015609059 17288.1664103871735279 299.9946423938895350
|
|
160 300.4684731724562425 1462.9400882126803936 1189.5825022927965620 393.2019703048678707 7852.5601874999847496 7852.8265187980177870 17288.1711788956672535 299.9983600613423960
|
|
170 300.1439323338466920 1510.2352578813552100 1189.6305700279478970 392.7772665220106774 7852.5601874999802021 7853.2009671047335360 17288.1689911546709482 300.0051118582463232
|
|
180 300.1074244553407198 1529.6307083879951279 1189.6764977580119194 392.7294912276224181 7852.5601874999729262 7853.2047509722533505 17288.1709274578606710 300.0047089238623812
|
|
190 300.4193298066089142 1546.3205495807171701 1189.7172820166240399 393.1376598363699486 7852.5601874999847496 7852.7461854379371289 17288.1613147909156396 299.9954451643528728
|
|
200 300.3353919251508728 1532.5496449337254035 1189.7600175880224924 393.0278162310690391 7852.5601874999683787 7852.8107089913455638 17288.1587303104060993 299.9962707550171785
|
|
210 300.3276568499739483 1504.8178651700843602 1189.7998299597820733 393.0176938818990493 7852.5601875000156724 7852.7810130200659842 17288.1587243617614149 299.9953436245502871
|
|
220 300.5768315696971626 1592.5896084568344122 1189.8391466344742184 393.3437713226064716 7852.5601875000329528 7852.4205574703573802 17288.1636629274726147 299.9880321846658831
|
|
230 300.6587445618569063 1672.3049358942289473 1189.8766340798690635 393.4509650976162334 7852.5601874999847496 7852.2733199687863817 17288.1611066462573945 299.9848228571166828
|
|
240 300.7517707836825025 1527.1722267937811921 1189.9126240081129708 393.5727019751183207 7852.5601875000065775 7852.1160682173085661 17288.1615817005440476 299.9814952182625802
|
|
250 300.8473715548367409 1589.1847713095248764 1189.9441342461948352 393.6978079843565865 7852.5601875000047585 7851.9625847797888127 17288.1647145103452203 299.9782210858571148
|
|
260 300.8450266408960942 1623.1896863377055524 1189.9636161513917614 393.6947393603111891 7852.5601874999820211 7851.9471828473988353 17288.1657258590821584 299.9775302202895659
|
|
270 300.6663619570709898 1564.5160171187899323 1189.9764081239700317 393.4609334472908131 7852.5601875000193104 7852.1708276117251444 17288.1683566830033669 299.9812899253168439
|
|
280 300.7668534205726019 1618.5400526904263643 1189.9872008155405183 393.5924395618274048 7852.5601875000184009 7852.0271568534708422 17288.1669847308585304 299.9781169783826158
|
|
290 300.8462727198648849 1562.6765776748122789 1189.9918265985252219 393.6963700162682471 7852.5601875000211294 7851.9189772084127981 17288.1673613232269417 299.9756806168044250
|
|
300 300.8095414073812890 1525.1785808192844343 1189.9873922767767453 393.6483023295390922 7852.5601875000020300 7851.9657301693578120 17288.1616122756749974 299.9761279889730758
|
|
310 300.9496330741350221 1566.5597234051326723 1189.9752299662607129 393.8316304464934774 7852.5601875000056680 7851.7898117189633922 17288.1568596317229094 299.9723726900590464
|
|
320 301.2370566356515837 1513.6869483705047514 1189.9626455872523820 394.2077614578674343 7852.5601874999929350 7851.4248466706330873 17288.1554412157456682 299.9650543775110236
|
|
330 301.3279721508968692 1549.0667862452519330 1189.9513389477854162 394.3267362020337146 7852.5601874999929350 7851.3129955581916875 17288.1512582080031279 299.9625537201162615
|
|
340 301.1145736537583844 1414.7930515101759283 1189.9408691169965095 394.0474765890400590 7852.5601874999993015 7851.6028846074832472 17288.1514178135184920 299.9677356565828745
|
|
350 301.1651600907370039 1529.8016115175887535 1189.9314470205476937 394.1136755032911196 7852.5601874999929350 7851.5441417268757505 17288.1494517507089768 299.9662576716461331
|
|
360 301.0550563185083206 1536.7721716375504002 1189.9200519814730796 393.9695904359920178 7852.5601875000074870 7851.7101209691463737 17288.1599508866202086 299.9690811750865009
|
|
370 301.1008976932964742 1522.3385843459479929 1189.9109162496640693 394.0295798208944120 7852.5601875000211294 7851.6603423306560217 17288.1610259012340975 299.9677565060027860
