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lammps/examples/USER/dpd/multi-lucy/log.multi-lucy.reference
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units metal # ev, ps
atom_style dpd
atom_modify map array
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
variable xrep equal 10.0
variable yrep equal 10.0
variable zrep equal 10.0
region box block 0 ${xrep} 0 ${yrep} 0.0 ${zrep} units lattice
region box block 0 10 0 ${yrep} 0.0 ${zrep} units lattice
region box block 0 10 0 10 0.0 ${zrep} units lattice
region box block 0 10 0 10 0.0 10 units lattice
create_box 2 box
Created orthogonal box = (0 0 0) to (115.218 108.628 66.5209)
1 by 1 by 1 MPI processor grid
region atoms block 0 ${xrep} 0 ${yrep} 0.0 ${zrep} units lattice
region atoms block 0 10 0 ${yrep} 0.0 ${zrep} units lattice
region atoms block 0 10 0 10 0.0 ${zrep} units lattice
region atoms block 0 10 0 10 0.0 10 units lattice
create_atoms 1 region atoms
Created 4000 atoms
variable newx equal xhi*0.99998623082367843
variable newy equal yhi*0.96972098958539854
change_box all x final 0.0 ${newx} y final 0.0 ${newy} remap units box
change_box all x final 0.0 115.21598865 y final 0.0 ${newy} remap units box
change_box all x final 0.0 115.21598865 y final 0.0 105.339018016667 remap units box
orthogonal box = (0 0 0) to (115.216 108.628 66.5209)
orthogonal box = (0 0 0) to (115.216 105.339 66.5209)
comm_modify vel yes
mass * 222.12
timestep 0.01
pair_style multi/lucy linear 74923
pair_coeff * * table.multibody KEYWORD 16.00
fix 2 all nve
neighbor 0.0 bin
neigh_modify every 1 delay 0 check no once no
variable totEnergy equal pe+ke
thermo 1
thermo_style custom step temp press vol pe ke v_totEnergy pxx pyy pzz lx ly lz
thermo_modify format float %15.8f flush yes
velocity all create 300.00 9198783 mom yes rot yes dist gaussian
run 100
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 = 16
ghost atom cutoff = 16
binsize = 8 -> bins = 15 14 9
Memory usage per processor = 3.86201 Mbytes
Step Temp Press Volume PotEng KinEng totEnerg Pxx Pyy Pzz Lx Ly Lz
0 300.00000000 1214.85216295 807346.78400379 -22.12267153 155.07339596 132.95072442 1220.12471110 1216.91825878 1207.51351897 115.21598865 105.33901802 66.52089800
1 299.98155049 1215.02568640 807346.78400379 -22.11313423 155.06385920 132.95072496 1220.29979706 1217.09227333 1207.68498882 115.21598865 105.33901802 66.52089800
2 299.92623729 1215.54625966 807346.78400379 -22.08453879 155.03526718 132.95072838 1220.82084147 1217.61430453 1208.20363298 115.21598865 105.33901802 66.52089800
3 299.83415613 1216.41405238 807346.78400379 -22.03693661 154.98766938 132.95073277 1221.68800899 1218.48449656 1209.06965158 115.21598865 105.33901802 66.52089800
4 299.70545314 1217.62933713 807346.78400379 -21.97040218 154.92114135 132.95073917 1222.90156854 1219.70309293 1210.28334991 115.21598865 105.33901802 66.52089800
5 299.54032469 1219.19252381 807346.78400379 -21.88503806 154.83578459 132.95074652 1224.46192758 1221.27047105 1211.84517279 115.21598865 105.33901802 66.52089800
6 299.33901717 1221.10411140 807346.78400379 -21.78097017 154.73172645 132.95075628 1226.36958369 1223.18709408 1213.75565644 115.21598865 105.33901802 66.52089800
