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rename some examples folders

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This commit is contained in:
Axel Kohlmeyer
2021-06-29 20:21:53 -04:00
parent 878795e64a
commit 9d208c9ebd
396 changed files with 32 additions and 20 deletions
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20266
examples/PACKAGES/dpd-react/dpd-vv/data.dpd Normal file
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examples/PACKAGES/dpd-react/dpd-vv/in.dpd-vv Normal file
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# INPUT FILE FOR DPD_Fluid
boundary p p p
units metal # ev, ps
atom_style dpd # atomic atom style can also be used
read_data data.dpd
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

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examples/PACKAGES/dpd-react/dpd-vv/log.dpd-vv.reference Normal file
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boundary p p p
units metal # ev, ps
atom_style dpd # atomic atom style can also be used
read_data data.dpd
orthogonal box = (-64.5 -64.5 -64.5) to (64.5 64.5 64.5)
1 by 1 by 1 MPI processor grid
reading atoms ...
10125 atoms
reading velocities ...
10125 velocities
comm_modify mode single vel yes
mass 1 125.9
pair_style dpd/fdt 300.0 8.6 245455
pair_coeff 1 1 0.075 0.022 8.60
neighbor 2.0 bin
neigh_modify every 1 delay 0 check no once no
timestep 0.001
fix 2 all nve
variable totEnergy equal pe+ke
thermo 10
thermo_style custom step temp press pe ke v_totEnergy
thermo_modify format float %24.16f
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.6
ghost atom cutoff = 10.6
binsize = 5.3 -> bins = 25 25 25
Memory usage per processor = 3.36353 Mbytes
Step Temp Press PotEng KinEng v_totEnergy
0 301.4391322267262012 1549.5478087303108623 1188.6488072196075336 394.4722035796053206 1583.1210107992128542
10 301.1781716844517973 1472.5220704074272362 1188.7073118945888837 394.1307028613744592 1582.8380147559632860
20 301.3348035346627398 1561.5334938481948939 1188.7674931713575006 394.3356759537763878 1583.1031691251339453
30 301.2401656988171226 1589.1590400358682018 1188.8329522652118158 394.2118300702898637 1583.0447823355016226
40 301.2467282647567117 1612.7005954259220744 1188.8998661625830664 394.2204180390389752 1583.1202842016220984
50 301.3868530330685758 1538.2867560691233848 1188.9661306187101673 394.4037894736757153 1583.3699200923858825
60 301.2473566745931635 1442.8478446697065465 1189.0327863162424364 394.2212403948197448 1583.2540267110621244
70 301.3817325834245366 1449.9468021148002208 1189.0958917710283913 394.3970887011532795 1583.4929804721816708
80 301.6350661579102166 1528.7144337987854215 1189.1603115791012897 394.7286085427540456 1583.8889201218553353
90 301.1547075640817752 1512.1770835959378019 1189.2223449446209997 394.0999970163866237 1583.3223419610076235
100 301.1746038085076975 1564.5706067669673303 1189.2844219062417324 394.1260338329196315 1583.4104557391613071
110 301.2018622721547558 1515.4879381876448861 1189.3504251156646205 394.1617050682420427 1583.5121301839067200
120 301.0009801124808178 1557.0329613835117470 1189.4208319594404202 393.8988247062895880 1583.3196566657300082
130 301.0638502637480656 1548.3634383875796630 1189.4951157625748692 393.9810984539830656 1583.4762142165579917
140 301.0311113459680428 1495.2262845183092850 1189.5675481417179071 393.9382553335690318 1583.5058034752869389
150 300.8177209477242400 1428.8898919254613702 1189.6378084330838192 393.6590063190295155 1583.2968147521132778
160 300.8119775481491160 1570.2720283468329399 1189.7083716809172529 393.6514903357206663 1583.3598620166378623
170 300.9335106840651406 1557.4332901198370109 1189.7769958158935424 393.8105322078843642 1583.5875280237778497
180 300.5874591455081486 1520.5298514112455450 1189.8453389121095825 393.3576788840364884 1583.2030177961460140
190 300.4011803057076122 1519.7398182018539501 1189.9061296006261728 393.1139088603054574 1583.0200384609315734
