USER-DPD: update the USER/dpd examples and their reference outputs
This commit is contained in:
Tim Mattox
@ -1,5 +1,5 @@
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# Input File for DPD fluid under isothermal conditions using the VV-SSA integration scheme
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log log.dpd
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log log.dpd-shardlow
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boundary p p p
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units metal
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@ -1,5 +1,3 @@
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LAMMPS (7 Dec 2015)
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# Input File for DPD fluid under isothermal conditions using the VV-SSA integration scheme
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boundary p p p
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units metal
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@ -38,7 +36,7 @@ Neighbor list info ...
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master list distance cutoff = 12
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ghost atom cutoff = 12
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binsize = 6 -> bins = 12 10 9
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Memory usage per processor = 2.04518 Mbytes
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Memory usage per processor = 2.04718 Mbytes
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Step Temp PotEng KinEng TotEng
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0 128.6667660382 263.2538386154 16.6148533499 279.8686919654
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1 128.8781761686 263.2538784644 16.6421529271 279.8960313916
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@ -46,7 +44,7 @@ Step Temp PotEng KinEng TotEng
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3 129.0944237374 263.2540669039 16.6700771671 279.9241440710
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4 129.1614377649 263.2542208758 16.6787307477 279.9329516235
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5 129.5099128271 263.2544124900 16.7237296409 279.9781421309
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6 129.4373659799 263.2546219015 16.7143616023 279.9689835038
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6 129.4373659800 263.2546219015 16.7143616023 279.9689835038
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7 129.5468806805 263.2548644992 16.7285033325 279.9833678316
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8 129.6703137794 263.2551528171 16.7444423578 279.9995951748
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9 129.7536788486 263.2554888044 16.7552073629 280.0106961673
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@ -141,20 +139,20 @@ Step Temp PotEng KinEng TotEng
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98 143.3138701934 263.4462347092 18.5062468701 281.9524815793
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99 143.5996902366 263.4503180925 18.5431550652 281.9934731576
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100 143.4332992914 263.4544359567 18.5216688552 281.9761048118
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Loop time of 0.802761 on 1 procs for 100 steps with 1000 atoms
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Loop time of 0.350154 on 1 procs for 100 steps with 1000 atoms
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Performance: 10.763 ns/day, 2.230 hours/ns, 124.570 timesteps/s
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99.7% CPU use with 1 MPI tasks x no OpenMP threads
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Performance: 24.675 ns/day, 0.973 hours/ns, 285.589 timesteps/s
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99.4% 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 | 0.083614 | 0.083614 | 0.083614 | 0.0 | 10.42
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Neigh | 0.31261 | 0.31261 | 0.31261 | 0.0 | 38.94
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Comm | 0.012618 | 0.012618 | 0.012618 | 0.0 | 1.57
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Output | 0.0033751 | 0.0033751 | 0.0033751 | 0.0 | 0.42
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Modify | 0.38911 | 0.38911 | 0.38911 | 0.0 | 48.47
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Other | | 0.001439 | | | 0.18
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Pair | 0.041961 | 0.041961 | 0.041961 | 0.0 | 11.98
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Neigh | 0.16181 | 0.16181 | 0.16181 | 0.0 | 46.21
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Comm | 0.0074215 | 0.0074215 | 0.0074215 | 0.0 | 2.12
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Output | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.28
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Modify | 0.13485 | 0.13485 | 0.13485 | 0.0 | 38.51
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Other | | 0.003124 | | | 0.89
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Nlocal: 1000 ave 1000 max 1000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -1,6 +1,6 @@
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# INPUT FILE FOR DPD_Fluid
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log log.dpd.vv
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log log.dpd-vv
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boundary p p p
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units metal # ev, ps
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169
examples/USER/dpd/dpd-vv/log.dpd-vv.reference
Normal file
169
examples/USER/dpd/dpd-vv/log.dpd-vv.reference
Normal file
@ -0,0 +1,169 @@
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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
|
||||
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
|
||||
770 300.0596917060459532 1476.9822776185721978 1189.4588693098098702 392.6670267338517419 1582.1258960436616690
|
||||
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
|
||||
810 299.7477702176125263 1527.7843172708669499 1189.1905997605726952 392.2588370075304169 1581.4494367681031690
|
||||
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
|
||||
840 299.8248393061855950 1492.9872520312869710 1188.9746922447459383 392.3596919064040662 1581.3343841511500614
|
||||
850 299.8949042735604280 1548.8768511646294428 1188.9003206285553915 392.4513810041994475 1581.3517016327548390
|
||||
860 299.8659753723547396 1612.8888123513665960 1188.8228698817265467 392.4135237846624591 1581.2363936663889490
|
||||
870 299.4869644032468159 1501.1368986196648621 1188.7463971708887129 391.9175387708375524 1580.6639359417263222
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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
|
||||
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 | 5.3216 | 5.3216 | 5.3216 | 0.0 | 32.45
|
||||
Neigh | 10.155 | 10.155 | 10.155 | 0.0 | 61.91
|
||||
Comm | 0.49085 | 0.49085 | 0.49085 | 0.0 | 2.99
|
||||
Output | 0.0052254 | 0.0052254 | 0.0052254 | 0.0 | 0.03
|
||||
Modify | 0.1345 | 0.1345 | 0.1345 | 0.0 | 0.82
|
||||
Other | | 0.2945 | | | 1.80
|
||||
|
||||
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: 0:00:16
|
||||
@ -1,169 +0,0 @@
|
||||
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
|
||||
@ -1,5 +1,5 @@
|
||||
# Input File for DPD fluid under isoenergetic conditions using the VV-SSA integration scheme
|
||||
log log.dpde
|
||||
log log.dpde-shardlow
|
||||
boundary p p p
|
||||
|
||||
units metal # ev, ps
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
# INPUT FILE FOR DPD_Fluid
|
||||
|
||||
log log.dpde.vv
|
||||
log log.dpde-vv
|
||||
boundary p p p
|
||||
|
||||
units metal # ev, ps
|
||||
173
examples/USER/dpd/dpde-vv/log.dpde-vv.reference
Normal file
173
examples/USER/dpd/dpde-vv/log.dpde-vv.reference
Normal file
@ -0,0 +1,173 @@
|
||||
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
|
||||
@ -1,173 +0,0 @@
|
||||
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
|
||||
@ -1,5 +1,5 @@
|
||||
# Input File for DPD fluid under isoenthalpic conditions using the VV-SSA integration scheme
|
||||
log log.dpdh
|
||||
log log.dpdh-shardlow
|
||||
boundary p p p
|
||||
|
||||
units metal # ev, ps
|
||||
@ -28,4 +28,4 @@ fix 1 all shardlow
|
||||
fix 0 all nph iso 0.0 0.0 1000.0
|
||||
fix 2 all eos/cv 0.0005
|
||||
|
||||
run 100
|
||||
run 100
|
||||
|
||||
@ -1,5 +1,3 @@
|
||||
LAMMPS (7 Dec 2015)
|
||||
# Input File for DPD fluid under isenthalpic conditions using the VV-SSA integration scheme
|
||||
boundary p p p
|
||||
|
||||
units metal # ev, ps
|
||||
@ -42,123 +40,123 @@ Neighbor list info ...
|
||||
master list distance cutoff = 12
|
||||
ghost atom cutoff = 12
|
||||
binsize = 6 -> bins = 22 22 22
|
||||
Memory usage per processor = 6.99064 Mbytes
|
||||
Step Temp Press Volume PotEng KinEng totEnerg Cella Cellb Cellc
|
||||
Memory usage per processor = 6.48143 Mbytes
|
||||
Step Temp Press Volume PotEng KinEng v_totEnergy Cella Cellb Cellc
|
||||
0 239.4274282976 2817.4421750949 2146689.0000000000 2639.8225470740 313.3218455755 6048176597.3066043854 129.0000000000 129.0000000000 129.0000000000
|
||||
1 239.4771405316 2817.4798146419 2146689.0000581890 2639.8304543632 313.3869004818 6048257397.9450139999 129.0000000012 129.0000000012 129.0000000012
|
||||
2 239.5643955010 2817.5423194969 2146689.0002327557 2639.8379071907 313.5010849268 6048391577.0431976318 129.0000000047 129.0000000047 129.0000000047
|
||||
3 239.6633839196 2817.6123662396 2146689.0005237064 2639.8445238058 313.6306241122 6048541946.5712041855 129.0000000105 129.0000000105 129.0000000105
|
||||
4 239.5371222027 2817.5355424336 2146689.0009310376 2639.8505035043 313.4653942786 6048377030.7404508591 129.0000000186 129.0000000186 129.0000000186
|
||||
5 239.6512678169 2817.6153097076 2146689.0014547524 2639.8561498340 313.6147686202 6048548267.9007387161 129.0000000291 129.0000000291 129.0000000291
|
||||
6 239.5617886781 2817.5624195435 2146689.0020948485 2639.8617493725 313.4976735610 6048434730.8591957092 129.0000000420 129.0000000420 129.0000000420
