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lammps/examples/USER/dpd/dpd-vv/log.dpd.vv.reference
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log.dpd.vv.reference
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boundary p p p
units metal # ev, ps
atom_style dpd # atomic atom style can also be used
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 300.0 8.6 245455
pair_coeff 1 1 0.075 0.022 8.60
neighbor 2.0 bin
neigh_modify every 1 delay 0 check no once no
timestep 0.001
fix 2 all nve
variable totEnergy equal pe+ke
thermo 10
thermo_style custom step temp press pe ke v_totEnergy
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 totEnerg
0 301.4391322267262012 1549.5478087303101802 1188.6488072196075336 394.4722035796053206 1583.1210107992128542
10 301.1781716844517973 1472.5220704074258720 1188.7073118945891110 394.1307028613744592 1582.8380147559637408
20 301.3348035346626830 1561.5334938481944391 1188.7674931713575006 394.3356759537762741 1583.1031691251339453
30 301.2401656988171226 1589.1590400358697934 1188.8329522652118158 394.2118300702898637 1583.0447823355016226
40 301.2467282647567686 1612.7005954259229838 1188.8998661625835211 394.2204180390390889 1583.1202842016225532
50 301.3868530330685758 1538.2867560691227027 1188.9661306187103946 394.4037894736757153 1583.3699200923861099
60 301.2473566745931635 1442.8478446697063191 1189.0327863162422091 394.2212403948197448 1583.2540267110618970
70 301.3817325834245366 1449.9468021148040862 1189.0958917710288461 394.3970887011532795 1583.4929804721821256
80 301.6350661579101597 1528.7144337987856488 1189.1603115791012897 394.7286085427539319 1583.8889201218553353
90 301.1547075640817752 1512.1770835959391661 1189.2223449446209997 394.0999970163866237 1583.3223419610076235
100 301.1746038085076407 1564.5706067669630102 1189.2844219062417324 394.1260338329195747 1583.4104557391613071
110 301.2018622721547558 1515.4879381876478419 1189.3504251156646205 394.1617050682420427 1583.5121301839067200
120 301.0009801124808746 1557.0329613835108375 1189.4208319594404202 393.8988247062896448 1583.3196566657300082
130 301.0638502637480087 1548.3634383875801177 1189.4951157625748692 393.9810984539830088 1583.4762142165579917
140 301.0311113459680428 1495.2262845183092850 1189.5675481417181345 393.9382553335690318 1583.5058034752871663
150 300.8177209477242968 1428.8898919254606881 1189.6378084330842739 393.6590063190295723 1583.2968147521139599
160 300.8119775481492866 1570.2720283468345315 1189.7083716809170255 393.6514903357208937 1583.3598620166380897
170 300.9335106840651406 1557.4332901198356467 1189.7769958158935424 393.8105322078843642 1583.5875280237778497
180 300.5874591455081486 1520.5298514112478188 1189.8453389121093551 393.3576788840364884 1583.2030177961460140
190 300.4011803057076122 1519.7398182018555417 1189.9061296006261728 393.1139088603054574 1583.0200384609315734
200 300.2169140033788608 1458.2437505784371297 1189.9657655046762557 392.8727725028984423 1582.8385380075746980
210 300.2545970072605428 1496.2729155341944534 1190.0262935280243255 392.9220856012639729 1582.9483791292882415
220 300.3703364838469838 1606.0230144299584936 1190.0833027226285594 393.0735457187110455 1583.1568484413396618
230 300.2033407044385172 1459.9549740461752663 1190.1416131684939046 392.8550100806698424 1582.9966232491638038
240 300.4842762279440080 1670.3474276721599381 1190.2009109755038025 393.2226506527560446 1583.4235616282599040
250 300.2564573977282976 1557.2460328592983387 1190.2596238049020485 392.9245201634984710 1583.1841439684005763
260 300.0449762246657883 1505.0192578442329250 1190.3199416408035631 392.6477696177504413 1582.9677112585541181
270 300.0116460395993840 1509.1981340752874985 1190.3755696034054381 392.6041527474000645 1582.9797223508055595
280 300.3512486599616977 1518.9752783067149267 1190.4261072017084189 393.0485668253140261 1583.4746740270225018
290 300.3552418223666791 1555.5638176571371787 1190.4711084084599406 393.0537923962659761 1583.5249008047260304
300 300.1459940856701678 1599.6176002364270516 1190.5119834703857578 392.7799645916973645 1583.2919480620830655
310 300.0728060417839629 1641.1130631848700432 1190.5527862243702657 392.6841885431988999 1583.2369747675693361