7 299.10182669 1223.36472005 807346.78400379 -21.65835298 154.60912001 132.95076703 1228.62515623 1225.45354361 1216.01546031 115.21598865 105.33901802 66.52089800
8 298.82909869 1225.97503292 807346.78400379 -21.51736396 154.46814382 132.95077986 1231.22932809 1228.07046194 1218.62530873 115.21598865 105.33901802 66.52089800
9 298.52122747 1228.93581631 807346.78400379 -21.35820794 154.30900169 132.95079375 1234.18286483 1231.03857404 1221.58601007 115.21598865 105.33901802 66.52089800
10 298.17865561 1232.24787196 807346.78400379 -21.18111335 154.13192242 132.95080907 1237.48656650 1234.35864137 1224.89840803 115.21598865 105.33901802 66.52089800
11 297.80187339 1235.91202348 807346.78400379 -20.98633355 153.93715943 132.95082588 1241.14125365 1238.03144867 1228.56336813 115.21598865 105.33901802 66.52089800
12 297.39141808 1239.92908534 807346.78400379 -20.77414622 153.72499044 132.95084421 1245.14773653 1242.05777276 1232.58174674 115.21598865 105.33901802 66.52089800
13 296.94787317 1244.29983696 807346.78400379 -20.54485317 153.49571705 132.95086388 1249.50678888 1246.43835699 1236.95436501 115.21598865 105.33901802 66.52089800
14 296.47186749 1249.02497601 807346.78400379 -20.29877921 153.24966432 132.95088511 1254.21910126 1251.17386419 1241.68196256 115.21598865 105.33901802 66.52089800
15 295.96407431 1254.10509565 807346.78400379 -20.03627262 152.98718028 132.95090766 1259.28525845 1256.26485345 1246.76517504 115.21598865 105.33901802 66.52089800
16 295.42521029 1259.54064168 807346.78400379 -19.75770388 152.70863537 132.95093149 1264.70569635 1261.71173740 1252.20449129 115.21598865 105.33901802 66.52089800
17 294.85603433 1265.33187598 807346.78400379 -19.46346575 152.41442187 132.95095612 1270.48066555 1267.51474571 1258.00021668 115.21598865 105.33901802 66.52089800
18 294.25734640 1271.47883112 807346.78400379 -19.15397066 152.10495330 132.95098265 1276.61018593 1273.67387925 1264.15242818 115.21598865 105.33901802 66.52089800
19 293.62998623 1277.98128944 807346.78400379 -18.82965389 151.78066373 132.95100984 1283.09402558 1280.18888963 1270.66095310 115.21598865 105.33901802 66.52089800
20 292.97483191 1284.83872635 807346.78400379 -18.49096827 151.44200705 132.95103877 1289.93164440 1287.05922263 1277.52531201 115.21598865 105.33901802 66.52089800
21 292.29279840 1292.05029131 807346.78400379 -18.13838752 151.08945620 132.95106869 1297.12217493 1294.28399932 1284.74469966 115.21598865 105.33901802 66.52089800
22 291.58483599 1299.61476577 807346.78400379 -17.77240299 150.72350242 132.95109943 1304.66438055 1301.86197418 1292.31794256 115.21598865 105.33901802 66.52089800
23 290.85192865 1307.53051634 807346.78400379 -17.39352373 150.34465432 132.95113059 1312.55660811 1309.79148860 1300.24345231 115.21598865 105.33901802 66.52089800
24 290.09509230 1315.79547784 807346.78400379 -17.00227296 149.95343704 132.95116409 1320.79677086 1318.07045430 1308.51920836 115.21598865 105.33901802 66.52089800
25 289.31537304 1324.40713625 807346.78400379 -16.59919365 149.55039133 132.95119768 1329.38233222 1326.69633585 1317.14274068 115.21598865 105.33901802 66.52089800
26 288.51384364 1333.36102314 807346.78400379 -16.18484030 149.13607171 132.95123141 1338.30880774 1335.66464732 1326.10961436 115.21598865 105.33901802 66.52089800