|
||||
7 239.5228587856 2817.5420009502 2146689.0028513218 2639.8666590407 313.4467287471 6048390900.5748634338 129.0000000571 129.0000000571 129.0000000571
|
||||
1 239.4771405316 2817.4798146419 2146689.0000581890 2639.8304543632 313.3869004818 6048257397.9450111389 129.0000000012 129.0000000012 129.0000000012
|
||||
2 239.5643955010 2817.5423194969 2146689.0002327557 2639.8379071907 313.5010849268 6048391577.0431985855 129.0000000047 129.0000000047 129.0000000047
|
||||
3 239.6633839196 2817.6123662396 2146689.0005237064 2639.8445238058 313.6306241122 6048541946.5712032318 129.0000000105 129.0000000105 129.0000000105
|
||||
4 239.5371222027 2817.5355424336 2146689.0009310376 2639.8505035043 313.4653942786 6048377030.7404460907 129.0000000186 129.0000000186 129.0000000186
|
||||
5 239.6512678169 2817.6153097076 2146689.0014547524 2639.8561498340 313.6147686202 6048548267.9007377625 129.0000000291 129.0000000291 129.0000000291
|
||||
6 239.5617886781 2817.5624195435 2146689.0020948485 2639.8617493725 313.4976735610 6048434730.8592004776 129.0000000420 129.0000000420 129.0000000420
|
||||
7 239.5228587856 2817.5420009502 2146689.0028513218 2639.8666590407 313.4467287471 6048390900.5748577118 129.0000000571 129.0000000571 129.0000000571
|
||||
8 239.6066877934 2817.6008649264 2146689.0037241788 2639.8710757645 313.5564298772 6048517265.7987136841 129.0000000746 129.0000000746 129.0000000746
|
||||
9 239.5719861485 2817.5823530300 2146689.0047134170 2639.8752557893 313.5110182737 6048477529.2603597641 129.0000000944 129.0000000944 129.0000000944
|
||||
10 239.5800176776 2817.5915671176 2146689.0058190385 2639.8793778438 313.5215285712 6048497312.1706562042 129.0000001166 129.0000001166 129.0000001166
|
||||
11 239.6299830954 2817.6281223139 2146689.0070410441 2639.8829762049 313.5869148014 6048575788.3208293915 129.0000001410 129.0000001410 129.0000001410
|
||||
12 239.6011995911 2817.6132377273 2146689.0083794324 2639.8860704236 313.5492478526 6048543839.4788341522 129.0000001678 129.0000001678 129.0000001678
|
||||
13 239.6407681166 2817.6427924824 2146689.0098342048 2639.8889816934 313.6010284005 6048607288.5005035400 129.0000001970 129.0000001970 129.0000001970
|
||||
14 239.6981172055 2817.6844100046 2146689.0114053637 2639.8913405110 313.6760771219 6048696632.8825635910 129.0000002285 129.0000002285 129.0000002285
|
||||
15 239.8563971968 2817.7922519039 2146689.0130929090 2639.8934358481 313.8832070208 6048928140.8671445847 129.0000002623 129.0000002623 129.0000002623
|
||||
16 239.8561894618 2817.7971208197 2146689.0148968464 2639.8950496967 313.8829351726 6048938597.9994983673 129.0000002984 129.0000002984 129.0000002984
|
||||
17 239.8816520361 2817.8185621543 2146689.0168171758 2639.8961257823 313.9162562538 6048984631.3226099014 129.0000003369 129.0000003369 129.0000003369
|
||||
18 239.9099966096 2817.8417368960 2146689.0188538977 2639.8965743204 313.9533488047 6049034386.0627689362 129.0000003777 129.0000003777 129.0000003777
|
||||
19 240.0514024347 2817.9389205774 2146689.0210070144 2639.8966103811 314.1383966683 6049243015.4568042755 129.0000004208 129.0000004208 129.0000004208
|
||||
20 239.8802541140 2817.8327386176 2146689.0232765260 2639.8962085210 313.9144268914 6049015081.9802312851 129.0000004662 129.0000004662 129.0000004662
|
||||
21 239.8462621903 2817.8160306167 2146689.0256624296 2639.8953174755 313.8699440502 6048979221.7758684158 129.0000005140 129.0000005140 129.0000005140
|
||||
22 240.0487944678 2817.9533849158 2146689.0281647225 2639.8938590354 314.1349838054 6049274086.0571269989 129.0000005642 129.0000005642 129.0000005642
|
||||
23 240.0966314441 2817.9897873787 2146689.0307834130 2639.8918104774 314.1975846937 6049352238.2649221420 129.0000006166 129.0000006166 129.0000006166
|
||||
24 240.1765312516 2818.0463843765 2146689.0335185044 2639.8891292321 314.3021439554 6049473742.2287292480 129.0000006714 129.0000006714 129.0000006714
|
||||
25 240.1500705973 2818.0336048048 2146689.0363699966 2639.8858785483 314.2675167572 6049446316.4600133896 129.0000007285 129.0000007285 129.0000007285
|
||||
10 239.5800176776 2817.5915671176 2146689.0058190385 2639.8793778438 313.5215285712 6048497312.1706552505 129.0000001166 129.0000001166 129.0000001166
|
||||
11 239.6299830954 2817.6281223139 2146689.0070410441 2639.8829762049 313.5869148014 6048575788.3208351135 129.0000001410 129.0000001410 129.0000001410
|
||||
12 239.6011995911 2817.6132377273 2146689.0083794324 2639.8860704236 313.5492478526 6048543839.4788360596 129.0000001678 129.0000001678 129.0000001678
|
||||
13 239.6407681166 2817.6427924824 2146689.0098342048 2639.8889816934 313.6010284005 6048607288.5005025864 129.0000001970 129.0000001970 129.0000001970
|
||||
14 239.6981172055 2817.6844100046 2146689.0114053637 2639.8913405110 313.6760771219 6048696632.8825626373 129.0000002285 129.0000002285 129.0000002285
|
||||
15 239.8563971968 2817.7922519039 2146689.0130929090 2639.8934358481 313.8832070208 6048928140.8671455383 129.0000002623 129.0000002623 129.0000002623
|
||||
16 239.8561894618 2817.7971208197 2146689.0148968464 2639.8950496967 313.8829351726 6048938597.9994916916 129.0000002984 129.0000002984 129.0000002984
|
||||
17 239.8816520361 2817.8185621543 2146689.0168171758 2639.8961257823 313.9162562538 6048984631.3226108551 129.0000003369 129.0000003369 129.0000003369
|
||||
18 239.9099966096 2817.8417368960 2146689.0188538977 2639.8965743204 313.9533488047 6049034386.0627622604 129.0000003777 129.0000003777 129.0000003777
|
||||
19 240.0514024347 2817.9389205774 2146689.0210070144 2639.8966103811 314.1383966683 6049243015.4568052292 129.0000004208 129.0000004208 129.0000004208
|
||||
20 239.8802541140 2817.8327386176 2146689.0232765260 2639.8962085210 313.9144268914 6049015081.9802341461 129.0000004662 129.0000004662 129.0000004662
|
||||
21 239.8462621903 2817.8160306167 2146689.0256624296 2639.8953174755 313.8699440502 6048979221.7758703232 129.0000005140 129.0000005140 129.0000005140
|
||||
22 240.0487944678 2817.9533849157 2146689.0281647225 2639.8938590354 314.1349838054 6049274086.0571212769 129.0000005642 129.0000005642 129.0000005642
|
||||
23 240.0966314441 2817.9897873787 2146689.0307834130 2639.8918104774 314.1975846937 6049352238.2649183273 129.0000006166 129.0000006166 129.0000006166
|
||||
24 240.1765312516 2818.0463843765 2146689.0335185044 2639.8891292321 314.3021439554 6049473742.2287187576 129.0000006714 129.0000006714 129.0000006714
|
||||
25 240.1500705973 2818.0336048048 2146689.0363699966 2639.8858785483 314.2675167572 6049446316.4600162506 129.0000007285 129.0000007285 129.0000007285
|
||||
26 240.2681423500 2818.1151708195 2146689.0393378921 2639.8825176506 314.4220289603 6049621421.8445177078 129.0000007880 129.0000007880 129.0000007880
|
||||
27 240.4728815247 2818.2527327079 2146689.0424221945 2639.8784158747 314.6899567267 6049916733.3989133835 129.0000008498 129.0000008498 129.0000008498
|
||||
28 240.4793027032 2818.2613348477 2146689.0456229053 2639.8736089473 314.6983596717 6049935208.5422019958 129.0000009139 129.0000009139 129.0000009139
|
||||
29 240.5020619198 2818.2805472685 2146689.0489400285 2639.8681043704 314.7281430587 6049976461.0082149506 129.0000009803 129.0000009803 129.0000009803
|
||||
30 240.5513721776 2818.3167157263 2146689.0523735629 2639.8623484053 314.7926719270 6050054113.1760234833 129.0000010491 129.0000010491 129.0000010491
|
||||
31 240.7340393104 2818.4391703712 2146689.0559235099 2639.8563442170 315.0317155636 6050316995.4599857330 129.0000011202 129.0000011202 129.0000011202
|
||||
27 240.4728815247 2818.2527327079 2146689.0424221945 2639.8784158747 314.6899567267 6049916733.3989181519 129.0000008498 129.0000008498 129.0000008498
|
||||
28 240.4793027032 2818.2613348477 2146689.0456229053 2639.8736089473 314.6983596717 6049935208.5421981812 129.0000009139 129.0000009139 129.0000009139
|
||||
29 240.5020619198 2818.2805472685 2146689.0489400285 2639.8681043704 314.7281430587 6049976461.0082206726 129.0000009803 129.0000009803 129.0000009803
|
||||
30 240.5513721776 2818.3167157263 2146689.0523735629 2639.8623484053 314.7926719270 6050054113.1760177612 129.0000010491 129.0000010491 129.0000010491
|
||||
31 240.7340393104 2818.4391703712 2146689.0559235099 2639.8563442170 315.0317155636 6050316995.4599781036 129.0000011202 129.0000011202 129.0000011202
|
||||
32 240.8254719483 2818.5014640740 2146689.0595898777 2639.8498122053 315.1513670299 6050450731.1168394089 129.0000011936 129.0000011936 129.0000011936
|
||||
33 240.9681573541 2818.5965480750 2146689.0633726656 2639.8425779528 315.3380893908 6050654857.7432937622 129.0000012694 129.0000012694 129.0000012694
|
||||
34 241.0039494187 2818.6217008564 2146689.0672718794 2639.8347174393 315.3849279499 6050708863.9733123779 129.0000013475 129.0000013475 129.0000013475
|
||||
35 241.0314566197 2818.6411150538 2146689.0712875174 2639.8262983643 315.4209246902 6050750551.5649232864 129.0000014279 129.0000014279 129.0000014279
|
||||
36 241.0829173424 2818.6763455617 2146689.0754195810 2639.8174397481 315.4882677207 6050826192.2165832520 129.0000015107 129.0000015107 129.0000015107
|
||||
37 241.2845682012 2818.8087982181 2146689.0796680767 2639.8080129872 315.7521540252 6051110539.1171865463 129.0000015958 129.0000015958 129.0000015958
|
||||
38 241.3214712920 2818.8336260248 2146689.0840330068 2639.7981963574 315.8004465062 6051163849.0412292480 129.0000016833 129.0000016833 129.0000016833
|
||||
39 241.3392127125 2818.8456991528 2146689.0885143690 2639.7879618658 315.8236634561 6051189778.9386844635 129.0000017730 129.0000017730 129.0000017730
|
||||
40 241.5383770555 2818.9753950055 2146689.0931121684 2639.7769824244 316.0842958321 6051468208.8210573196 129.0000018651 129.0000018651 129.0000018651
|
||||
33 240.9681573541 2818.5965480750 2146689.0633726656 2639.8425779528 315.3380893908 6050654857.7432861328 129.0000012694 129.0000012694 129.0000012694
|
||||
34 241.0039494187 2818.6217008564 2146689.0672718794 2639.8347174393 315.3849279499 6050708863.9733209610 129.0000013475 129.0000013475 129.0000013475
|
||||
