170 lines
15 KiB
Plaintext
170 lines
15 KiB
Plaintext
boundary p p p
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units metal # ev, ps
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atom_style dpd # atomic atom style can also be used
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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 300.0 8.6 245455
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pair_coeff 1 1 0.075 0.022 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 2 all nve
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variable totEnergy equal pe+ke
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thermo 10
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thermo_style custom step temp press pe ke v_totEnergy
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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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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 = 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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Memory usage per processor = 3.36353 Mbytes
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Step Temp Press PotEng KinEng v_totEnergy
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0 301.4391322267262012 1549.5478087303108623 1188.6488072196075336 394.4722035796053206 1583.1210107992128542
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10 301.1781716844517973 1472.5220704074272362 1188.7073118945888837 394.1307028613744592 1582.8380147559632860
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20 301.3348035346627398 1561.5334938481948939 1188.7674931713575006 394.3356759537763878 1583.1031691251339453
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30 301.2401656988171226 1589.1590400358682018 1188.8329522652118158 394.2118300702898637 1583.0447823355016226
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40 301.2467282647567117 1612.7005954259220744 1188.8998661625830664 394.2204180390389752 1583.1202842016220984
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50 301.3868530330685758 1538.2867560691233848 1188.9661306187101673 394.4037894736757153 1583.3699200923858825
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60 301.2473566745931635 1442.8478446697065465 1189.0327863162424364 394.2212403948197448 1583.2540267110621244
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70 301.3817325834245366 1449.9468021148002208 1189.0958917710283913 394.3970887011532795 1583.4929804721816708
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80 301.6350661579102166 1528.7144337987854215 1189.1603115791012897 394.7286085427540456 1583.8889201218553353
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90 301.1547075640817752 1512.1770835959378019 1189.2223449446209997 394.0999970163866237 1583.3223419610076235
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100 301.1746038085076975 1564.5706067669673303 1189.2844219062417324 394.1260338329196315 1583.4104557391613071
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110 301.2018622721547558 1515.4879381876448861 1189.3504251156646205 394.1617050682420427 1583.5121301839067200
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120 301.0009801124808178 1557.0329613835117470 1189.4208319594404202 393.8988247062895880 1583.3196566657300082
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130 301.0638502637480656 1548.3634383875796630 1189.4951157625748692 393.9810984539830656 1583.4762142165579917
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140 301.0311113459680428 1495.2262845183092850 1189.5675481417179071 393.9382553335690318 1583.5058034752869389
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150 300.8177209477242400 1428.8898919254613702 1189.6378084330838192 393.6590063190295155 1583.2968147521132778
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160 300.8119775481491160 1570.2720283468329399 1189.7083716809172529 393.6514903357206663 1583.3598620166378623
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170 300.9335106840651406 1557.4332901198370109 1189.7769958158935424 393.8105322078843642 1583.5875280237778497
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180 300.5874591455081486 1520.5298514112455450 1189.8453389121095825 393.3576788840364884 1583.2030177961460140
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190 300.4011803057076122 1519.7398182018539501 1189.9061296006261728 393.1139088603054574 1583.0200384609315734
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200 300.2169140033789745 1458.2437505784337191 1189.9657655046762557 392.8727725028986129 1582.8385380075749254
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210 300.2545970072604860 1496.2729155341944534 1190.0262935280240981 392.9220856012638592 1582.9483791292880142
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220 300.3703364838470407 1606.0230144299605399 1190.0833027226285594 393.0735457187111024 1583.1568484413396618
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230 300.2033407044385172 1459.9549740461736747 1190.1416131684936772 392.8550100806698424 1582.9966232491635765
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240 300.4842762279440080 1670.3474276721599381 1190.2009109755040299 393.2226506527560446 1583.4235616282601313
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250 300.2564573977281270 1557.2460328592953829 1190.2596238049020485 392.9245201634982436 1583.1841439684003490
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260 300.0449762246657883 1505.0192578442308786 1190.3199416408031084 392.6477696177504413 1582.9677112585536634
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270 300.0116460395994977 1509.1981340752856795 1190.3755696034054381 392.6041527474002351 1582.9797223508057868
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280 300.3512486599618114 1518.9752783067131077 1190.4261072017084189 393.0485668253141966 1583.4746740270225018
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290 300.3552418223667360 1555.5638176571358144 1190.4711084084597132 393.0537923962660898 1583.5249008047258030
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300 300.1459940856700541 1599.6176002364238684 1190.5119834703855304 392.7799645916971940 1583.2919480620826107
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310 300.0728060417839629 1641.1130631848714074 1190.5527862243700383 392.6841885431988999 1583.2369747675688814