27 287.69159987 1342.65187212 807346.78400379 -15.75977816 148.71104460 132.95126644 1347.57091685 1344.97010766 1335.41459186 115.21598865 105.33901802 66.52089800
28 286.84975866 1352.27397111 807346.78400379 -15.32458588 148.27588735 132.95130146 1357.16294383 1354.60697533 1345.05199418 115.21598865 105.33901802 66.52089800
29 285.98945385 1362.21810390 807346.78400379 -14.87984825 147.83118606 132.95133781 1367.07572944 1364.56591875 1355.01266352 115.21598865 105.33901802 66.52089800
30 285.11183157 1372.47402741 807346.78400379 -14.42615956 147.37753316 132.95137360 1377.29907470 1374.83660611 1365.28640141 115.21598865 105.33901802 66.52089800
31 284.21805121 1383.03399379 807346.78400379 -13.96411808 146.91552798 132.95140990 1387.82524185 1385.41127290 1375.86546663 115.21598865 105.33901802 66.52089800
32 283.30928639 1393.88949451 807346.78400379 -13.49433043 146.44577716 132.95144673 1398.64569849 1396.28141986 1386.74136518 115.21598865 105.33901802 66.52089800
33 282.38672308 1405.03145788 807346.78400379 -13.01741017 145.96889373 132.95148357 1409.75134678 1407.43799592 1397.90503094 115.21598865 105.33901802 66.52089800
34 281.45155812 1416.45050120 807346.78400379 -12.53397537 145.48549639 132.95152102 1421.13275266 1418.87162072 1409.34713021 115.21598865 105.33901802 66.52089800
35 280.50499797 1428.13709818 807346.78400379 -12.04465038 144.99620873 132.95155835 1432.78036207 1430.57277039 1421.05816207 115.21598865 105.33901802 66.52089800
36 279.54825705 1440.08125112 807346.78400379 -11.55006192 144.50165852 132.95159659 1444.68414393 1442.53147451 1433.02813492 115.21598865 105.33901802 66.52089800
37 278.58255618 1452.27309145 807346.78400379 -11.05084284 144.00247680 132.95163396 1456.83420615 1454.73786920 1445.24719900 115.21598865 105.33901802 66.52089800
38 277.60911953 1464.70025824 807346.78400379 -10.54762439 143.49929638 132.95167199 1469.21819177 1467.17955926 1457.70302368 115.21598865 105.33901802 66.52089800
39 276.62917178 1477.35076005 807346.78400379 -10.04104004 142.99275030 132.95171026 1481.82412322 1479.84454102 1470.38361590 115.21598865 105.33901802 66.52089800
40 275.64393717 1490.21272152 807346.78400379 -9.53172384 142.48347137 132.95174753 1494.64011882 1492.72094171 1483.27710402 115.21598865 105.33901802 66.52089800
41 274.65463761 1503.27360751 807346.78400379 -9.02030627 141.97209123 132.95178496 1507.65362511 1505.79619250 1496.37100491 115.21598865 105.33901802 66.52089800
42 273.66249069 1516.52078349 807346.78400379 -8.50741664 141.45923926 132.95182261 1520.85199536 1519.05762536 1509.65272975 115.21598865 105.33901802 66.52089800
43 272.66870760 1529.94104125 807346.78400379 -7.99368165 140.94554153 132.95185988 1534.22199310 1532.49203870 1523.10909195 115.21598865 105.33901802 66.52089800
44 271.67449075 1543.52061095 807346.78400379 -7.47972338 140.43161959 132.95189621 1547.74984313 1546.08566531 1536.72632440 115.21598865 105.33901802 66.52089800
45 270.68103146 1557.24551051 807346.78400379 -6.96615672 139.91808923 132.95193252 1561.42155306 1559.82447888 1550.49049959 115.21598865 105.33901802 66.52089800
46 269.68950826 1571.10240735 807346.78400379 -6.45359109 139.40555967 132.95196858 1575.22376775 1573.69514129 1564.38831301 115.21598865 105.33901802 66.52089800