35 241.0314566197 2818.6411150538 2146689.0712875174 2639.8262983643 315.4209246902 6050750551.5649127960 129.0000014279 129.0000014279 129.0000014279
|
||||
36 241.0829173424 2818.6763455617 2146689.0754195810 2639.8174397481 315.4882677207 6050826192.2165899277 129.0000015107 129.0000015107 129.0000015107
|
||||
37 241.2845682012 2818.8087982181 2146689.0796680767 2639.8080129872 315.7521540252 6051110539.1171846390 129.0000015958 129.0000015958 129.0000015958
|
||||
38 241.3214712920 2818.8336260248 2146689.0840330068 2639.7981963574 315.8004465062 6051163849.0412235260 129.0000016833 129.0000016833 129.0000016833
|
||||
39 241.3392127125 2818.8456991528 2146689.0885143690 2639.7879618658 315.8236634561 6051189778.9386901855 129.0000017730 129.0000017730 129.0000017730
|
||||
40 241.5383770555 2818.9753950055 2146689.0931121684 2639.7769824244 316.0842958321 6051468208.8210506439 129.0000018651 129.0000018651 129.0000018651
|
||||
41 241.5059730674 2818.9543817992 2146689.0978264087 2639.7656512498 316.0418910106 6051423113.2358427048 129.0000019595 129.0000019595 129.0000019595
|
||||
42 241.3907605672 2818.8793800508 2146689.1026570834 2639.7541331920 315.8911205101 6051262121.2551441193 129.0000020563 129.0000020563 129.0000020563
|
||||
43 241.5095917610 2818.9559595711 2146689.1076041958 2639.7424355740 316.0466265406 6051426527.7663173676 129.0000021554 129.0000021554 129.0000021554
|
||||
44 241.6271631762 2819.0312325531 2146689.1126677482 2639.7297705654 316.2004839873 6051588129.8722667694 129.0000022568 129.0000022568 129.0000022568
|
||||
45 241.5702411838 2818.9923790176 2146689.1178477411 2639.7163554760 316.1259941770 6051504737.9250679016 129.0000023606 129.0000023606 129.0000023606
|
||||
46 241.7029985068 2819.0771124986 2146689.1231441777 2639.7024246704 316.2997243538 6051686649.4576063156 129.0000024667 129.0000024667 129.0000024667
|
||||
42 241.3907605672 2818.8793800508 2146689.1026570834 2639.7541331920 315.8911205101 6051262121.2551422119 129.0000020563 129.0000020563 129.0000020563
|
||||
43 241.5095917610 2818.9559595711 2146689.1076041958 2639.7424355740 316.0466265406 6051426527.7663059235 129.0000021554 129.0000021554 129.0000021554
|
||||
44 241.6271631762 2819.0312325531 2146689.1126677482 2639.7297705654 316.2004839873 6051588129.8722610474 129.0000022568 129.0000022568 129.0000022568
|
||||
45 241.5702411838 2818.9923790176 2146689.1178477411 2639.7163554760 316.1259941770 6051504737.9250564575 129.0000023606 129.0000023606 129.0000023606
|
||||
46 241.7029985068 2819.0771124986 2146689.1231441777 2639.7024246704 316.2997243538 6051686649.4576120377 129.0000024667 129.0000024667 129.0000024667
|
||||
47 241.7966144965 2819.1357830868 2146689.1285570571 2639.6882106593 316.4222330191 6051812612.3391046524 129.0000025751 129.0000025751 129.0000025751
|
||||
48 241.8573480255 2819.1726205120 2146689.1340863821 2639.6735287925 316.5017107195 6051891706.4922075272 129.0000026859 129.0000026859 129.0000026859
|
||||
49 241.9611147338 2819.2374095379 2146689.1397321564 2639.6583357477 316.6375029166 6052030804.4275312424 129.0000027990 129.0000027990 129.0000027990
|
||||
50 242.1023518806 2819.3259059811 2146689.1454943856 2639.6424863169 316.8223300428 6052220795.1955356598 129.0000029144 129.0000029144 129.0000029144
|
||||
51 242.1174105473 2819.3319633044 2146689.1513730693 2639.6264141131 316.8420362613 6052233814.9634294510 129.0000030321 129.0000030321 129.0000030321
|
||||
52 242.2534914901 2819.4164594322 2146689.1573682069 2639.6098392671 317.0201158259 6052415218.9485483170 129.0000031522 129.0000031522 129.0000031522
|
||||
53 242.3504633236 2819.4754119996 2146689.1634798055 2639.5930076505 317.1470160479 6052541789.1273956299 129.0000032746 129.0000032746 129.0000032746
|
||||
54 242.2982323323 2819.4368568264 2146689.1697078613 2639.5756353782 317.0786650211 6052459040.6286926270 129.0000033994 129.0000033994 129.0000033994
|
||||
55 242.3452896272 2819.4623310219 2146689.1760523771 2639.5575918586 317.1402455951 6052513743.7400245667 129.0000035265 129.0000035265 129.0000035265
|
||||
56 242.4181903333 2819.5048897011 2146689.1825133534 2639.5390347547 317.2356456249 6052605122.2894468307 129.0000036559 129.0000036559 129.0000036559
|
||||
57 242.5317091656 2819.5739975787 2146689.1890907930 2639.5199828249 317.3841997413 6052753494.0979290009 129.0000037876 129.0000037876 129.0000037876
|
||||
58 242.5478978740 2819.5796954935 2146689.1957846982 2639.5006137388 317.4053847660 6052765744.6257638931 129.0000039217 129.0000039217 129.0000039217
|
||||
59 242.6655316466 2819.6519225743 2146689.2025950695 2639.4808234811 317.5593238156 6052920813.0568265915 129.0000040582 129.0000040582 129.0000040582
|
||||
60 242.8126131177 2819.7431588157 2146689.2095219092 2639.4607996998 317.7517989980 6053116688.6155757904 129.0000041969 129.0000041969 129.0000041969
|
||||
48 241.8573480255 2819.1726205120 2146689.1340863821 2639.6735287925 316.5017107195 6051891706.4921989441 129.0000026859 129.0000026859 129.0000026859
|
||||
49 241.9611147338 2819.2374095379 2146689.1397321564 2639.6583357477 316.6375029166 6052030804.4275226593 129.0000027990 129.0000027990 129.0000027990
|
||||
50 242.1023518806 2819.3259059811 2146689.1454943856 2639.6424863169 316.8223300428 6052220795.1955394745 129.0000029144 129.0000029144 129.0000029144
|
||||
51 242.1174105473 2819.3319633044 2146689.1513730693 2639.6264141131 316.8420362613 6052233814.9634265900 129.0000030321 129.0000030321 129.0000030321
|
||||
52 242.2534914901 2819.4164594322 2146689.1573682069 2639.6098392670 317.0201158259 6052415218.9485445023 129.0000031522 129.0000031522 129.0000031522
|
||||
53 242.3504633236 2819.4754119996 2146689.1634798055 2639.5930076506 317.1470160479 6052541789.1274013519 129.0000032746 129.0000032746 129.0000032746
|
||||
54 242.2982323323 2819.4368568264 2146689.1697078613 2639.5756353782 317.0786650211 6052459040.6286897659 129.0000033994 129.0000033994 129.0000033994
|
||||
55 242.3452896272 2819.4623310219 2146689.1760523771 2639.5575918586 317.1402455951 6052513743.7400159836 129.0000035265 129.0000035265 129.0000035265
|
||||
56 242.4181903333 2819.5048897011 2146689.1825133534 2639.5390347547 317.2356456249 6052605122.2894439697 129.0000036559 129.0000036559 129.0000036559
|
||||
57 242.5317091656 2819.5739975787 2146689.1890907930 2639.5199828249 317.3841997413 6052753494.0979280472 129.0000037876 129.0000037876 129.0000037876
|
||||
58 242.5478978740 2819.5796954935 2146689.1957846982 2639.5006137388 317.4053847660 6052765744.6257629395 129.0000039217 129.0000039217 129.0000039217
|
||||
59 242.6655316466 2819.6519225743 2146689.2025950695 2639.4808234811 317.5593238156 6052920813.0568208694 129.0000040582 129.0000040582 129.0000040582
|
||||
60 242.8126131177 2819.7431588157 2146689.2095219092 2639.4607996998 317.7517989980 6053116688.6155729294 129.0000041969 129.0000041969 129.0000041969
|
||||
61 242.7957124913 2819.7275989047 2146689.2165652174 2639.4406312730 317.7296823362 6053083306.1403274536 129.0000043380 129.0000043380 129.0000043380
|
||||
62 242.9276177041 2819.8088790098 2146689.2237249981 2639.4201279058 317.9022974164 6053257809.6067724228 129.0000044814 129.0000044814 129.0000044814
|
||||
63 243.0465445938 2819.8814758895 2146689.2310012528 2639.3991657500 318.0579286774 6053413673.1989669800 129.0000046272 129.0000046272 129.0000046272
|
||||
64 242.9890585501 2819.8387587817 2146689.2383939880 2639.3781767844 317.9827007328 6053321993.5937957764 129.0000047752 129.0000047752 129.0000047752
|
||||
65 242.9653746583 2819.8180104181 2146689.2459031967 2639.3568184374 317.9517072884 6053277474.4272642136 129.0000049256 129.0000049256 129.0000049256
|
||||
62 242.9276177041 2819.8088790098 2146689.2237249981 2639.4201279058 317.9022974164 6053257809.6067762375 129.0000044814 129.0000044814 129.0000044814
|
||||
63 243.0465445938 2819.8814758895 2146689.2310012528 2639.3991657500 318.0579286774 6053413673.1989650726 129.0000046272 129.0000046272 129.0000046272
|
||||
64 242.9890585501 2819.8387587817 2146689.2383939880 2639.3781767844 317.9827007328 6053321993.5937871933 129.0000047752 129.0000047752 129.0000047752
|
||||
65 242.9653746583 2819.8180104181 2146689.2459031967 2639.3568184374 317.9517072884 6053277474.4272727966 129.0000049256 129.0000049256 129.0000049256
|
||||
66 243.0259297024 2819.8514334947 2146689.2535288804 2639.3352568621 318.0309514181 6053349244.9473772049 129.0000050784 129.0000050784 129.0000050784
|
||||
67 242.9638979697 2819.8046112742 2146689.2612710390 2639.3134547096 317.9497748498 6053248753.9180746078 129.0000052335 129.0000052335 129.0000052335
|
||||
68 243.0283540775 2819.8395632725 2146689.2691296688 2639.2912303374 318.0341240273 6053323807.2197113037 129.0000053909 129.0000053909 129.0000053909
|
||||
69 243.2256418664 2819.9609646019 2146689.2771047787 2639.2684509205 318.2923006889 6053584440.8757410049 129.0000055506 129.0000055506 129.0000055506
|
||||
70 243.2507495334 2819.9706145524 2146689.2851963686 2639.2450126010 318.3251573278 6053605179.1483983994 129.0000057127 129.0000057127 129.0000057127
|
||||
71 243.4287155518 2820.0794853386 2146689.2934044413 2639.2213699915 318.5580489464 6053838914.2552757263 129.0000058771 129.0000058771 129.0000058771
|
||||
67 242.9638979697 2819.8046112742 2146689.2612710390 2639.3134547096 317.9497748498 6053248753.9180717468 129.0000052335 129.0000052335 129.0000052335
|
||||
68 243.0283540775 2819.8395632725 2146689.2691296688 2639.2912303374 318.0341240273 6053323807.2197017670 129.0000053909 129.0000053909 129.0000053909
|
||||
69 243.2256418664 2819.9609646019 2146689.2771047787 2639.2684509205 318.2923006889 6053584440.8757400513 129.0000055506 129.0000055506 129.0000055506
|
||||
70 243.2507495334 2819.9706145524 2146689.2851963686 2639.2450126010 318.3251573278 6053605179.1483964920 129.0000057127 129.0000057127 129.0000057127
|
||||
71 243.4287155518 2820.0794853386 2146689.2934044413 2639.2213699915 318.5580489464 6053838914.2552747726 129.0000058771 129.0000058771 129.0000058771
|
||||
72 243.5097518574 2820.1249498194 2146689.3017290002 2639.1971212009 318.6640954635 6053936535.9274711609 129.0000060439 129.0000060439 129.0000060439