200 300.2169140033789745 1458.2437505784337191 1189.9657655046762557 392.8727725028986129 1582.8385380075749254
210 300.2545970072604860 1496.2729155341944534 1190.0262935280240981 392.9220856012638592 1582.9483791292880142
220 300.3703364838470407 1606.0230144299605399 1190.0833027226285594 393.0735457187111024 1583.1568484413396618
230 300.2033407044385172 1459.9549740461736747 1190.1416131684936772 392.8550100806698424 1582.9966232491635765
240 300.4842762279440080 1670.3474276721599381 1190.2009109755040299 393.2226506527560446 1583.4235616282601313
250 300.2564573977281270 1557.2460328592953829 1190.2596238049020485 392.9245201634982436 1583.1841439684003490
260 300.0449762246657883 1505.0192578442308786 1190.3199416408031084 392.6477696177504413 1582.9677112585536634
270 300.0116460395994977 1509.1981340752856795 1190.3755696034054381 392.6041527474002351 1582.9797223508057868
280 300.3512486599618114 1518.9752783067131077 1190.4261072017084189 393.0485668253141966 1583.4746740270225018
290 300.3552418223667360 1555.5638176571358144 1190.4711084084597132 393.0537923962660898 1583.5249008047258030
300 300.1459940856700541 1599.6176002364238684 1190.5119834703855304 392.7799645916971940 1583.2919480620826107
310 300.0728060417839629 1641.1130631848714074 1190.5527862243700383 392.6841885431988999 1583.2369747675688814
320 300.2437004299284808 1480.0125150324981860 1190.5921170370866093 392.9078260164519065 1583.4999430535385727
330 300.0598571495680176 1558.1995284077863744 1190.6308838646664299 392.6672432381596991 1583.2981271028261290
340 300.2932457229409806 1504.8291140224332594 1190.6648789420762569 392.9726624587786432 1583.6375414008548432
350 300.0508025680157402 1578.6970748006153826 1190.6930603315840926 392.6553941437470598 1583.3484544753312093
360 300.2273424995200344 1514.2714360556162774 1190.7166098654090547 392.8864195427583468 1583.6030294081674583
370 300.1967941947077634 1511.8859175802745085 1190.7410406890937793 392.8464431235526035 1583.5874838126464965
380 300.4506922864079002 1551.8880937733540577 1190.7641303867108036 393.1787017091508005 1583.9428320958616041
390 300.6154615731481954 1491.6540598720923754 1190.7833472426696062 393.3943236927418070 1584.1776709354114701
400 300.4131888226039564 1518.2806993851902462 1190.8000216950690628 393.1296235622648396 1583.9296452573339593
410 300.2164206099614603 1492.4202869919304248 1190.8161806634459481 392.8721268336147432 1583.6883074970605776
420 299.9241651579524728 1437.1178040001384488 1190.8321211036075056 392.4896726667966504 1583.3217937704041560
430 300.1750324308378595 1592.1759851574131517 1190.8470728579757179 392.8179650328543744 1583.6650378908300354
440 300.3203232687657760 1610.5956304714268299 1190.8532393510404290 393.0080969396641422 1583.8613362907044575
450 300.3593377128640896 1514.2015724302684703 1190.8519495611071761 393.0591524002515484 1583.9111019613587814
460 300.2776675433437958 1593.6798981330243805 1190.8459747756926390 392.9522763901615008 1583.7982511658542535
470 299.8777606563147629 1525.3321416074672925 1190.8391264353913357 392.4289463573695116 1583.2680727927609041
480 300.0893325105251392 1577.2512023261467675 1190.8279401949503153 392.7058155711616223 1583.5337557661118808
490 299.7991035093194228 1480.4333732192599200 1190.8067847458821689 392.3260132780664549 1583.1327980239486806
500 299.9677949259065599 1495.0278787582656150 1190.7825410253908558 392.5467678772936324 1583.3293089026844882
510 300.0900811274784701 1639.6696686241473344 1190.7573430643653865 392.7067952335466430 1583.4641382979120863
520 299.9891246673825549 1600.2278532870598156 1190.7251960532676094 392.5746806106526492 1583.2998766639202586
530 300.1603400289337173 1539.5535066502900463 1190.6928984528919955 392.7987381192410226 1583.4916365721330749
540 300.3076269358370496 1595.8675994337252178 1190.6566703473422422 392.9914821412112360 1583.6481524885534782
550 300.4698674068499713 1466.7075904710529812 1190.6131481694715148 393.2037948414154016 1583.8169430108869165