47 268.70108495 1585.07761675 807346.78400379 -5.94262870 138.89463247 132.95200377 1589.14276538 1587.68396538 1578.40611949 115.21598865 105.33901802 66.52089800
48 267.71690840 1599.15793895 807346.78400379 -5.43386213 138.38590047 132.95203834 1603.16532146 1601.77776906 1592.53072631 115.21598865 105.33901802 66.52089800
49 266.73810668 1613.33033790 807346.78400379 -4.92787412 137.87994678 132.95207265 1617.27836120 1615.96354286 1606.74910964 115.21598865 105.33901802 66.52089800
50 265.76578715 1627.58258742 807346.78400379 -4.42523789 137.37734381 132.95210592 1631.46963718 1630.22908130 1621.04904378 115.21598865 105.33901802 66.52089800
51 264.80103448 1641.90248933 807346.78400379 -3.92651400 136.87865223 132.95213823 1645.72692666 1644.56220766 1635.41833366 115.21598865 105.33901802 66.52089800
52 263.84490793 1656.27734653 807346.78400379 -3.43224999 136.38441959 132.95216960 1660.03745892 1658.95026436 1649.84431631 115.21598865 105.33901802 66.52089800
53 262.89843908 1670.69551125 807346.78400379 -2.94297816 135.89517913 132.95220097 1674.38956673 1673.38163368 1664.31533334 115.21598865 105.33901802 66.52089800
54 261.96262992 1685.14553889 807346.78400379 -2.45921853 135.41144879 132.95223026 1688.77180510 1687.84489681 1678.81991477 115.21598865 105.33901802 66.52089800
55 261.03845044 1699.61620399 807346.78400379 -1.98147065 134.93372995 132.95225930 1703.17294770 1702.32885467 1693.34680961 115.21598865 105.33901802 66.52089800
56 260.12683635 1714.09662971 807346.78400379 -1.51021929 134.46250631 132.95228702 1717.58211523 1716.82266053 1707.88511338 115.21598865 105.33901802 66.52089800
57 259.22868684 1728.57618816 807346.78400379 -1.04592921 133.99824266 132.95231345 1731.98868431 1731.31571575 1722.42416441 115.21598865 105.33901802 66.52089800
58 258.34486232 1743.04444894 807346.78400379 -0.58904565 133.54138376 132.95233811 1746.38222948 1745.79761712 1736.95350021 115.21598865 105.33901802 66.52089800
59 257.47618217 1757.49110140 807346.78400379 -0.13999165 133.09235316 132.95236151 1760.75245090 1760.25807844 1751.46277487 115.21598865 105.33901802 66.52089800
60 256.62342270 1771.90631323 807346.78400379 0.30083203 132.65155213 132.95238416 1775.08953474 1774.68729658 1765.94210837 115.21598865 105.33901802 66.52089800
61 255.78731525 1786.28069085 807346.78400379 0.73304602 132.21935873 132.95240475 1789.38411899 1789.07590440 1780.38204916 115.21598865 105.33901802 66.52089800
62 254.96854444 1800.60528382 807346.78400379 1.15629768 131.79612683 132.95242450 1803.62728580 1803.41497663 1794.77358903 115.21598865 105.33901802 66.52089800
63 254.16774635 1814.87155477 807346.78400379 1.57025695 131.38218523 132.95244218 1817.81053503 1817.69599898 1809.10813030 115.21598865 105.33901802 66.52089800
64 253.38550694 1829.07117079 807346.78400379 1.97462094 130.97783682 132.95245777 1831.92557869 1831.91064783 1823.37728584 115.21598865 105.33901802 66.52089800
65 252.62236055 1843.19638891 807346.78400379 2.36911429 130.58335782 132.95247211 1845.96472133 1846.05119798 1837.57324742 115.21598865 105.33901802 66.52089800