|
||||
73 243.5356790969 2820.1337977544 2146689.3101700447 2639.1723394662 318.6980246193 6053955553.5090150833 129.0000062130 129.0000062130 129.0000062130
|
||||
74 243.5479180498 2820.1331964183 2146689.3187275808 2639.1473868749 318.7140408766 6053954286.7515878677 129.0000063844 129.0000063844 129.0000063844
|
||||
75 243.7115573025 2820.2314361523 2146689.3274016059 2639.1220411207 318.9281840641 6054165201.5909147263 129.0000065581 129.0000065581 129.0000065581
|
||||
76 243.7457279618 2820.2454531429 2146689.3361921217 2639.0963868224 318.9729008040 6054195316.5254135132 129.0000067342 129.0000067342 129.0000067342
|
||||
77 243.8345031069 2820.2948644965 2146689.3450991292 2639.0700900389 319.0890745962 6054301412.5615215302 129.0000069126 129.0000069126 129.0000069126
|
||||
73 243.5356790969 2820.1337977544 2146689.3101700447 2639.1723394661 318.6980246193 6053955553.5090074539 129.0000062130 129.0000062130 129.0000062130
|
||||
74 243.5479180498 2820.1331964183 2146689.3187275808 2639.1473868749 318.7140408766 6053954286.7515821457 129.0000063844 129.0000063844 129.0000063844
|
||||
75 243.7115573025 2820.2314361523 2146689.3274016059 2639.1220411207 318.9281840641 6054165201.5909118652 129.0000065581 129.0000065581 129.0000065581
|
||||
76 243.7457279618 2820.2454531429 2146689.3361921217 2639.0963868224 318.9729008040 6054195316.5254154205 129.0000067342 129.0000067342 129.0000067342
|
||||
77 243.8345031069 2820.2948644965 2146689.3450991292 2639.0700900389 319.0890745962 6054301412.5615310669 129.0000069126 129.0000069126 129.0000069126
|
||||
78 244.0193931195 2820.4067881628 2146689.3541226317 2639.0435094409 319.3310271594 6054541703.5689058304 129.0000070934 129.0000070934 129.0000070934
|
||||
79 243.9919100078 2820.3799166166 2146689.3632626338 2639.0164249037 319.2950619430 6054484044.4218521118 129.0000072765 129.0000072765 129.0000072765
|
||||
80 244.0965612207 2820.4387335935 2146689.3725191355 2638.9888176882 319.4320116291 6054610332.4174270630 129.0000074619 129.0000074619 129.0000074619
|
||||
79 243.9919100078 2820.3799166166 2146689.3632626338 2639.0164249037 319.2950619430 6054484044.4218587875 129.0000072765 129.0000072765 129.0000072765
|
||||
80 244.0965612207 2820.4387335935 2146689.3725191355 2638.9888176882 319.4320116291 6054610332.4174261093 129.0000074619 129.0000074619 129.0000074619
|
||||
81 244.1334315951 2820.4535208568 2146689.3818921377 2638.9608330195 319.4802612965 6054642102.5347270966 129.0000076496 129.0000076496 129.0000076496
|
||||
82 244.3029520408 2820.5543485196 2146689.3913816395 2638.9318525796 319.7021007878 6054858575.1664323807 129.0000078397 129.0000078397 129.0000078397
|
||||
83 244.3445761189 2820.5713690935 2146689.4009876498 2638.9021684795 319.7565712929 6054895140.1710672379 129.0000080321 129.0000080321 129.0000080321
|
||||
84 244.2696671559 2820.5125763350 2146689.4107101629 2638.8720941742 319.6585431986 6054768957.6738977432 129.0000082269 129.0000082269 129.0000082269
|
||||
85 244.5161919319 2820.6629431352 2146689.4205491822 2638.8415194387 319.9811528443 6055091776.5362014771 129.0000084240 129.0000084240 129.0000084240
|
||||
86 244.5641090282 2820.6838080201 2146689.4305047127 2638.8103612394 320.0438585800 6055136595.0767993927 129.0000086234 129.0000086234 129.0000086234
|
||||
87 244.5348240638 2820.6541129118 2146689.4405767513 2638.7789728309 320.0055354056 6055072877.2416133881 129.0000088251 129.0000088251 129.0000088251
|
||||
88 244.6939431427 2820.7468233396 2146689.4507653015 2638.7470269267 320.2137633592 6055271926.6536083221 129.0000090292 129.0000090292 129.0000090292
|
||||
89 244.8800201091 2820.8567117003 2146689.4610703662 2638.7147520097 320.4572692055 6055507852.1186370850 129.0000092356 129.0000092356 129.0000092356
|
||||
90 244.8804280382 2820.8451141876 2146689.4714919478 2638.6820441173 320.4578030336 6055482985.2258615494 129.0000094444 129.0000094444 129.0000094444
|
||||
91 244.9558851986 2820.8815975090 2146689.4820300462 2638.6491836104 320.5565485155 6055561333.3803415298 129.0000096555 129.0000096555 129.0000096555
|
||||
92 244.9965893140 2820.8949614294 2146689.4926846647 2638.6159817170 320.6098151301 6055590051.6433105469 129.0000098689 129.0000098689 129.0000098689
|
||||
93 245.1381056687 2820.9732811388 2146689.5034558061 2638.5824451870 320.7950076360 6055758210.2774286270 129.0000100846 129.0000100846 129.0000100846
|
||||
94 245.2954807041 2821.0619342131 2146689.5143434699 2638.5485198222 321.0009532826 6055948551.7882719040 129.0000103027 129.0000103027 129.0000103027
|
||||
95 245.3535822199 2821.0860553731 2146689.5253476589 2638.5144817512 321.0769866522 6056000363.5151643753 129.0000105232 129.0000105232 129.0000105232
|
||||
96 245.5013476026 2821.1682908185 2146689.5364683764 2638.4801107361 321.2703568219 6056176929.0169973373 129.0000107459 129.0000107459 129.0000107459
|
||||
97 245.4166531417 2821.0989038023 2146689.5477056229 2638.4453663061 321.1595231342 6056028008.1910085678 129.0000109710 129.0000109710 129.0000109710
|
||||
98 245.4121937790 2821.0817490953 2146689.5590593945 2638.4097762390 321.1536874797 6055991214.3494358063 129.0000111984 129.0000111984 129.0000111984
|
||||
99 245.4532592994 2821.0946353191 2146689.5705296928 2638.3738037546 321.2074270397 6056018909.4481058121 129.0000114282 129.0000114282 129.0000114282
|
||||
100 245.7500657390 2821.2735939427 2146689.5821165247 2638.3375549051 321.5958367642 6056403111.1006603241 129.0000116603 129.0000116603 129.0000116603
|
||||
Loop time of 4.26657 on 1 procs for 100 steps with 10125 atoms
|
||||
82 244.3029520408 2820.5543485196 2146689.3913816395 2638.9318525796 319.7021007878 6054858575.1664342880 129.0000078397 129.0000078397 129.0000078397
|
||||
83 244.3445761189 2820.5713690935 2146689.4009876498 2638.9021684795 319.7565712929 6054895140.1710596085 129.0000080321 129.0000080321 129.0000080321
|
||||
84 244.2696671559 2820.5125763350 2146689.4107101629 2638.8720941742 319.6585431986 6054768957.6739044189 129.0000082269 129.0000082269 129.0000082269
|
||||
85 244.5161919319 2820.6629431352 2146689.4205491822 2638.8415194387 319.9811528443 6055091776.5361995697 129.0000084240 129.0000084240 129.0000084240
|
||||
86 244.5641090282 2820.6838080201 2146689.4305047127 2638.8103612394 320.0438585800 6055136595.0767974854 129.0000086234 129.0000086234 129.0000086234
|
||||
87 244.5348240638 2820.6541129118 2146689.4405767513 2638.7789728309 320.0055354056 6055072877.2416200638 129.0000088251 129.0000088251 129.0000088251
|
||||
88 244.6939431427 2820.7468233396 2146689.4507653015 2638.7470269267 320.2137633592 6055271926.6536149979 129.0000090292 129.0000090292 129.0000090292
|
||||
89 244.8800201091 2820.8567117003 2146689.4610703662 2638.7147520097 320.4572692055 6055507852.1186332703 129.0000092356 129.0000092356 129.0000092356
|
||||
90 244.8804280382 2820.8451141876 2146689.4714919478 2638.6820441173 320.4578030336 6055482985.2258749008 129.0000094444 129.0000094444 129.0000094444
|
||||
91 244.9558851986 2820.8815975090 2146689.4820300462 2638.6491836104 320.5565485155 6055561333.3803453445 129.0000096555 129.0000096555 129.0000096555
|
||||
92 244.9965893140 2820.8949614294 2146689.4926846647 2638.6159817170 320.6098151301 6055590051.6433181763 129.0000098689 129.0000098689 129.0000098689
|
||||
93 245.1381056687 2820.9732811388 2146689.5034558061 2638.5824451870 320.7950076360 6055758210.2774200439 129.0000100846 129.0000100846 129.0000100846
|
||||
94 245.2954807041 2821.0619342131 2146689.5143434699 2638.5485198222 321.0009532826 6055948551.7882709503 129.0000103027 129.0000103027 129.0000103027
|
||||
95 245.3535822199 2821.0860553731 2146689.5253476589 2638.5144817512 321.0769866522 6056000363.5151576996 129.0000105232 129.0000105232 129.0000105232
|
||||
96 245.5013476026 2821.1682908185 2146689.5364683764 2638.4801107361 321.2703568219 6056176929.0169925690 129.0000107459 129.0000107459 129.0000107459
|
||||
97 245.4166531417 2821.0989038023 2146689.5477056229 2638.4453663061 321.1595231342 6056028008.1910057068 129.0000109710 129.0000109710 129.0000109710
|
||||
98 245.4121937790 2821.0817490953 2146689.5590593945 2638.4097762390 321.1536874797 6055991214.3494396210 129.0000111984 129.0000111984 129.0000111984
|
||||
99 245.4532592994 2821.0946353191 2146689.5705296928 2638.3738037546 321.2074270397 6056018909.4480972290 129.0000114282 129.0000114282 129.0000114282
|
||||
100 245.7500657390 2821.2735939427 2146689.5821165247 2638.3375549051 321.5958367642 6056403111.1006488800 129.0000116603 129.0000116603 129.0000116603
|
||||
Loop time of 4.05006 on 1 procs for 100 steps with 10125 atoms
|
||||
|
||||
Performance: 2.025 ns/day, 11.852 hours/ns, 23.438 timesteps/s
|
||||
Performance: 2.133 ns/day, 11.250 hours/ns, 24.691 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 | 0.40111 | 0.40111 | 0.40111 | 0.0 | 9.40
|
||||
Neigh | 1.4039 | 1.4039 | 1.4039 | 0.0 | 32.90
|
||||
Comm | 0.040107 | 0.040107 | 0.040107 | 0.0 | 0.94
|
||||
Output | 0.012053 | 0.012053 | 0.012053 | 0.0 | 0.28
|
||||
Modify | 2.4038 | 2.4038 | 2.4038 | 0.0 | 56.34
|
||||
Other | | 0.005648 | | | 0.13
|
||||
Pair | 0.46587 | 0.46587 | 0.46587 | 0.0 | 11.50
|
||||
Neigh | 1.4713 | 1.4713 | 1.4713 | 0.0 | 36.33
|
||||
Comm | 0.05567 | 0.05567 | 0.05567 | 0.0 | 1.37
|
||||
Output | 0.011364 | 0.011364 | 0.011364 | 0.0 | 0.28
|
||||
Modify | 2.0158 | 2.0158 | 2.0158 | 0.0 | 49.77
|
||||
Other | | 0.03004 | | | 0.74
|
||||
|
||||
Nlocal: 10125 ave 10125 max 10125 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,5 +1,5 @@
|
||||
# Input File for DPD fluid under isobaric conditions using the VV-SSA integration scheme
|
||||
log log.dpdp
|
||||
log log.dpdp-shardlow
|
||||
boundary p p p
|
||||
|
||||
units metal
|
||||
@ -24,4 +24,4 @@ thermo_modify format float %15.10f
|
||||
fix 1 all shardlow
|
||||
fix 0 all nph iso 0.0 0.0 1000.0
|
||||
|
||||
run 100
|
||||
run 100
|
||||
|
||||
@ -1,5 +1,3 @@
|
||||
LAMMPS (7 Dec 2015)
|
||||
# Input File for DPD fluid under isobaric conditions using the VV-SSA integration scheme
|
||||
boundary p p p
|
||||
|
||||
units metal
|
||||
@ -38,7 +36,7 @@ Neighbor list info ...