|
|
380 301.1656898730700505 1505.0548721701993600 1189.9005648244351505 394.1143687921909304 7852.5601875000056680 7851.5816827598300733 17288.1568038764598896 299.9659906785156522
|
|
390 300.8379322662876802 1740.9151205755624687 1189.8851457594087151 393.6854554509390596 7852.5601875000238579 7852.0268864110385039 17288.1576751214088290 299.9741278188615752
|
|
400 300.8663790447546376 1564.9461156870302148 1189.8690133470408909 393.7226817503372445 7852.5601875000411383 7852.0043792319993372 17288.1562618294192362 299.9732593416579789
|
|
410 300.6263441860635908 1564.2840871092373618 1189.8566574093877080 393.4085650033033517 7852.5601874999892971 7852.3284491703725507 17288.1538590830532485 299.9792095875052951
|
|
420 300.5302259436974168 1438.1569922368764765 1189.8406936554465574 393.2827818158641549 7852.5601875000302243 7852.4696075433648730 17288.1532705147074012 299.9815165752025337
|
|
430 300.5877786105220935 1503.3641639033023694 1189.8251514530138593 393.3580969454444016 7852.5601874999802021 7852.4023373559457468 17288.1457732543858583 299.9798346272511935
|
|
440 300.7289160804472772 1689.2527029957295781 1189.8035410609209066 393.5427936314976591 7852.5601875000029395 7852.2436462415198548 17288.1501684339418716 299.9764596782897570
|
|
450 300.9487198282456575 1497.3668092174791582 1189.7808137689632986 393.8304353457919547 7852.5601874999938445 7851.9788323927432430 17288.1502690074921702 299.9710227473042323
|
|
460 300.9359942496024587 1625.1573864018491804 1189.7615359247627111 393.8137822755282400 7852.5601875000147629 7852.0165192783370003 17288.1520249786408385 299.9713565393226986
|
|
470 301.0000133856357252 1486.1561922844011860 1189.7439269526955741 393.8975596188205941 7852.5601874999656502 7851.9561324572268859 17288.1578065287103527 299.9697143418395626
|
|
480 300.8568627175957886 1535.6080526199095857 1189.7237810071801505 393.7102284019063063 7852.5601874999601932 7852.1697010727630186 17288.1638979818089865 299.9732503057674080
|
|
490 301.0608040775520067 1497.3221544489886128 1189.7062242497636362 393.9771121242308709 7852.5601874999974825 7851.9258988739011329 17288.1694227478947141 299.9682362511933320
|
|
500 301.0232592587148019 1517.5854528541199215 1189.6911287485861521 393.9279798589197981 7852.5601875000247674 7851.9823225510326665 17288.1616186585633841 299.9690333355835037
|
|
510 300.7038579923685120 1420.2615974401142012 1189.6747661513456933 393.5100018730125839 7852.5601874999674692 7852.4114869568047652 17288.1564424811294884 299.9768186576545759
|
|
520 300.5917863355052759 1537.4862082427132464 1189.6604754398756540 393.3633415734188361 7852.5601875000029395 7852.5789017095057716 17288.1629062228021212 299.9795694302102333
|
|
530 300.4751352158502868 1481.1071694751799441 1189.6453243069925065 393.2106884527691477 7852.5601874999811116 7852.7451655714066874 17288.1613658311471227 299.9823181268525900
|
|
540 300.5380123640739498 1547.3461372766389559 1189.6261485232855648 393.2929713568877332 7852.5601875000375003 7852.6850583598352387 17288.1643657400454686 299.9808112190538623
|
|
550 300.4253885005187499 1544.3485889749692888 1189.6033595464525661 393.1455884232119047 7852.5601874999756546 7852.8598718466746504 17288.1690073163154011 299.9835860164698147
|
|
560 300.3263552442093101 1556.5150300058251105 1189.5759163336824713 393.0159905619273673 7852.5601875000111249 7853.0148613782675966 17288.1669557738860021 299.9861837797674866
|
|
570 300.1977324643196425 1511.2320626303917379 1189.5441090918316149 392.8476709710407704 7852.5601875000102154 7853.2098259401755058 17288.1617935030590161 299.9896761688499964
|
|
580 300.3543631005173893 1588.9566243200433746 1189.5094471319721379 393.0526424747489500 7852.5601875000156724 7853.0374555421631158 17288.1597326488990802 299.9859298211933378
|
|
590 300.5019108864805730 1504.4406939723214691 1189.4809412920112663 393.2457278908070748 7852.5601874999874781 7852.8704277855340479 17288.1572844683396397 299.9823573257917815
