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https://asciireactor.com/otho/lammps-graphene.git
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585 lines
60 KiB
Plaintext
585 lines
60 KiB
Plaintext
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LAMMPS (9 Sep 2013)
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units metal
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atom_style atomic
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boundary m m m
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read_data pres_multi.input
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orthogonal box = (-30 -25 -1) to (30 25 1)
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1 by 1 by 1 MPI processor grid
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872 atoms
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neighbor 0.5 bin
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neigh_modify delay 1
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pair_style sedrebo 0.0 0 0
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pair_coeff * * ../../potentials/ch.sedrebo C
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compute atomicEpair all pe/atom pair
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#group boundaryatoms id <> 1 48
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#group central id 109
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#fix edge boundaryatoms setforce 0.0 0.0 0.0
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#fix center central setforce 0.0 0.0 0.0
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#fix relax all setforce NULL NULL 0.0
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velocity all create 0. 761341
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compute sigma all stress/atom
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compute p all reduce sum c_sigma[1] c_sigma[2] c_sigma[3]
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variable p2 equal (c_p[1]+c_p[2]+c_p[3])/(3*vol)
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timestep 0.0002
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thermo 1
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thermo_style custom step temp pe etotal ke epair press v_p2
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thermo_modify format float %.10f
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dump RDUMP all custom 20000 output/pres_multi_relaxed.xyz id element x y z fx fy fz
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dump_modify RDUMP sort id
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#fix 1 all langevin 300 300 0.1 254305
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minimize 1.0e-12 1.0e-6 10000 600000
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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Memory usage per processor = 13.3168 Mbytes
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Step Temp PotEng TotEng KinEng E_pair Press p2
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0 0.0000000000 -4748.1439688615 -4748.1439688615 0.0000000000 -4748.1439688615 480591.4452201009 -480591.4452201016
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1 0.0000000000 -5388.4896623309 -5388.4896623309 0.0000000000 -5388.4896623309 378858.1143554522 -378858.1143554541
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2 0.0000000000 -5752.3999407032 -5752.3999407032 0.0000000000 -5752.3999407032 310551.8168749784 -310551.8168749780
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3 0.0000000000 -6020.7343645203 -6020.7343645203 0.0000000000 -6020.7343645203 247517.6527030319 -247517.6527030318
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4 0.0000000000 -6200.8980276661 -6200.8980276661 0.0000000000 -6200.8980276661 193696.3920571935 -193696.3920571933
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5 0.0000000000 -6293.3316338801 -6293.3316338801 0.0000000000 -6293.3316338801 160640.2156981540 -160640.2156981540
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6 0.0000000000 -6352.1072594767 -6352.1072594767 0.0000000000 -6352.1072594767 137340.4957261242 -137340.4957261240
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7 0.0000000000 -6395.6463361060 -6395.6463361060 0.0000000000 -6395.6463361060 117775.2254427197 -117775.2254427198
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8 0.0000000000 -6420.7402760116 -6420.7402760116 0.0000000000 -6420.7402760116 115622.4022236127 -115622.4022236129
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9 0.0000000000 -6438.5519969458 -6438.5519969458 0.0000000000 -6438.5519969458 107450.5779998366 -107450.5779998368
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10 0.0000000000 -6453.1980396329 -6453.1980396329 0.0000000000 -6453.1980396329 100237.6925724519 -100237.6925724519
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11 0.0000000000 -6468.3219581630 -6468.3219581630 0.0000000000 -6468.3219581630 92091.2737054703 -92091.2737054702
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12 0.0000000000 -6476.9075434595 -6476.9075434595 0.0000000000 -6476.9075434595 87897.3576527619 -87897.3576527620
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13 0.0000000000 -6485.0125619810 -6485.0125619810 0.0000000000 -6485.0125619810 83980.3225648887 -83980.3225648887
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14 0.0000000000 -6491.1916409833 -6491.1916409833 0.0000000000 -6491.1916409833 81119.0990119785 -81119.0990119784
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15 0.0000000000 -6496.4711284640 -6496.4711284640 0.0000000000 -6496.4711284640 78607.1011964690 -78607.1011964689
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16 0.0000000000 -6499.0896117186 -6499.0896117186 0.0000000000 -6499.0896117186 77205.6973383245 -77205.6973383246
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17 0.0000000000 -6501.3081859877 -6501.3081859877 0.0000000000 -6501.3081859877 76053.3000451549 -76053.3000451550