|
||||
master list distance cutoff = 12
|
||||
ghost atom cutoff = 12
|
||||
binsize = 6 -> bins = 12 10 9
|
||||
Memory usage per processor = 2.04518 Mbytes
|
||||
Memory usage per processor = 2.04718 Mbytes
|
||||
Step Temp Press Volume PotEng KinEng TotEng Enthalpy Cella Cellb Cellc
|
||||
0 128.6667660382 3065.7908751302 204306.2673181506 263.2538386154 16.6148533499 279.8686919654 670.8120681014 66.8305353589 57.8900140312 52.8084103339
|
||||
1 128.8781761640 3065.9340218365 204306.2673289568 263.2538784443 16.6421529266 279.8960313709 670.8576613026 66.8305353600 57.8900140323 52.8084103348
|
||||
@ -48,113 +46,113 @@ Step Temp Press Volume PotEng KinEng TotEng Enthalpy Cella Cellb Cellc
|
||||
5 129.5099127127 3066.3516291155 204306.2675883183 263.2544119877 16.7237296261 279.9781416138 670.9930244672 66.8305353883 57.8900140568 52.8084103572
|
||||
6 129.4373658155 3066.2979832897 204306.2677071957 263.2546211781 16.7143615811 279.9689827592 670.9770250342 66.8305354013 57.8900140680 52.8084103674
|
||||
7 129.5468804564 3066.3661894656 204306.2678476885 263.2548635146 16.7285033035 279.9833668181 671.0001068740 66.8305354166 57.8900140813 52.8084103795
|
||||
8 129.6703134859 3066.4427527412 204306.2680097974 263.2551515311 16.7444423199 279.9995938510 671.0260974093 66.8305354343 57.8900140966 52.8084103935
|
||||
9 129.7536784769 3066.4909380739 204306.2681935228 263.2554871768 16.7552073149 280.0106944917 671.0433428967 66.8305354543 57.8900141139 52.8084104093
|
||||
10 129.6933330547 3066.4412060161 204306.2683988648 263.2558667340 16.7474148571 280.0032815912 671.0295886589 66.8305354767 57.8900141333 52.8084104270
|
||||
8 129.6703134859 3066.4427527412 204306.2680097972 263.2551515311 16.7444423199 279.9995938510 671.0260974093 66.8305354343 57.8900140966 52.8084103935
|
||||
9 129.7536784769 3066.4909380739 204306.2681935227 263.2554871768 16.7552073149 280.0106944917 671.0433428967 66.8305354543 57.8900141139 52.8084104093
|
||||
10 129.6933330547 3066.4412060161 204306.2683988647 263.2558667340 16.7474148571 280.0032815912 671.0295886589 66.8305354767 57.8900141333 52.8084104270
|
||||
11 130.0493626138 3066.6716229532 204306.2686258238 263.2562750927 16.7933892692 280.0496643619 671.1053541603 66.8305355014 57.8900141547 52.8084104465
|
||||
12 130.3213016818 3066.8440489028 204306.2688744016 263.2567151478 16.8285050016 280.0852201494 671.1628978279 66.8305355285 57.8900141782 52.8084104680
|
||||
13 130.5593607103 3066.9922169334 204306.2691445990 263.2571951093 16.8592457746 280.1164408840 671.2130131637 66.8305355580 57.8900142037 52.8084104912
|
||||
14 130.1135600843 3066.6777117324 204306.2694364157 263.2576949083 16.8016791453 280.0593740536 671.1158418322 66.8305355898 57.8900142313 52.8084105164
|
||||
12 130.3213016818 3066.8440489028 204306.2688744015 263.2567151478 16.8285050016 280.0852201494 671.1628978279 66.8305355285 57.8900141782 52.8084104680
|
||||
13 130.5593607103 3066.9922169334 204306.2691445989 263.2571951093 16.8592457746 280.1164408840 671.2130131637 66.8305355580 57.8900142037 52.8084104912
|
||||
14 130.1135600843 3066.6777117324 204306.2694364155 263.2576949083 16.8016791453 280.0593740536 671.1158418322 66.8305355898 57.8900142313 52.8084105164
|
||||
15 130.6547963417 3067.0283008545 204306.2697498515 263.2582241459 16.8715694622 280.1297936080 671.2309683942 66.8305356240 57.8900142609 52.8084105434
|
||||
16 130.9755531935 3067.2288355184 204306.2700849087 263.2587905777 16.9129890783 280.1717796560 671.2985268537 66.8305356605 57.8900142926 52.8084105723
|
||||
17 131.2014454974 3067.3641769107 204306.2704415885 263.2594031106 16.9421587513 280.2015618620 671.3455682001 66.8305356994 57.8900143262 52.8084106030
|
||||
18 131.5359721707 3067.5714631111 204306.2708198917 263.2600649028 16.9853564767 280.2454213795 671.4158611542 66.8305357407 57.8900143620 52.8084106356
|
||||
19 131.5639681439 3067.5705655906 204306.2712198193 263.2607641517 16.9889716215 280.2497357731 671.4200618636 66.8305357843 57.8900143997 52.8084106700
|
||||
20 131.8466979060 3067.7405506504 204306.2716413718 263.2614923308 17.0254807658 280.2869730966 671.4789761415 66.8305358302 57.8900144396 52.8084107064
|
||||
21 131.7458606698 3067.6501610601 204306.2720845496 263.2622636973 17.0124595643 280.2747232616 671.4552008593 66.8305358786 57.8900144814 52.8084107445
|
||||
22 132.0934634942 3067.8611721914 204306.2725493531 263.2630740031 17.0573458246 280.3204198277 671.5278060235 66.8305359292 57.8900145253 52.8084107846
|
||||
23 132.1061490539 3067.8452272408 204306.2730357831 263.2639187332 17.0589839221 280.3229026553 671.5282565150 66.8305359823 57.8900145713 52.8084108265
|
||||
24 132.0864187320 3067.8064692879 204306.2735438392 263.2648061201 17.0564361282 280.3212422483 671.5216547458 66.8305360377 57.8900146193 52.8084108703
|
||||
25 132.4555503012 3068.0294628610 204306.2740735222 263.2657237919 17.1041024143 280.3698262063 671.5986754029 66.8305360954 57.8900146693 52.8084109159
|
||||
26 132.5425396026 3068.0605856855 204306.2746248329 263.2666902136 17.1153354198 280.3820256334 671.6148446047 66.8305361555 57.8900147214 52.8084109634
|
||||
27 132.6414561712 3068.0981288018 204306.2751977716 263.2677103029 17.1281086038 280.3958189068 671.6334263968 66.8305362180 57.8900147755 52.8084110128
|
||||
28 132.8195557714 3068.1880757315 204306.2757923386 263.2687564664 17.1511067628 280.4198632292 671.6689417066 66.8305362828 57.8900148316 52.8084110640
|
||||
29 133.0651548752 3068.3224074813 204306.2764085349 263.2698607264 17.1828211924 280.4526819188 671.7188912867 66.8305363500 57.8900148898 52.8084111171
|
||||
30 133.3017656825 3068.4496355722 204306.2770463614 263.2709902617 17.2133749553 280.4843652170 671.7667996729 66.8305364196 57.8900149501 52.8084111721
|
||||
31 133.2181169549 3068.3592522301 204306.2777058183 263.2721596133 17.2025733211 280.4747329344 671.7456431539 66.8305364915 57.8900150123 52.8084112289
|
||||
32 133.5618196837 3068.5561657520 204306.2783869057 263.2733741839 17.2469559586 280.5203301425 671.8163516770 66.8305365658 57.8900150767 52.8084112875
|
||||
33 133.5661113072 3068.5225231843 204306.2790896243 263.2746385114 17.2475101397 280.5221486512 671.8138814999 66.8305366424 57.8900151430 52.8084113481
|
||||
34 133.9344409280 3068.7332886556 204306.2798139751 263.2759490654 17.2950728696 280.5710219350 671.8896325541 66.8305367214 57.8900152115 52.8084114105
|
||||
35 134.0251903481 3068.7554422023 204306.2805599585 263.2773099950 17.3067914225 280.5841014175 671.9055384405 66.8305368027 57.8900152819 52.8084114748
|
||||
36 134.3358662330 3068.9247619878 204306.2813275753 263.2787224847 17.3469092744 280.6256317591 671.9686615663 66.8305368864 57.8900153544 52.8084115409
|
||||
37 134.6482096693 3069.0939486549 204306.2821168267 263.2801733161 17.3872424587 280.6674157749 672.0320214328 66.8305369724 57.8900154290 52.8084116089
|
||||
38 134.2954241696 3068.8129844727 204306.2829277122 263.2816463125 17.3416869550 280.6233332675 671.9521124987 66.8305370609 57.8900155056 52.8084116788
|
||||
39 134.0353990053 3068.5937480649 204306.2837602304 263.2831586466 17.3081096754 280.5912683220 671.8920925677 66.8305371516 57.8900155842 52.8084117505
|
||||
40 134.0661096287 3068.5695889226 204306.2846143801 263.2846992099 17.3120753654 280.5967745753 671.8945197323 66.8305372448 57.8900156649 52.8084118241
|
||||
41 134.3213893449 3068.6956839852 204306.2854901620 263.2862823101 17.3450398611 280.6313221711 671.9451483911 66.8305373403 57.8900157476 52.8084118996
|
||||
42 134.4478159847 3068.7334555670 204306.2863875761 263.2879050936 17.3613654449 280.6492705385 671.9679150326 66.8305374381 57.8900158323 52.8084119769
|
||||
43 134.5229805032 3068.7357045584 204306.2873066232 263.2895707681 17.3710715057 280.6606422738 671.9795753149 66.8305375383 57.8900159191 52.8084120561
|
||||
44 134.2978602830 3068.5344030900 204306.2882473021 263.2912685684 17.3420015325 280.6332701009 671.9265353900 66.8305376409 57.8900160080 52.8084121371
|
||||
45 134.4285957415 3068.5722177449 204306.2892096126 263.2929985679 17.3588835179 280.6518820858 671.9499712659 66.8305377458 57.8900160989 52.8084122200
|
||||
46 134.3890633912 3068.4939450711 204306.2901935543 263.2947639946 17.3537786705 280.6485426651 671.9366525574 66.8305378531 57.8900161918 52.8084123048
|
||||
16 130.9755531935 3067.2288355184 204306.2700849086 263.2587905777 16.9129890783 280.1717796560 671.2985268537 66.8305356605 57.8900142926 52.8084105723
|
||||
17 131.2014454974 3067.3641769107 204306.2704415883 263.2594031106 16.9421587513 280.2015618620 671.3455682001 66.8305356994 57.8900143262 52.8084106030
|
||||
18 131.5359721707 3067.5714631111 204306.2708198916 263.2600649028 16.9853564767 280.2454213795 671.4158611542 66.8305357407 57.8900143620 52.8084106356
|
||||
19 131.5639681439 3067.5705655906 204306.2712198192 263.2607641517 16.9889716215 280.2497357731 671.4200618636 66.8305357843 57.8900143997 52.8084106700
|
||||