320 300.2437004299285945 1480.0125150324997776 1190.5921170370866093 392.9078260164520771 1583.4999430535385727
330 300.0598571495680176 1558.1995284077859196 1190.6308838646666572 392.6672432381596991 1583.2981271028263563
340 300.2932457229409806 1504.8291140224341689 1190.6648789420764842 392.9726624587786432 1583.6375414008552980
350 300.0508025680157402 1578.6970748006153826 1190.6930603315840926 392.6553941437470598 1583.3484544753312093
360 300.2273424995200344 1514.2714360556169595 1190.7166098654090547 392.8864195427583468 1583.6030294081674583
370 300.1967941947076497 1511.8859175802710979 1190.7410406890940067 392.8464431235524330 1583.5874838126464965
380 300.4506922864080138 1551.8880937733538303 1190.7641303867110310 393.1787017091509711 1583.9428320958620588
390 300.6154615731483091 1491.6540598720953312 1190.7833472426700610 393.3943236927419775 1584.1776709354121522
400 300.4131888226039564 1518.2806993851895641 1190.8000216950692902 393.1296235622648396 1583.9296452573341867
410 300.2164206099615740 1492.4202869919267869 1190.8161806634459481 392.8721268336148569 1583.6883074970608050
420 299.9241651579524728 1437.1178040001384488 1190.8321211036075056 392.4896726667966504 1583.3217937704041560
430 300.1750324308378026 1592.1759851574147433 1190.8470728579757179 392.8179650328543175 1583.6650378908300354
440 300.3203232687658897 1610.5956304714243288 1190.8532393510406564 393.0080969396643127 1583.8613362907049122
450 300.3593377128640896 1514.2015724302684703 1190.8519495611074035 393.0591524002515484 1583.9111019613590088
460 300.2776675433439664 1593.6798981330246079 1190.8459747756926390 392.9522763901617282 1583.7982511658544809
470 299.8777606563146492 1525.3321416074670651 1190.8391264353911083 392.4289463573693979 1583.2680727927604494
480 300.0893325105251392 1577.2512023261501781 1190.8279401949505427 392.7058155711616223 1583.5337557661123356
490 299.7991035093193659 1480.4333732192587831 1190.8067847458823962 392.3260132780663980 1583.1327980239489079
500 299.9677949259065599 1495.0278787582676614 1190.7825410253908558 392.5467678772936324 1583.3293089026844882
510 300.0900811274785838 1639.6696686241484713 1190.7573430643649317 392.7067952335468135 1583.4641382979116315
520 299.9891246673826686 1600.2278532870618619 1190.7251960532680641 392.5746806106528197 1583.2998766639209407
530 300.1603400289337742 1539.5535066502893642 1190.6928984528917681 392.7987381192411362 1583.4916365721328475
540 300.3076269358371064 1595.8675994337206703 1190.6566703473422422 392.9914821412112929 1583.6481524885534782
550 300.4698674068501418 1466.7075904710538907 1190.6131481694715148 393.2037948414156290 1583.8169430108871438
560 300.7206981383459947 1630.2609903270983978 1190.5710873654240913 393.5320393883254724 1584.1031267537496205
570 300.8610815763000801 1556.2884022342934713 1190.5267109994711063 393.7157493257405463 1584.2424603252115958
580 300.8964633483230955 1554.3498972944150864 1190.4812222884629591 393.7620509637308146 1584.2432732521938306
590 300.9107621433564077 1547.4258400009293837 1190.4362818919200890 393.7807627916997149 1584.2170446836198607
600 301.3417451159045868 1536.4134563739632995 1190.3902887741264749 394.3447599132098276 1584.7350486873363025
610 301.6508989111560481 1593.7194612348321243 1190.3421610929228791 394.7493277540106646 1585.0914888469335438
620 301.5698128071562110 1576.1181463329294274 1190.2920606752038566 394.6432160694121194 1584.9352767446159760
630 301.3274041972170494 1509.2272524137167693 1190.2374741364671991 394.3259929609755545 1584.5634670974427536
640 301.3505920687090338 1592.1600851563937340 1190.1794204537056885 394.3563372984747843 1584.5357577521804160
650 301.5804461741747673 1544.9875554279788048 1190.1204065811846249 394.6571312093884103 1584.7775377905732057
660 301.3626783799006716 1580.4147481776246877 1190.0589205400190167 394.3721538043600958 1584.4310743443791125
670 301.3027587470089657 1570.9258836881758725 1189.9974183012857338 394.2937411926667437 1584.2911594939523638
680 301.1174106753824162 1503.7441951732278085 1189.9385560058665305 394.0511891998194187 1583.9897452056859493
690 301.1637317889510541 1485.4239754399382036 1189.8822999581352633 394.1118063851420743 1583.9941063432772808