66 251.87878865 1857.23990728 807346.78400379 2.75348779 130.19899708 132.95248487 1859.92071310 1860.11036576 1851.68864298 115.21598865 105.33901802 66.52089800
67 251.15521863 1871.19480215 807346.78400379 3.12752004 129.82497555 132.95249559 1873.78668892 1874.08124305 1865.71647448 115.21598865 105.33901802 66.52089800
68 250.45202285 1885.05459361 807346.78400379 3.49101896 129.46148569 132.95250466 1887.55623377 1887.95736166 1879.65018540 115.21598865 105.33901802 66.52089800
69 249.76951782 1898.81325923 807346.78400379 3.84382067 129.10869111 132.95251178 1901.22339385 1901.73270901 1893.48367484 115.21598865 105.33901802 66.52089800
70 249.10796351 1912.46515304 807346.78400379 4.18579091 128.76672621 132.95251712 1914.78259878 1915.40164433 1907.21121600 115.21598865 105.33901802 66.52089800
71 248.46756299 1926.00504201 807346.78400379 4.51682490 128.43569592 132.95252082 1928.22869236 1928.95893947 1920.82749418 115.21598865 105.33901802 66.52089800
72 247.84846207 1939.42810753 807346.78400379 4.83684677 128.11567565 132.95252243 1941.55693966 1942.39977558 1934.32760734 115.21598865 105.33901802 66.52089800
73 247.25074937 1952.72996785 807346.78400379 5.14581129 127.80671119 132.95252249 1954.76304891 1955.71976556 1947.70708909 115.21598865 105.33901802 66.52089800
74 246.67445640 1965.90663684 807346.78400379 5.44370154 127.50881883 132.95252037 1967.84312671 1968.91491617 1960.96186765 115.21598865 105.33901802 66.52089800
75 246.11955792 1978.95453145 807346.78400379 5.73053087 127.22198553 132.95251640 1980.79368722 1981.98163382 1974.08827333 115.21598865 105.33901802 66.52089800
76 245.58597254 1991.87045924 807346.78400379 6.00634144 126.94616920 132.95251065 1993.61163792 1994.91671290 1987.08302690 115.21598865 105.33901802 66.52089800
77 245.07356341 2004.65154721 807346.78400379 6.27120386 126.68129912 132.95250299 2006.29421214 2007.71726040 1999.94316910 115.21598865 105.33901802 66.52089800
78 244.58213918 2017.29539001 807346.78400379 6.52521809 126.42727638 132.95249447 2018.83910878 2020.38085546 2012.66620579 115.21598865 105.33901802 66.52089800
79 244.11145502 2029.80010784 807346.78400379 6.76850879 126.18397441 132.95248320 2031.24454685 2032.90560846 2025.25016823 115.21598865 105.33901802 66.52089800
80 243.66121397 2042.16407902 807346.78400379 7.00123097 125.95123971 132.95247068 2043.50902489 2045.28986433 2037.69334784 115.21598865 105.33901802 66.52089800
81 243.23106832 2054.38629348 807346.78400379 7.22356428 125.72889256 132.95245683 2055.63164607 2057.53258357 2049.99465079 115.21598865 105.33901802 66.52089800
82 242.82062122 2066.46613485 807346.78400379 7.43571312 125.51672780 132.95244092 2067.61189529 2069.63311930 2062.15338995 115.21598865 105.33901802 66.52089800
83 242.42942848 2078.40298107 807346.78400379 7.63790833 125.31451585 132.95242417 2079.44926149 2081.59081527 2074.16886644 115.21598865 105.33901802 66.52089800
84 242.05700073 2090.19639662 807346.78400379 7.83040181 125.12200373 132.95240554 2091.14342286 2093.40519773 2086.04056927 115.21598865 105.33901802 66.52089800
85 241.70280558 2101.84628378 807346.78400379 8.01346897 124.93891625 132.95238522 2102.69439895 2105.07612228 2097.76833012 115.21598865 105.33901802 66.52089800