20 131.8466979060 3067.7405506504 204306.2716413717 263.2614923308 17.0254807658 280.2869730966 671.4789761415 66.8305358302 57.8900144396 52.8084107064
|
||||
21 131.7458606698 3067.6501610601 204306.2720845494 263.2622636973 17.0124595643 280.2747232616 671.4552008593 66.8305358786 57.8900144814 52.8084107445
|
||||
22 132.0934634942 3067.8611721914 204306.2725493530 263.2630740031 17.0573458246 280.3204198277 671.5278060235 66.8305359292 57.8900145253 52.8084107846
|
||||
23 132.1061490539 3067.8452272408 204306.2730357830 263.2639187332 17.0589839221 280.3229026553 671.5282565150 66.8305359823 57.8900145713 52.8084108265
|
||||
24 132.0864187320 3067.8064692879 204306.2735438391 263.2648061201 17.0564361282 280.3212422483 671.5216547458 66.8305360377 57.8900146193 52.8084108703
|
||||
25 132.4555503012 3068.0294628610 204306.2740735220 263.2657237919 17.1041024143 280.3698262063 671.5986754029 66.8305360954 57.8900146693 52.8084109159
|
||||
26 132.5425396026 3068.0605856855 204306.2746248327 263.2666902136 17.1153354198 280.3820256334 671.6148446047 66.8305361555 57.8900147214 52.8084109634
|
||||
27 132.6414561712 3068.0981288018 204306.2751977713 263.2677103029 17.1281086038 280.3958189068 671.6334263968 66.8305362180 57.8900147755 52.8084110128
|
||||
28 132.8195557714 3068.1880757315 204306.2757923383 263.2687564664 17.1511067628 280.4198632292 671.6689417066 66.8305362828 57.8900148316 52.8084110640
|
||||
29 133.0651548752 3068.3224074813 204306.2764085347 263.2698607264 17.1828211924 280.4526819188 671.7188912867 66.8305363500 57.8900148898 52.8084111171
|
||||
30 133.3017656825 3068.4496355722 204306.2770463612 263.2709902617 17.2133749553 280.4843652170 671.7667996729 66.8305364196 57.8900149501 52.8084111721
|
||||
31 133.2181169549 3068.3592522301 204306.2777058180 263.2721596133 17.2025733211 280.4747329344 671.7456431539 66.8305364915 57.8900150123 52.8084112289
|
||||
32 133.5618196837 3068.5561657520 204306.2783869054 263.2733741839 17.2469559586 280.5203301425 671.8163516770 66.8305365658 57.8900150767 52.8084112875
|
||||
33 133.5661113072 3068.5225231843 204306.2790896240 263.2746385114 17.2475101397 280.5221486512 671.8138814999 66.8305366424 57.8900151430 52.8084113481
|
||||
34 133.9344409280 3068.7332886556 204306.2798139747 263.2759490654 17.2950728696 280.5710219350 671.8896325541 66.8305367214 57.8900152115 52.8084114105
|
||||
35 134.0251903481 3068.7554422023 204306.2805599582 263.2773099950 17.3067914225 280.5841014175 671.9055384405 66.8305368027 57.8900152819 52.8084114748
|
||||
36 134.3358662330 3068.9247619878 204306.2813275750 263.2787224847 17.3469092744 280.6256317591 671.9686615663 66.8305368864 57.8900153544 52.8084115409
|
||||
37 134.6482096693 3069.0939486549 204306.2821168264 263.2801733161 17.3872424587 280.6674157749 672.0320214328 66.8305369724 57.8900154290 52.8084116089
|
||||
38 134.2954241696 3068.8129844727 204306.2829277119 263.2816463125 17.3416869550 280.6233332675 671.9521124987 66.8305370609 57.8900155056 52.8084116788
|
||||
39 134.0353990053 3068.5937480649 204306.2837602301 263.2831586466 17.3081096754 280.5912683220 671.8920925677 66.8305371516 57.8900155842 52.8084117505
|
||||
40 134.0661096287 3068.5695889226 204306.2846143798 263.2846992099 17.3120753654 280.5967745753 671.8945197323 66.8305372448 57.8900156649 52.8084118241
|
||||
41 134.3213893449 3068.6956839852 204306.2854901617 263.2862823101 17.3450398611 280.6313221711 671.9451483911 66.8305373403 57.8900157476 52.8084118996
|
||||
42 134.4478159847 3068.7334555670 204306.2863875760 263.2879050936 17.3613654449 280.6492705385 671.9679150326 66.8305374381 57.8900158323 52.8084119769
|
||||
43 134.5229805032 3068.7357045585 204306.2873066230 263.2895707681 17.3710715057 280.6606422738 671.9795753149 66.8305375383 57.8900159191 52.8084120561
|
||||
44 134.2978602830 3068.5344030900 204306.2882473019 263.2912685684 17.3420015325 280.6332701009 671.9265353900 66.8305376409 57.8900160080 52.8084121371
|
||||
45 134.4285957415 3068.5722177449 204306.2892096124 263.2929985679 17.3588835179 280.6518820858 671.9499712659 66.8305377458 57.8900160989 52.8084122200
|
||||
46 134.3890633912 3068.4939450711 204306.2901935542 263.2947639946 17.3537786705 280.6485426651 671.9366525574 66.8305378531 57.8900161918 52.8084123048
|
||||
47 134.7017020134 3068.6523501535 204306.2911991276 263.2965656113 17.3941499725 280.6907155838 671.9990268961 66.8305379628 57.8900162868 52.8084123914
|
||||
48 135.3432669980 3069.0313768964 204306.2922263343 263.2984321292 17.4769958266 280.7754279559 672.1320739558 66.8305380748 57.8900163838 52.8084124799
|
||||
49 135.2888601690 3068.9393187512 204306.2932751756 263.3003504562 17.4699702247 280.7703206808 672.1152296222 66.8305381891 57.8900164829 52.8084125703
|
||||
50 134.8400369547 3068.5806102794 204306.2943456497 263.3023024093 17.4120132858 280.7143156952 672.0134849110 66.8305383058 57.8900165840 52.8084126625
|
||||
51 134.9125282999 3068.5727411569 204306.2954377556 263.3043099800 17.4213741574 280.7256841374 672.0238519903 66.8305384249 57.8900166871 52.8084127566
|
||||
48 135.3432669980 3069.0313768964 204306.2922263342 263.2984321292 17.4769958266 280.7754279559 672.1320739558 66.8305380748 57.8900163838 52.8084124799
|
||||
49 135.2888601690 3068.9393187512 204306.2932751755 263.3003504562 17.4699702247 280.7703206808 672.1152296222 66.8305381891 57.8900164829 52.8084125703
|
||||
50 134.8400369547 3068.5806102794 204306.2943456496 263.3023024093 17.4120132858 280.7143156952 672.0134849110 66.8305383058 57.8900165840 52.8084126625
|
||||
51 134.9125282999 3068.5727411569 204306.2954377555 263.3043099800 17.4213741574 280.7256841374 672.0238519903 66.8305384249 57.8900166871 52.8084127566
|
||||
52 134.9445761663 3068.5364265426 204306.2965514932 263.3063613000 17.4255125267 280.7318738267 672.0254130468 66.8305385464 57.8900167923 52.8084128526
|
||||
53 134.9641611904 3068.4901429966 204306.2976868617 263.3084644171 17.4280415582 280.7365059753 672.0241453860 66.8305386702 57.8900168996 52.8084129504
|
||||
54 135.1512150560 3068.5555596237 204306.2988438615 263.3106154196 17.4521959894 280.7628114090 672.0587948313 66.8305387963 57.8900170088 52.8084130501
|
||||
55 135.3892315779 3068.6540323579 204306.3000224933 263.3128003337 17.4829312735 280.7957316072 672.1042743302 66.8305389248 57.8900171202 52.8084131516
|
||||
56 135.3265008915 3068.5480189159 204306.3012227569 263.3150330541 17.4748308045 280.7898638585 672.0848902611 66.8305390557 57.8900172335 52.8084132551
|
||||
53 134.9641611904 3068.4901429966 204306.2976868616 263.3084644171 17.4280415582 280.7365059753 672.0241453860 66.8305386702 57.8900168996 52.8084129504
|
||||
54 135.1512150560 3068.5555596237 204306.2988438614 263.3106154196 17.4521959894 280.7628114090 672.0587948313 66.8305387963 57.8900170088 52.8084130501
|
||||
55 135.3892315779 3068.6540323579 204306.3000224932 263.3128003337 17.4829312735 280.7957316072 672.1042743302 66.8305389248 57.8900171202 52.8084131516
|
||||
56 135.3265008915 3068.5480189159 204306.3012227568 263.3150330541 17.4748308045 280.7898638585 672.0848902611 66.8305390557 57.8900172335 52.8084132551
|
||||
57 135.3024634130 3068.4668168613 204306.3024446515 263.3173015297 17.4717268236 280.7890283533 672.0737023745 66.8305391889 57.8900173489 52.8084133603
|
||||
58 135.2521293970 3068.3666950252 204306.3036881770 263.3196055001 17.4652271476 280.7848326476 672.0567417166 66.8305393245 57.8900174664 52.8084134675
|
||||
59 135.0019308452 3068.1306120627 204306.3049533318 263.3219467372 17.4329187872 280.7548655243 671.9966721947 66.8305394625 57.8900175859 52.8084135765
|
||||
60 135.3361178986 3068.2878435126 204306.3062401156 263.3243328810 17.4760726571 280.8004055381 672.0622645090 66.8305396028 57.8900177074 52.8084136874
|
||||
61 135.3139081244 3068.2035774253 204306.3075485289 263.3267589778 17.4732046893 280.7999636671 672.0510797027 66.8305397454 57.8900178310 52.8084138001
|
||||
62 135.7430205344 3068.4226983441 204306.3088785718 263.3292333495 17.5286163545 280.8578497040 672.1369101433 66.8305398905 57.8900179566 52.8084139147
|
||||
63 136.0382527386 3068.5500741031 204306.3102302459 263.3317605359 17.5667399503 280.8985004861 672.1938062135 66.8305400378 57.8900180843 52.8084140311
|
||||
64 136.0795110412 3068.5046583092 204306.3116035513 263.3343072525 17.5720676714 280.9063749238 672.1958919511 66.8305401876 57.8900182140 52.8084141495
|
||||
65 136.5429104992 3068.7428965119 204306.3129984888 263.3368943008 17.6319068534 280.9688011542 672.2887005078 66.8305403397 57.8900183457 52.8084142696
|
||||
66 136.6747848955 3068.7560934485 204306.3144150593 263.3395194563 17.6489359109 280.9884553672 672.3100402808 66.8305404941 57.8900184795 52.8084143917
|
||||
67 136.9345148389 3068.8545703617 204306.3158532632 263.3421896806 17.6824750683 281.0246647490 672.3588099945 66.8305406510 57.8900186154 52.8084145156
|
||||
58 135.2521293970 3068.3666950252 204306.3036881768 263.3196055001 17.4652271476 280.7848326476 672.0567417166 66.8305393245 57.8900174664 52.8084134675
|
||||