700 300.7577284964789897 1497.3081311764262864 1189.8265818908062101 393.5804984150753967 1583.4070803058816637
710 300.7582337772330447 1443.2789996571227675 1189.7722579196474726 393.5811596404810757 1583.3534175601284915
720 300.7789291839181942 1480.1771366249440689 1189.7219401607019336 393.6082422644879557 1583.3301824251898324
730 300.2392032164640909 1573.9469162403477185 1189.6722050348257653 392.9019408293092965 1582.5741458641350619
740 300.1498721141535952 1495.8935024851589333 1189.6232009109410228 392.7850394949791735 1582.4082404059201963
750 299.7668955745961625 1587.0579224766738662 1189.5725329834669992 392.2838650178549074 1581.8563980013218497
760 300.1701246080039596 1476.2647356200668582 1189.5185800849983480 392.8115425100924085 1582.3301225950908702
770 300.0596917060458395 1476.9822776185715156 1189.4588693098098702 392.6670267338515714 1582.1258960436614416
780 300.0000978359947794 1656.0447969129154444 1189.3974011035750209 392.5890404250892516 1581.9864415286642725
790 299.8879395255003146 1498.3733949813802155 1189.3295612656791036 392.4422667279793586 1581.7718279936584622
800 299.5399296208984765 1536.5356907957773274 1189.2608026516977588 391.9868506281461009 1581.2476532798439166
810 299.7477702176124694 1527.7843172708692236 1189.1905997605733774 392.2588370075303601 1581.4494367681036238
820 299.6526441282849760 1520.2339634236541315 1189.1179282568584767 392.1343521810324546 1581.2522804378909314
830 299.7117040573266991 1519.3977355174736203 1189.0462571599487092 392.2116397587276424 1581.2578969186763516
840 299.8248393061855950 1492.9872520312876532 1188.9746922447459383 392.3596919064040662 1581.3343841511500614
850 299.8949042735604849 1548.8768511646296702 1188.9003206285556189 392.4513810041995043 1581.3517016327550664
860 299.8659753723545691 1612.8888123513652317 1188.8228698817265467 392.4135237846622317 1581.2363936663887216
870 299.4869644032466454 1501.1368986196648621 1188.7463971708889403 391.9175387708373250 1580.6639359417263222
880 299.4723145868707093 1610.5504771450550834 1188.6685353091816069 391.8983675859113305 1580.5669028950928805
890 299.4069994806968111 1463.6021272210502957 1188.5912631304524893 391.8128942975922655 1580.4041574280447549
900 299.3089704777128759 1566.2168185333537167 1188.5136206415772904 391.6846106320438139 1580.1982312736211043
910 299.5247041888713966 1495.6606753393346025 1188.4345654328315049 391.9669261754786476 1580.4014916083101525
920 298.9408951189174104 1640.3193219922034132 1188.3550783333539584 391.2029362827486807 1579.5580146161025823
930 299.1796032826328542 1446.8716230397401432 1188.2706215145833539 391.5153168773240964 1579.7859383919073935
940 299.3701987753102571 1492.9872751566520037 1188.1849188108451472 391.7647358012488326 1579.9496546120940366
950 299.2072786172182077 1562.8791943561946027 1188.0966113636370665 391.5515336423407575 1579.6481450059777671
960 299.3656085727831169 1560.6583667351628719 1188.0078929542075912 391.7587289258561327 1579.7666218800636670
970 299.3550703551497350 1470.6811691697564584 1187.9234716336211477 391.7449383011919508 1579.6684099348130985
980 299.3253482475715259 1439.7552468745359420 1187.8461953635626287 391.7060430682313381 1579.5522384317939668
990 299.5720628053321093 1537.8753917835113043 1187.7698518865311144 392.0289010679079524 1579.7987529544391236
1000 299.6565043425953832 1587.6003924664994429 1187.6939067472808347 392.1394037721581753 1579.8333105194390100
Loop time of 10.6177 on 1 procs for 1000 steps with 10125 atoms
Performance: 8.137 ns/day, 2.949 hours/ns, 94.182 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.7217 | 3.7217 | 3.7217 | 0.0 | 35.05
Neigh | 6.377 | 6.377 | 6.377 | 0.0 | 60.06
Comm | 0.37065 | 0.37065 | 0.37065 | 0.0 | 3.49
Output | 0.0035086 | 0.0035086 | 0.0035086 | 0.0 | 0.03
Modify | 0.094853 | 0.094853 | 0.094853 | 0.0 | 0.89
Other | | 0.05005 | | | 0.47
Nlocal: 10125 ave 10125 max 10125 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5827 ave 5827 max 5827 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 114808 ave 114808 max 114808 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 114808
Ave neighs/atom = 11.3391
Neighbor list builds = 1000
Dangerous builds not checked
Total wall time: 0:00:10
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