86 241.36626994 2113.35269396 807346.78400379 8.18740712 124.76495716 132.95236428 2114.10235681 2116.60359480 2109.35213027 115.21598865 105.33901802 66.52089800
87 241.04678236 2124.71610357 807346.78400379 8.35253195 124.59981042 132.95234236 2125.36789014 2127.98804410 2120.79237645 115.21598865 105.33901802 66.52089800
88 240.74369534 2135.93768680 807346.78400379 8.50917742 124.44314130 132.95231873 2136.49230457 2139.23058407 2132.09017177 115.21598865 105.33901802 66.52089800
89 240.45632785 2147.01830215 807346.78400379 8.65769642 124.29459780 132.95229422 2147.47657315 2150.33201661 2143.24631669 115.21598865 105.33901802 66.52089800
90 240.18396823 2157.95915624 807346.78400379 8.79845686 124.15381203 132.95226889 2158.32202287 2161.29347731 2154.26196855 115.21598865 105.33901802 66.52089800
91 239.92587635 2168.76249542 807346.78400379 8.93184124 124.02040141 132.95224265 2169.03104691 2172.11712586 2165.13931349 115.21598865 105.33901802 66.52089800
92 239.68128636 2179.42956414 807346.78400379 9.05824571 123.89397007 132.95221578 2179.60501383 2182.80414124 2175.87953734 115.21598865 105.33901802 66.52089800
93 239.44941012 2189.96207637 807346.78400379 9.17807756 123.77411062 132.95218818 2190.04575379 2193.35616035 2186.48431497 115.21598865 105.33901802 66.52089800
94 239.22944006 2200.36210822 807346.78400379 9.29175459 123.66040561 132.95216020 2200.35545716 2203.77517672 2196.95569079 115.21598865 105.33901802 66.52089800
95 239.02055215 2210.63160393 807346.78400379 9.39970237 123.55242908 132.95213145 2210.53616675 2214.06307395 2207.29557110 115.21598865 105.33901802 66.52089800
96 238.82190903 2220.77267205 807346.78400379 9.50235468 123.44974821 132.95210289 2220.59008680 2224.22189558 2217.50603377 115.21598865 105.33901802 66.52089800
97 238.63266294 2230.78766339 807346.78400379 9.60014892 123.35192476 132.95207367 2230.51965356 2234.25392247 2227.58941414 115.21598865 105.33901802 66.52089800
98 238.45195842 2240.67914734 807346.78400379 9.69352820 123.25851655 132.95204475 2240.32755079 2244.16160081 2237.54829041 115.21598865 105.33901802 66.52089800
99 238.27893540 2250.44940329 807346.78400379 9.78293616 123.16907899 132.95201516 2250.01616090 2253.94710729 2247.38494167 115.21598865 105.33901802 66.52089800
100 238.11273236 2260.10079587 807346.78400379 9.86881920 123.08316676 132.95198596 2259.58791653 2263.61274057 2257.10173052 115.21598865 105.33901802 66.52089800
Loop time of 2.42086 on 1 procs for 100 steps with 4000 atoms
Performance: 35.690 ns/day, 0.672 hours/ns, 41.308 timesteps/s
99.6% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.4967 | 1.4967 | 1.4967 | 0.0 | 61.83
Neigh | 0.85998 | 0.85998 | 0.85998 | 0.0 | 35.52
Comm | 0.035836 | 0.035836 | 0.035836 | 0.0 | 1.48
Output | 0.0091844 | 0.0091844 | 0.0091844 | 0.0 | 0.38
Modify | 0.0055444 | 0.0055444 | 0.0055444 | 0.0 | 0.23
Other | | 0.01357 | | | 0.56
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5840 ave 5840 max 5840 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 165860 ave 165860 max 165860 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 165860
Ave neighs/atom = 41.465
Neighbor list builds = 100
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02
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