59 135.0019308452 3068.1306120627 204306.3049533316 263.3219467372 17.4329187872 280.7548655243 671.9966721947 66.8305394625 57.8900175859 52.8084135765
|
||||
60 135.3361178986 3068.2878435126 204306.3062401155 263.3243328810 17.4760726571 280.8004055381 672.0622645090 66.8305396028 57.8900177074 52.8084136874
|
||||
61 135.3139081244 3068.2035774253 204306.3075485286 263.3267589778 17.4732046893 280.7999636671 672.0510797027 66.8305397454 57.8900178310 52.8084138001
|
||||
62 135.7430205344 3068.4226983441 204306.3088785714 263.3292333495 17.5286163545 280.8578497040 672.1369101433 66.8305398905 57.8900179566 52.8084139147
|
||||
63 136.0382527386 3068.5500741031 204306.3102302457 263.3317605359 17.5667399503 280.8985004861 672.1938062135 66.8305400378 57.8900180843 52.8084140311
|
||||
64 136.0795110412 3068.5046583092 204306.3116035512 263.3343072525 17.5720676714 280.9063749238 672.1958919511 66.8305401876 57.8900182140 52.8084141495
|
||||
65 136.5429104992 3068.7428965120 204306.3129984887 263.3368943008 17.6319068534 280.9688011542 672.2887005078 66.8305403397 57.8900183457 52.8084142696
|
||||
66 136.6747848955 3068.7560934485 204306.3144150592 263.3395194563 17.6489359109 280.9884553672 672.3100402808 66.8305404941 57.8900184795 52.8084143917
|
||||
67 136.9345148389 3068.8545703617 204306.3158532631 263.3421896806 17.6824750683 281.0246647490 672.3588099945 66.8305406510 57.8900186154 52.8084145156
|
||||
68 136.5690881694 3068.5302814448 204306.3173130994 263.3448899028 17.6352871991 280.9801771020 672.2729724748 66.8305408101 57.8900187532 52.8084146414
|
||||
69 137.0307072166 3068.7630696250 204306.3187945680 263.3476374865 17.6948964752 281.0425339617 672.3650168515 66.8305409717 57.8900188932 52.8084147690
|
||||
70 137.1048864397 3068.7333916895 204306.3202976696 263.3504277984 17.7044753039 281.0549031023 672.3736044006 66.8305411356 57.8900190351 52.8084148985
|
||||
71 137.2866532809 3068.7750522066 204306.3218224040 263.3532577755 17.7279470169 281.0812047925 672.4052214764 66.8305413018 57.8900191791 52.8084150299
|
||||
72 137.3464916785 3068.7338430357 204306.3233687716 263.3561237403 17.7356740022 281.0917977425 672.4105624778 66.8305414704 57.8900193252 52.8084151631
|
||||
73 137.4267886898 3068.7058777536 204306.3249367719 263.3590305503 17.7460428263 281.1050733766 672.4202750386 66.8305416414 57.8900194733 52.8084152982
|
||||
74 137.7032214008 3068.8096995216 204306.3265264053 263.3619634311 17.7817388269 281.1437022580 672.4721461079 66.8305418147 57.8900196234 52.8084154352
|
||||
70 137.1048864397 3068.7333916895 204306.3202976695 263.3504277984 17.7044753039 281.0549031023 672.3736044006 66.8305411356 57.8900190351 52.8084148985
|
||||
71 137.2866532809 3068.7750522066 204306.3218224039 263.3532577755 17.7279470169 281.0812047925 672.4052214764 66.8305413018 57.8900191791 52.8084150299
|
||||
72 137.3464916785 3068.7338430357 204306.3233687715 263.3561237403 17.7356740022 281.0917977425 672.4105624778 66.8305414704 57.8900193252 52.8084151631
|
||||
73 137.4267886898 3068.7058777536 204306.3249367717 263.3590305503 17.7460428263 281.1050733766 672.4202750386 66.8305416414 57.8900194733 52.8084152982
|
||||
74 137.7032214008 3068.8096995216 204306.3265264051 263.3619634311 17.7817388269 281.1437022580 672.4721461079 66.8305418147 57.8900196234 52.8084154352
|
||||
75 138.2326481893 3069.0827847254 204306.3281376729 263.3649465758 17.8501041765 281.2150507524 672.5783209650 66.8305419904 57.8900197756 52.8084155740
|
||||
76 138.4006889617 3069.1105563660 204306.3297705764 263.3679794432 17.8718034302 281.2397828734 672.6065975977 66.8305421684 57.8900199299 52.8084157147
|
||||
77 138.5404442761 3069.1182683851 204306.3314251151 263.3710629684 17.8898501576 281.2609131260 672.6287144410 66.8305423489 57.8900200861 52.8084158573
|
||||
78 138.8911793449 3069.2673604038 204306.3331012900 263.3741701271 17.9351408874 281.3093110144 672.6961274554 66.8305425316 57.8900202444 52.8084160017
|
||||
79 138.9740932597 3069.2343926248 204306.3347991016 263.3773233601 17.9458476345 281.3231709947 672.7057867031 66.8305427167 57.8900204048 52.8084161480
|
||||
80 139.4197304629 3069.4447568636 204306.3365185503 263.3805326609 18.0033931609 281.3839258218 672.7933700502 66.8305429042 57.8900205672 52.8084162961
|
||||
81 140.0251352305 3069.7614239791 204306.3382596381 263.3837812869 18.0815696143 281.4653509011 672.9151792214 66.8305430941 57.8900207316 52.8084164461
|
||||
82 140.4343345655 3069.9447540285 204306.3400223668 263.3870704597 18.1344098865 281.5214803462 672.9946899248 66.8305432863 57.8900208981 52.8084165980
|
||||
83 140.8339491089 3070.1205252103 204306.3418067376 263.3904045656 18.1860124661 281.5764170317 673.0720440188 66.8305434808 57.8900210667 52.8084167517
|
||||
84 141.2138258327 3070.2828678237 204306.3436127516 263.3937910919 18.2350662835 281.6288573754 673.1451894287 66.8305436777 57.8900212372 52.8084169073
|
||||
85 141.4316065757 3070.3348892447 204306.3454404097 263.3972231992 18.2631885036 281.6604117028 673.1833809261 66.8305438770 57.8900214099 52.8084170648
|
||||
86 141.6165004814 3070.3639126512 204306.3472897122 263.4006984023 18.2870640172 281.6877624195 673.2144361936 66.8305440787 57.8900215845 52.8084172241
|
||||
87 141.7511192071 3070.3578486993 204306.3491606590 263.4042216826 18.3044474524 281.7086691350 673.2345732314 66.8305442827 57.8900217612 52.8084173853
|
||||
88 141.8992247234 3070.3595802006 204306.3510532502 263.4077909549 18.3235724488 281.7313634037 673.2574919246 66.8305444890 57.8900219400 52.8084175484
|
||||
89 142.0700970483 3070.3750740931 204306.3529674859 263.4114074261 18.3456373433 281.7570447694 673.2851527089 66.8305446978 57.8900221208 52.8084177133
|
||||
90 141.8940825299 3070.1552595577 204306.3549033655 263.4150659370 18.3229084328 281.7379743697 673.2380557076 66.8305449088 57.8900223036 52.8084178801
|
||||
91 141.9603474040 3070.0979256101 204306.3568608879 263.4187731305 18.3314652746 281.7502384052 673.2430123833 66.8305451223 57.8900224885 52.8084180488
|
||||
92 142.2257467272 3070.1741170513 204306.3588400532 263.4225144876 18.3657365240 281.7882510116 673.2907445632 66.8305453381 57.8900226755 52.8084182193
|
||||
93 142.5512734406 3070.2900234935 204306.3608408622 263.4263001648 18.4077720766 281.8340722414 673.3513497860 66.8305455562 57.8900228644 52.8084183917
|
||||
94 142.6487617290 3070.2508281658 204306.3628633148 263.4301422965 18.4203608255 281.8505031221 673.3627864321 66.8305457768 57.8900230555 52.8084185659
|
||||
95 142.7997358153 3070.2465681156 204306.3649074110 263.4340465006 18.4398562429 281.8739027435 673.3856467375 66.8305459996 57.8900232485 52.8084187421
|
||||
96 143.4667389211 3070.5895488558 204306.3669731522 263.4380042392 18.5259869441 281.9639911833 673.5194753590 66.8305462249 57.8900234436 52.8084189200
|
||||
97 143.4616118167 3070.4774890551 204306.3690605390 263.4420072006 18.5253248766 281.9673320772 673.5085306100 66.8305464525 57.8900236408 52.8084190999
|
||||
98 143.3138195521 3070.2680530999 204306.3711695705 263.4460419232 18.5062403307 281.9522822539 673.4667779706 66.8305466824 57.8900238400 52.8084192816
|
||||
99 143.5996384267 3070.3502690101 204306.3733002463 263.4501213575 18.5431483749 281.9932697324 673.5182535421 66.8305469148 57.8900240412 52.8084194652
|
||||
100 143.4332465710 3070.1261458307 204306.3754525657 263.4542352328 18.5216620473 281.9758972802 673.4723054704 66.8305471495 57.8900242445 52.8084196506
|
||||
Loop time of 0.77396 on 1 procs for 100 steps with 1000 atoms
|
||||
76 138.4006889617 3069.1105563660 204306.3297705762 263.3679794432 17.8718034302 281.2397828734 672.6065975977 66.8305421684 57.8900199299 52.8084157147
|
||||
77 138.5404442761 3069.1182683851 204306.3314251149 263.3710629684 17.8898501576 281.2609131260 672.6287144410 66.8305423489 57.8900200861 52.8084158573
|
||||
78 138.8911793449 3069.2673604038 204306.3331012898 263.3741701271 17.9351408874 281.3093110144 672.6961274554 66.8305425316 57.8900202444 52.8084160017
|
||||
79 138.9740932597 3069.2343926248 204306.3347991015 263.3773233601 17.9458476345 281.3231709947 672.7057867031 66.8305427167 57.8900204048 52.8084161480
|
||||
80 139.4197304629 3069.4447568636 204306.3365185501 263.3805326609 18.0033931609 281.3839258218 672.7933700502 66.8305429042 57.8900205672 52.8084162961
|
||||
81 140.0251352305 3069.7614239791 204306.3382596380 263.3837812869 18.0815696143 281.4653509011 672.9151792214 66.8305430941 57.8900207316 52.8084164461
|
||||
82 140.4343345655 3069.9447540285 204306.3400223666 263.3870704597 18.1344098865 281.5214803462 672.9946899248 66.8305432863 57.8900208981 52.8084165980
|
||||
83 140.8339491089 3070.1205252103 204306.3418067374 263.3904045656 18.1860124661 281.5764170317 673.0720440188 66.8305434808 57.8900210667 52.8084167517
|
||||
84 141.2138258327 3070.2828678237 204306.3436127514 263.3937910919 18.2350662835 281.6288573754 673.1451894287 66.8305436777 57.8900212372 52.8084169073
|
||||