|
|
600 300.4791158523048011 1540.4690749004150803 1189.4551948503105905 393.2158976318902432 7852.5601875000220389 7852.9312239063838206 17288.1625038886049879 299.9832002920041987
|
|
610 300.5939139841889869 1368.0565839211087678 1189.4252547652590692 393.3661258776944578 7852.5601874999574648 7852.8130977336286378 17288.1646658765384927 299.9807742697515778
|
|
620 300.7674247480806002 1483.2566452708945235 1189.3941250938435132 393.5931872179773450 7852.5601875000193104 7852.6187967208716145 17288.1662965327122947 299.9766963671718258
|
|
630 300.7920034341021278 1543.0699124130637756 1189.3598279316649950 393.6253516166882491 7852.5601875000302243 7852.6219971866230480 17288.1673642350069713 299.9762538437230432
|
|
640 300.8032734267029014 1423.2549819291616586 1189.3293074476885067 393.6400998638143278 7852.5601874999847496 7852.6384826097782934 17288.1680774212654796 299.9762118202994543
|
|
650 300.7516995878241346 1542.6559695158523482 1189.3021161045705867 393.5726088061030055 7852.5601874999720167 7852.7361949473242930 17288.1711073579681397 299.9775656396505497
|
|
660 300.8699697098109596 1675.5121937767839881 1189.2687179804190691 393.7273806013013768 7852.5601874999802021 7852.6179739687149777 17288.1742600504148868 299.9750492262036801
|
|
670 301.0255004186900578 1520.7397686587873977 1189.2284265783687260 393.9309127074437242 7852.5601874999847496 7852.4592279727157802 17288.1787547585117863 299.9715123049731460
|
|
680 301.1071983488760679 1651.9751417063259851 1189.1858967311386550 394.0378250459656329 7852.5601875000002110 7852.3982826328638112 17288.1821919099675142 299.9699481289110850
|
|
690 301.0027086454253435 1496.1607274163641250 1189.1436949551202815 393.9010867158519886 7852.5601875000293148 7852.5788938360938118 17288.1838630070960789 299.9731939774295597
|
|
700 300.9009090279179759 1551.8182127127668082 1189.0993919251338866 393.7678687121208441 7852.5601875000102154 7852.7513665452252098 17288.1788146824910655 299.9761043445071209
|
|
710 301.2325536720837817 1678.1546953970853338 1189.0528341066981284 394.2018687459686817 7852.5601874999956635 7852.3633298995819132 17288.1782202522445004 299.9683013583347133
|
|
720 301.2122298224125529 1524.1415452491430642 1189.0046957644285612 394.1752723525083866 7852.5601875000093059 7852.4351629896145823 17288.1753186065616319 299.9693315350040734
|
|
730 301.0763282392692304 1547.1987029633166912 1188.9602551214045434 393.9974275034455218 7852.5601874999883876 7852.6518053705112834 17288.1696754953518393 299.9732715774841267
|
|
740 301.3262401480515109 1544.7045314021493141 1188.9131307177485724 394.3244696516559884 7852.5601874999965730 7852.3694201272974169 17288.1672079966992897 299.9674666811455950
|
|
750 301.5740779122830304 1591.1785078054851965 1188.8637580645938669 394.6487975126887022 7852.5601875000029395 7852.0919529470393172 17288.1646960243233480 299.9616008527094095
|
|
760 301.4385361878654521 1547.3218422039201414 1188.8113669183098864 394.4714235854450521 7852.5601874999838401 7852.3161911124070684 17288.1591691161447670 299.9656339783694534
|
|
770 301.6110125684814420 1494.5039561806622714 1188.7581685915934031 394.6971313010439530 7852.5601875000083965 7852.1351720579104949 17288.1506594505553949 299.9619855799395509
|
|
780 301.8360352039435384 1588.1458619705292676 1188.7039178696472845 394.9916026067776329 7852.5601874999956635 7851.9015195838428554 17288.1572275602629816 299.9572350302977952
|
|
790 302.1008324754310479 1545.4409171812178556 1188.6491103416560691 395.3381241828382144 7852.5601875000138534 7851.6150048936624444 17288.1624269181702402 299.9513959104631340
|
|
800 301.9660372380565718 1563.9565804790736365 1188.5964649891604950 395.1617271307158035 7852.5601874999874781 7851.8461249560614306 17288.1645045759250934 299.9555810527747326
|
|
810 302.0507207347627627 1511.4560763489957935 1188.5468477146612258 395.2725464702810996 7852.5601875000120344 7851.7904104899025697 17288.1699921748586348 299.9541551776504775