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320 300.2437004299284808 1480.0125150324981860 1190.5921170370866093 392.9078260164519065 1583.4999430535385727
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330 300.0598571495680176 1558.1995284077863744 1190.6308838646664299 392.6672432381596991 1583.2981271028261290
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340 300.2932457229409806 1504.8291140224332594 1190.6648789420762569 392.9726624587786432 1583.6375414008548432
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350 300.0508025680157402 1578.6970748006153826 1190.6930603315840926 392.6553941437470598 1583.3484544753312093
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360 300.2273424995200344 1514.2714360556162774 1190.7166098654090547 392.8864195427583468 1583.6030294081674583
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370 300.1967941947077634 1511.8859175802745085 1190.7410406890937793 392.8464431235526035 1583.5874838126464965
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380 300.4506922864079002 1551.8880937733540577 1190.7641303867108036 393.1787017091508005 1583.9428320958616041
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390 300.6154615731481954 1491.6540598720923754 1190.7833472426696062 393.3943236927418070 1584.1776709354114701
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400 300.4131888226039564 1518.2806993851902462 1190.8000216950690628 393.1296235622648396 1583.9296452573339593
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410 300.2164206099614603 1492.4202869919304248 1190.8161806634459481 392.8721268336147432 1583.6883074970605776
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420 299.9241651579524728 1437.1178040001384488 1190.8321211036075056 392.4896726667966504 1583.3217937704041560
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430 300.1750324308378595 1592.1759851574131517 1190.8470728579757179 392.8179650328543744 1583.6650378908300354
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440 300.3203232687657760 1610.5956304714268299 1190.8532393510404290 393.0080969396641422 1583.8613362907044575
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450 300.3593377128640896 1514.2015724302684703 1190.8519495611071761 393.0591524002515484 1583.9111019613587814
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460 300.2776675433437958 1593.6798981330243805 1190.8459747756926390 392.9522763901615008 1583.7982511658542535
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470 299.8777606563147629 1525.3321416074672925 1190.8391264353913357 392.4289463573695116 1583.2680727927609041
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480 300.0893325105251392 1577.2512023261467675 1190.8279401949503153 392.7058155711616223 1583.5337557661118808
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490 299.7991035093194228 1480.4333732192599200 1190.8067847458821689 392.3260132780664549 1583.1327980239486806
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500 299.9677949259065599 1495.0278787582656150 1190.7825410253908558 392.5467678772936324 1583.3293089026844882
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510 300.0900811274784701 1639.6696686241473344 1190.7573430643653865 392.7067952335466430 1583.4641382979120863
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520 299.9891246673825549 1600.2278532870598156 1190.7251960532676094 392.5746806106526492 1583.2998766639202586
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530 300.1603400289337173 1539.5535066502900463 1190.6928984528919955 392.7987381192410226 1583.4916365721330749
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540 300.3076269358370496 1595.8675994337252178 1190.6566703473422422 392.9914821412112360 1583.6481524885534782
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550 300.4698674068499713 1466.7075904710529812 1190.6131481694715148 393.2037948414154016 1583.8169430108869165
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560 300.7206981383458810 1630.2609903270986251 1190.5710873654240913 393.5320393883253018 1584.1031267537493932
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570 300.8610815763000232 1556.2884022342987009 1190.5267109994711063 393.7157493257404326 1584.2424603252115958
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580 300.8964633483231523 1554.3498972944137222 1190.4812222884627317 393.7620509637309283 1584.2432732521936032
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590 300.9107621433563509 1547.4258400009323395 1190.4362818919200890 393.7807627916996580 1584.2170446836198607
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600 301.3417451159046436 1536.4134563739603436 1190.3902887741262475 394.3447599132098844 1584.7350486873360751
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610 301.6508989111560481 1593.7194612348341707 1190.3421610929228791 394.7493277540106646 1585.0914888469335438
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620 301.5698128071562110 1576.1181463329294274 1190.2920606752038566 394.6432160694121194 1584.9352767446159760
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630 301.3274041972169357 1509.2272524137147229 1190.2374741364669717 394.3259929609754408 1584.5634670974422988
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640 301.3505920687090907 1592.1600851563935066 1190.1794204537054611 394.3563372984748980 1584.5357577521804160
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650 301.5804461741749378 1544.9875554279790322 1190.1204065811848523 394.6571312093886377 1584.7775377905734331
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660 301.3626783799006148 1580.4147481776212771 1190.0589205400185620 394.3721538043599821 1584.4310743443784304
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670 301.3027587470089088 1570.9258836881758725 1189.9974183012859612 394.2937411926666869 1584.2911594939525912
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680 301.1174106753824731 1503.7441951732287180 1189.9385560058665305 394.0511891998194756 1583.9897452056859493
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690 301.1637317889510541 1485.4239754399416142 1189.8822999581352633 394.1118063851420743 1583.9941063432772808
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700 300.7577284964789897 1497.3081311764312886 1189.8265818908062101 393.5804984150753967 1583.4070803058816637