560 300.7206981383458810 1630.2609903270986251 1190.5710873654240913 393.5320393883253018 1584.1031267537493932
570 300.8610815763000232 1556.2884022342987009 1190.5267109994711063 393.7157493257404326 1584.2424603252115958
580 300.8964633483231523 1554.3498972944137222 1190.4812222884627317 393.7620509637309283 1584.2432732521936032
590 300.9107621433563509 1547.4258400009323395 1190.4362818919200890 393.7807627916996580 1584.2170446836198607
600 301.3417451159046436 1536.4134563739603436 1190.3902887741262475 394.3447599132098844 1584.7350486873360751
610 301.6508989111560481 1593.7194612348341707 1190.3421610929228791 394.7493277540106646 1585.0914888469335438
620 301.5698128071562110 1576.1181463329294274 1190.2920606752038566 394.6432160694121194 1584.9352767446159760
630 301.3274041972169357 1509.2272524137147229 1190.2374741364669717 394.3259929609754408 1584.5634670974422988
640 301.3505920687090907 1592.1600851563935066 1190.1794204537054611 394.3563372984748980 1584.5357577521804160
650 301.5804461741749378 1544.9875554279790322 1190.1204065811848523 394.6571312093886377 1584.7775377905734331
660 301.3626783799006148 1580.4147481776212771 1190.0589205400185620 394.3721538043599821 1584.4310743443784304
670 301.3027587470089088 1570.9258836881758725 1189.9974183012859612 394.2937411926666869 1584.2911594939525912
680 301.1174106753824731 1503.7441951732287180 1189.9385560058665305 394.0511891998194756 1583.9897452056859493
690 301.1637317889510541 1485.4239754399416142 1189.8822999581352633 394.1118063851420743 1583.9941063432772808
700 300.7577284964789897 1497.3081311764312886 1189.8265818908062101 393.5804984150753967 1583.4070803058816637
710 300.7582337772330447 1443.2789996571248139 1189.7722579196470178 393.5811596404810757 1583.3534175601280367
720 300.7789291839182511 1480.1771366249440689 1189.7219401607021609 393.6082422644880126 1583.3301824251902872
730 300.2392032164642046 1573.9469162403461269 1189.6722050348253106 392.9019408293094102 1582.5741458641346071
740 300.1498721141534816 1495.8935024851559774 1189.6232009109407954 392.7850394949790029 1582.4082404059197415
750 299.7668955745960488 1587.0579224766690913 1189.5725329834676813 392.2838650178547937 1581.8563980013225319
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
790 299.8879395255003146 1498.3733949813793060 1189.3295612656791036 392.4422667279793586 1581.7718279936584622
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
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
890 299.4069994806970385 1463.6021272210480220 1188.5912631304522620 391.8128942975925497 1580.4041574280447549
900 299.3089704777128190 1566.2168185333516703 1188.5136206415770630 391.6846106320437571 1580.1982312736208769
910 299.5247041888713397 1495.6606753393330109 1188.4345654328317323 391.9669261754785907 1580.4014916083103799
920 298.9408951189174672 1640.3193219922013668 1188.3550783333537311 391.2029362827487944 1579.5580146161025823
930 299.1796032826329110 1446.8716230397405980 1188.2706215145828992 391.5153168773241532 1579.7859383919071661
940 299.3701987753103708 1492.9872751566551869 1188.1849188108449198 391.7647358012489462 1579.9496546120938092
950 299.2072786172182077 1562.8791943561973312 1188.0966113636363843 391.5515336423407575 1579.6481450059770850
960 299.3656085727831737 1560.6583667351615077 1188.0078929542073638 391.7587289258562464 1579.7666218800636670
970 299.3550703551496781 1470.6811691697550941 1187.9234716336209203 391.7449383011918940 1579.6684099348128711
980 299.3253482475718101 1439.7552468745370788 1187.8461953635626287 391.7060430682316792 1579.5522384317941942
990 299.5720628053319956 1537.8753917835106222 1187.7698518865308870 392.0289010679078388 1579.7987529544386689
1000 299.6565043425953263 1587.6003924665003524 1187.6939067472803799 392.1394037721581185 1579.8333105194385553
Loop time of 16.4015 on 1 procs for 1000 steps with 10125 atoms
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