|
|
820 302.4700213214911741 1458.5135514273570152 1188.4981381693974072 395.8212556746473751 7852.5601875000202199 7851.2935886962204677 17288.1731700402851857 299.9441803241180651
|
|
830 302.2853997979337350 1496.2544527963129894 1188.4496917372191547 395.5796544641875698 7852.5601875000447762 7851.5862641793482908 17288.1757978808018379 299.9494768794835977
|
|
840 302.0840465730901201 1518.8301331998704882 1188.3994383226176978 395.3161576523596636 7852.5601875000038490 7851.8962146812327774 17288.1719981562127941 299.9550476592922337
|
|
850 301.8910942560261788 1469.8827850510901953 1188.3489956121345585 395.0636545180261692 7852.5601874999829306 7852.2025804631493884 17288.1754180932912277 299.9606927700139067
|
|
860 301.7284384160519153 1657.6802015862324424 1188.3052233777652873 394.8507982536594341 7852.5601875000093059 7852.4644669022691232 17288.1806760337058222 299.9652835238809985
|
|
870 301.6331619894115192 1501.5829953208524330 1188.2628815714097072 394.7261166912876433 7852.5601875000202199 7852.6378180648598573 17288.1870038275774277 299.9682811831179379
|
|
880 301.3703918424367316 1499.1595903074553462 1188.2195190931643083 394.3822478705861272 7852.5601874999956635 7853.0266423250832304 17288.1885967888301820 299.9755099056966401
|
|
890 301.4157954313303662 1598.8758859042511631 1188.1845892608291706 394.4416643558612918 7852.5601875000065775 7853.0036606192506952 17288.1901017359487014 299.9745322513492738
|
|
900 301.4752150615485675 1621.2148728756822038 1188.1517520946135846 394.5194226492019993 7852.5601874999711072 7852.9579580608560718 17288.1893203046420240 299.9733125337182287
|
|
910 301.4308816315938770 1538.4823217911632582 1188.1159856659232901 394.4614066057066566 7852.5601875000002110 7853.0558695713261841 17288.1934493429580471 299.9748317405193916
|
|
920 301.4323110133492492 1594.7193046491217956 1188.0835779842032025 394.4632771371357762 7852.5601875000202199 7853.0942701464364291 17288.2013127677964803 299.9751127806911200
|
|
930 301.4801256941950101 1387.6885377097617038 1188.0464206196895702 394.5258488489681099 7852.5601875000229484 7853.0656502842994087 17288.1981072529815719 299.9740698440909910
|
|
940 301.8075611840245074 1534.2487040663793323 1188.0124217312886685 394.9543406584059539 7852.5601874999701977 7852.6729444202819650 17288.1998943099461030 299.9660570413493588
|
|
950 301.6915970126173647 1567.7725992489238251 1187.9790455470049437 394.8025864986412898 7852.5601875000274958 7852.8619557087595240 17288.2037752544347313 299.9694678653150959
|
|
960 301.6392594677008105 1504.8502165144939227 1187.9439133338105421 394.7340960325207675 7852.5601874999711072 7852.9728807988849439 17288.2110776651898050 299.9711546356286362
|
|
970 301.6049535791644303 1514.0198965433548892 1187.9094123369413865 394.6892023276233772 7852.5601874999765641 7853.0497909819878259 17288.2085931465298927 299.9722547114341751
|
|
980 301.2982841679705643 1634.1208149125807267 1187.8768454876480973 394.2878856256063500 7852.5601874999856591 7853.4862008383515786 17288.2111194515891839 299.9802110109069986
|
|
990 301.2573007350166563 1489.7316698898257528 1187.8432331161868660 394.2342534877078606 7852.5601875000047585 7853.5840096862748396 17288.2216837901723920 299.9819468620868292
|
|
1000 301.3195135766228532 1562.6587211933920116 1187.8034267774903583 394.3156670604516307 7852.5601874999356369 7853.5372636956635688 17288.2165450335414789 299.9807651637231629
|
|
Loop time of 21.3308 on 1 procs for 1000 steps with 10125 atoms
|
|
|
|
Performance: 4.050 ns/day, 5.925 hours/ns, 46.880 timesteps/s
|
|
99.8% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 10.099 | 10.099 | 10.099 | 0.0 | 47.34
|
|
Neigh | 10.145 | 10.145 | 10.145 | 0.0 | 47.56
|
|
Comm | 0.49807 | 0.49807 | 0.49807 | 0.0 | 2.33
|
|
Output | 0.011203 | 0.011203 | 0.011203 | 0.0 | 0.05
|
|
Modify | 0.28296 | 0.28296 | 0.28296 | 0.0 | 1.33
|
|
Other | | 0.295 | | | 1.38
|
|
|
|
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: 0:00:21
|