85 141.4316065757 3070.3348892447 204306.3454404095 263.3972231992 18.2631885036 281.6604117028 673.1833809261 66.8305438770 57.8900214099 52.8084170648
|
||||
86 141.6165004814 3070.3639126512 204306.3472897119 263.4006984023 18.2870640172 281.6877624195 673.2144361936 66.8305440787 57.8900215845 52.8084172241
|
||||
87 141.7511192071 3070.3578486993 204306.3491606587 263.4042216826 18.3044474524 281.7086691350 673.2345732314 66.8305442827 57.8900217612 52.8084173853
|
||||
88 141.8992247234 3070.3595802006 204306.3510532499 263.4077909549 18.3235724488 281.7313634037 673.2574919246 66.8305444890 57.8900219400 52.8084175484
|
||||
89 142.0700970483 3070.3750740931 204306.3529674857 263.4114074261 18.3456373433 281.7570447694 673.2851527089 66.8305446978 57.8900221208 52.8084177133
|
||||
90 141.8940825299 3070.1552595577 204306.3549033653 263.4150659370 18.3229084328 281.7379743697 673.2380557076 66.8305449088 57.8900223036 52.8084178801
|
||||
91 141.9603474040 3070.0979256101 204306.3568608877 263.4187731305 18.3314652746 281.7502384052 673.2430123833 66.8305451223 57.8900224885 52.8084180488
|
||||
92 142.2257467272 3070.1741170513 204306.3588400529 263.4225144876 18.3657365240 281.7882510116 673.2907445632 66.8305453381 57.8900226755 52.8084182193
|
||||
93 142.5512734406 3070.2900234936 204306.3608408618 263.4263001648 18.4077720766 281.8340722414 673.3513497860 66.8305455562 57.8900228644 52.8084183917
|
||||
94 142.6487617290 3070.2508281658 204306.3628633145 263.4301422965 18.4203608255 281.8505031221 673.3627864321 66.8305457768 57.8900230555 52.8084185659
|
||||
95 142.7997358153 3070.2465681156 204306.3649074107 263.4340465006 18.4398562429 281.8739027435 673.3856467375 66.8305459996 57.8900232485 52.8084187421
|
||||
96 143.4667389211 3070.5895488558 204306.3669731518 263.4380042392 18.5259869441 281.9639911833 673.5194753590 66.8305462249 57.8900234436 52.8084189200
|
||||
97 143.4616118167 3070.4774890551 204306.3690605387 263.4420072006 18.5253248766 281.9673320772 673.5085306100 66.8305464525 57.8900236408 52.8084190999
|
||||
98 143.3138195521 3070.2680530999 204306.3711695701 263.4460419232 18.5062403307 281.9522822539 673.4667779706 66.8305466824 57.8900238400 52.8084192816
|
||||
99 143.5996384267 3070.3502690101 204306.3733002460 263.4501213575 18.5431483749 281.9932697324 673.5182535422 66.8305469148 57.8900240412 52.8084194652
|
||||
100 143.4332465710 3070.1261458307 204306.3754525654 263.4542352328 18.5216620473 281.9758972802 673.4723054704 66.8305471495 57.8900242445 52.8084196506
|
||||
Loop time of 0.363578 on 1 procs for 100 steps with 1000 atoms
|
||||
|
||||
Performance: 11.163 ns/day, 2.150 hours/ns, 129.206 timesteps/s
|
||||
99.2% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
Performance: 23.764 ns/day, 1.010 hours/ns, 275.044 timesteps/s
|
||||
99.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.081886 | 0.081886 | 0.081886 | 0.0 | 10.58
|
||||
Neigh | 0.29547 | 0.29547 | 0.29547 | 0.0 | 38.18
|
||||
Comm | 0.012082 | 0.012082 | 0.012082 | 0.0 | 1.56
|
||||
Output | 0.0047195 | 0.0047195 | 0.0047195 | 0.0 | 0.61
|
||||
Modify | 0.37794 | 0.37794 | 0.37794 | 0.0 | 48.83
|
||||
Other | | 0.001861 | | | 0.24
|
||||
Pair | 0.04388 | 0.04388 | 0.04388 | 0.0 | 12.07
|
||||
Neigh | 0.16374 | 0.16374 | 0.16374 | 0.0 | 45.04
|
||||
Comm | 0.0078104 | 0.0078104 | 0.0078104 | 0.0 | 2.15
|
||||
Output | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.48
|
||||
Modify | 0.14291 | 0.14291 | 0.14291 | 0.0 | 39.31
|
||||
Other | | 0.003504 | | | 0.96
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,6 +1,6 @@
|
||||
# Example for running DPD-RX
|
||||
|
||||
log log.dpdrx
|
||||
log log.dpdrx-shardlow
|
||||
boundary p p p
|
||||
units metal # ev, ps
|
||||
atom_style dpd
|
||||
120
examples/USER/dpd/dpdrx-shardlow/log.dpdrx-shardlow.reference
Normal file
120
examples/USER/dpd/dpdrx-shardlow/log.dpdrx-shardlow.reference
Normal file
@ -0,0 +1,120 @@
|
||||
boundary p p p
|
||||
units metal # ev, ps
|
||||
atom_style dpd
|
||||
atom_modify map array
|
||||
fix 4 all rx kinetics.dpdrx none dense lammps_rk4 1
|
||||
|
||||
lattice hcp 6.6520898 origin 0.0833333333333 0.25 0.25 orient z 1 0 0 orient x 0 1 0 orient y 0 0 1
|
||||
Lattice spacing in x,y,z = 11.5218 10.8628 6.65209
|
||||
region box block 0 6.0 0 6.0 0.0 6.0 units lattice
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 0) to (69.1305 65.1769 39.9125)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
region atoms block 0 6.0 0 6.0 0.0 6.0 units lattice
|
||||
create_atoms 1 region atoms
|
||||
Created 864 atoms
|
||||
|
||||
comm_modify mode single vel yes
|
||||
mass * 222.12
|
||||
|
||||
#Set concentrations
|
||||
set atom * d_rdx 1.00
|
||||
864 settings made for d_rdx
|
||||
set atom * d_h2 0.0
|
||||
864 settings made for d_h2
|
||||
set atom * d_no2 0.0
|
||||
864 settings made for d_no2
|
||||
set atom * d_n2 0.0
|
||||
864 settings made for d_n2
|
||||
set atom * d_hcn 0.0
|
||||
864 settings made for d_hcn
|
||||
set atom * d_no 0.0
|
||||
864 settings made for d_no
|
||||
set atom * d_h2o 0.0
|
||||
864 settings made for d_h2o
|
||||
set atom * d_co 0.0
|
||||
864 settings made for d_co
|
||||
set atom * d_co2 0.0
|
||||
864 settings made for d_co2
|
||||
|
||||
#Set the kinetic temperature of the particles
|
||||
velocity all create 2065.0 875661 dist gaussian
|
||||
|
||||
#Set the internal temperature of the particles
|
||||
set atom * dpd/theta 2065.00
|
||||
864 settings made for dpd/theta
|
||||
|
||||
timestep 0.001
|
||||
|
||||
pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00
|
||||
pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00
|
||||
pair_coeff * * exp6/rx params.exp6 1fluid 1fluid 1.0 1.0 16.00
|
||||
|
||||
fix 1 all shardlow
|
||||
fix 2 all nve
|
||||
fix 3 all eos/table/rx linear table.eos 4001 KEYWORD thermo.dpdrx
|
||||
|
||||
compute dpdU all dpd
|
||||
compute dpdUatom all dpd/atom
|
||||
compute crdx all property/atom d_rdx
|
||||
|
||||
variable totEnergy equal pe+c_dpdU[1]+c_dpdU[2]+c_dpdU[3]
|
||||
|
||||
thermo 1
|
||||
thermo_style custom step temp press vol pe ke c_dpdU[1] c_dpdU[2] c_dpdU[3] v_totEnergy c_dpdU[4]
|
||||
thermo_modify format float %15.8f flush yes
|
||||
|
||||
dump 2 all custom 1 dump.dpdrx id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx
|
||||
dump_modify 2 sort id
|
||||
|
||||
run 10
|
||||
Neighbor list info ...
|
||||
2 neighbor list requests
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 18
|
||||
ghost atom cutoff = 18
|
||||
binsize = 9 -> bins = 8 8 5
|
||||
Memory usage per processor = 6.52436 Mbytes
|
||||
Step Temp Press Volume PotEng KinEng c_dpdU[1] c_dpdU[2] c_dpdU[3] v_totEnergy c_dpdU[4]
|
||||
0 2065.00000000 1368.17463335 179834.51777865 0.00000000 230.35385810 3841.42393279 3841.42393279 0.00000000 7682.84786557 2065.00000000
|
||||
1 2064.93210437 1368.12964881 179834.51777865 0.00000000 230.34628424 3841.42393279 3841.43150665 0.00000000 7682.85543943 2065.20275230
|
||||
2 2067.82089565 1370.04362990 179834.51777865 -0.00000000 230.66853326 3841.42393279 3841.10925763 0.00000000 7682.53319042 2065.32453473
|
||||
3 2070.45225169 1371.78704616 179834.51777865 -0.00000000 230.96206499 3841.42393279 3840.81572590 0.00000000 7682.23965869 2065.45336917
|
||||
4 2075.00241157 1374.80177416 179834.51777865 -0.00000000 231.46964217 3841.42393279 3840.30814872 0.00000000 7681.73208151 2065.52973333
|
||||
5 2073.96509212 1374.11449370 179834.51777865 -0.00000000 231.35392762 3841.42393279 3840.42386327 0.00000000 7681.84779605 2065.76011517
|
||||
6 2074.26516936 1374.31331117 179834.51777865 -0.00000000 231.38740169 3841.42393279 3840.39038920 0.00000000 7681.81432198 2065.95399323
|
||||
7 2071.41069700 1372.42206822 179834.51777865 -0.00000000 231.06898100 3841.42393279 3840.70880989 0.00000000 7682.13274267 2066.23407076
|
||||
8 2071.35844957 1372.38745146 179834.51777865 -0.00000000 231.06315272 3841.42393279 3840.71463817 0.00000000 7682.13857095 2066.43766287
|
||||
9 2071.35676496 1372.38633532 179834.51777865 -0.00000000 231.06296480 3841.42393279 3840.71482609 0.00000000 7682.13875887 2066.64001166
|
||||
10 2066.53172340 1369.18948328 179834.51777865 -0.00000000 230.52472415 3841.42393279 3841.25306673 0.00000000 7682.67699952 2066.97516855
|
||||
Loop time of 0.289778 on 1 procs for 10 steps with 864 atoms
|
||||
|
||||
Performance: 2.982 ns/day, 8.049 hours/ns, 34.509 timesteps/s
|
||||
99.4% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.16405 | 0.16405 | 0.16405 | 0.0 | 56.61
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.23
|
||||
Output | 0.037718 | 0.037718 | 0.037718 | 0.0 | 13.02
|
||||
Modify | 0.087281 | 0.087281 | 0.087281 | 0.0 | 30.12
|
||||
Other | | 7.057e-05 | | | 0.02
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2700 ave 2700 max 2700 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 55296 ave 55296 max 55296 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 55296
|
||||
Ave neighs/atom = 64
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:00
|
||||
Reference in New Issue
Block a user