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710 300.7582337772330447 1443.2789996571248139 1189.7722579196470178 393.5811596404810757 1583.3534175601280367
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720 300.7789291839182511 1480.1771366249440689 1189.7219401607021609 393.6082422644880126 1583.3301824251902872
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730 300.2392032164642046 1573.9469162403461269 1189.6722050348253106 392.9019408293094102 1582.5741458641346071
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740 300.1498721141534816 1495.8935024851559774 1189.6232009109407954 392.7850394949790029 1582.4082404059197415
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750 299.7668955745960488 1587.0579224766690913 1189.5725329834676813 392.2838650178547937 1581.8563980013225319
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760 300.1701246080039596 1476.2647356200661761 1189.5185800849978932 392.8115425100924085 1582.3301225950904154
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770 300.0596917060459532 1476.9822776185721978 1189.4588693098098702 392.6670267338517419 1582.1258960436616690
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780 300.0000978359947794 1656.0447969129193098 1189.3974011035754756 392.5890404250892516 1581.9864415286647272
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790 299.8879395255003146 1498.3733949813793060 1189.3295612656791036 392.4422667279793586 1581.7718279936584622
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800 299.5399296208984765 1536.5356907957796011 1189.2608026516975315 391.9868506281461009 1581.2476532798436892
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810 299.7477702176125263 1527.7843172708669499 1189.1905997605726952 392.2588370075304169 1581.4494367681031690
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820 299.6526441282851465 1520.2339634236550410 1189.1179282568577946 392.1343521810326251 1581.2522804378904766
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830 299.7117040573267559 1519.3977355174756667 1189.0462571599482544 392.2116397587276992 1581.2578969186758968
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840 299.8248393061855950 1492.9872520312869710 1188.9746922447459383 392.3596919064040662 1581.3343841511500614
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850 299.8949042735604280 1548.8768511646294428 1188.9003206285553915 392.4513810041994475 1581.3517016327548390
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860 299.8659753723547396 1612.8888123513665960 1188.8228698817265467 392.4135237846624591 1581.2363936663889490
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870 299.4869644032468159 1501.1368986196648621 1188.7463971708887129 391.9175387708375524 1580.6639359417263222
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880 299.4723145868704819 1610.5504771450589487 1188.6685353091816069 391.8983675859109894 1580.5669028950926531
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890 299.4069994806970385 1463.6021272210480220 1188.5912631304522620 391.8128942975925497 1580.4041574280447549
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900 299.3089704777128190 1566.2168185333516703 1188.5136206415770630 391.6846106320437571 1580.1982312736208769
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910 299.5247041888713397 1495.6606753393330109 1188.4345654328317323 391.9669261754785907 1580.4014916083103799
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920 298.9408951189174672 1640.3193219922013668 1188.3550783333537311 391.2029362827487944 1579.5580146161025823
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930 299.1796032826329110 1446.8716230397405980 1188.2706215145828992 391.5153168773241532 1579.7859383919071661
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940 299.3701987753103708 1492.9872751566551869 1188.1849188108449198 391.7647358012489462 1579.9496546120938092
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950 299.2072786172182077 1562.8791943561973312 1188.0966113636363843 391.5515336423407575 1579.6481450059770850
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960 299.3656085727831737 1560.6583667351615077 1188.0078929542073638 391.7587289258562464 1579.7666218800636670
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970 299.3550703551496781 1470.6811691697550941 1187.9234716336209203 391.7449383011918940 1579.6684099348128711
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980 299.3253482475718101 1439.7552468745370788 1187.8461953635626287 391.7060430682316792 1579.5522384317941942
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990 299.5720628053319956 1537.8753917835106222 1187.7698518865308870 392.0289010679078388 1579.7987529544386689
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1000 299.6565043425953263 1587.6003924665003524 1187.6939067472803799 392.1394037721581185 1579.8333105194385553
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Loop time of 16.4015 on 1 procs for 1000 steps with 10125 atoms
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Performance: 5.268 ns/day, 4.556 hours/ns, 60.970 timesteps/s
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99.8% 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 | 5.3216 | 5.3216 | 5.3216 | 0.0 | 32.45
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Neigh | 10.155 | 10.155 | 10.155 | 0.0 | 61.91
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Comm | 0.49085 | 0.49085 | 0.49085 | 0.0 | 2.99
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Output | 0.0052254 | 0.0052254 | 0.0052254 | 0.0 | 0.03
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Modify | 0.1345 | 0.1345 | 0.1345 | 0.0 | 0.82
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Other | | 0.2945 | | | 1.80
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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: 5827 ave 5827 max 5827 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 114808 ave 114808 max 114808 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 114808
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Ave neighs/atom = 11.3391
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Neighbor list builds = 1000
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Dangerous builds not checked
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Total wall time: 0:00:16
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