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18 0.0000000000 -6503.5277237165 -6503.5277237165 0.0000000000 -6503.5277237165 74939.6027381203 -74939.6027381203
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19 0.0000000000 -6504.5877100824 -6504.5877100824 0.0000000000 -6504.5877100824 74418.3819863133 -74418.3819863133
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20 0.0000000000 -6505.9110773216 -6505.9110773216 0.0000000000 -6505.9110773216 73872.2668413452 -73872.2668413451
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21 0.0000000000 -6508.0180365411 -6508.0180365411 0.0000000000 -6508.0180365411 71787.8061648656 -71787.8061648655
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22 0.0000000000 -6509.6232977322 -6509.6232977322 0.0000000000 -6509.6232977322 70030.7797611488 -70030.7797611489
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23 0.0000000000 -6511.4482411976 -6511.4482411976 0.0000000000 -6511.4482411976 68006.1218747143 -68006.1218747143
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24 0.0000000000 -6512.5428725638 -6512.5428725638 0.0000000000 -6512.5428725638 66528.6594786279 -66528.6594786279
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25 0.0000000000 -6513.1082857004 -6513.1082857004 0.0000000000 -6513.1082857004 66108.1915782309 -66108.1915782310
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26 0.0000000000 -6513.6616016556 -6513.6616016556 0.0000000000 -6513.6616016556 65657.6788861870 -65657.6788861869
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27 0.0000000000 -6514.1674523718 -6514.1674523718 0.0000000000 -6514.1674523718 64966.3702400120 -64966.3702400121
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28 0.0000000000 -6514.5617639795 -6514.5617639795 0.0000000000 -6514.5617639795 64070.4968665336 -64070.4968665336
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29 0.0000000000 -6514.9415866580 -6514.9415866580 0.0000000000 -6514.9415866580 62792.1091252186 -62792.1091252186
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30 0.0000000000 -6515.2070679428 -6515.2070679428 0.0000000000 -6515.2070679428 62185.7228394227 -62185.7228394225
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31 0.0000000000 -6515.4254082202 -6515.4254082202 0.0000000000 -6515.4254082202 61584.4468736264 -61584.4468736263
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32 0.0000000000 -6515.6910899038 -6515.6910899038 0.0000000000 -6515.6910899038 60743.4222164456 -60743.4222164457
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33 0.0000000000 -6516.0192887867 -6516.0192887867 0.0000000000 -6516.0192887867 59172.0106819353 -59172.0106819354
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34 0.0000000000 -6516.2428743571 -6516.2428743571 0.0000000000 -6516.2428743571 57546.4589035145 -57546.4589035145
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35 0.0000000000 -6516.6322308118 -6516.6322308118 0.0000000000 -6516.6322308118 56129.4753487915 -56129.4753487915
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36 0.0000000000 -6516.8706525553 -6516.8706525553 0.0000000000 -6516.8706525553 54705.9436657614 -54705.9436657613
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37 0.0000000000 -6517.1350560707 -6517.1350560707 0.0000000000 -6517.1350560707 54258.8158248570 -54258.8158248570
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38 0.0000000000 -6517.2520033464 -6517.2520033464 0.0000000000 -6517.2520033464 54039.3399034034 -54039.3399034034
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39 0.0000000000 -6517.3164555905 -6517.3164555905 0.0000000000 -6517.3164555905 53889.3303825444 -53889.3303825445
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40 0.0000000000 -6517.4039973314 -6517.4039973314 0.0000000000 -6517.4039973314 53556.4141211102 -53556.4141211103
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41 0.0000000000 -6517.5169312201 -6517.5169312201 0.0000000000 -6517.5169312201 52894.9448424306 -52894.9448424306
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42 0.0000000000 -6517.6689353372 -6517.6689353372 0.0000000000 -6517.6689353372 51573.4043560315 -51573.4043560315
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43 0.0000000000 -6517.7353961261 -6517.7353961261 0.0000000000 -6517.7353961261 51302.7744578799 -51302.7744578799
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44 0.0000000000 -6517.8584193342 -6517.8584193342 0.0000000000 -6517.8584193342 50729.2512249698 -50729.2512249698
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45 0.0000000000 -6518.0440745958 -6518.0440745958 0.0000000000 -6518.0440745958 49417.2753472360 -49417.2753472361
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46 0.0000000000 -6518.1220825026 -6518.1220825026 0.0000000000 -6518.1220825026 48991.9598682327 -48991.9598682327
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47 0.0000000000 -6518.1645465981 -6518.1645465981 0.0000000000 -6518.1645465981 48789.0180270297 -48789.0180270299
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48 0.0000000000 -6518.2480678526 -6518.2480678526 0.0000000000 -6518.2480678526 48328.4830646913 -48328.4830646914
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49 0.0000000000 -6518.3438498848 -6518.3438498848 0.0000000000 -6518.3438498848 47212.7019270739 -47212.7019270739
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50 0.0000000000 -6518.4617374014 -6518.4617374014 0.0000000000 -6518.4617374014 45973.8651912120 -45973.8651912120
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51 0.0000000000 -6518.6476973597 -6518.6476973597 0.0000000000 -6518.6476973597 44756.1467340422 -44756.1467340421
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52 0.0000000000 -6518.8523771428 -6518.8523771428 0.0000000000 -6518.8523771428 43485.3445440974 -43485.3445440975
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53 0.0000000000 -6519.0330543947 -6519.0330543947 0.0000000000 -6519.0330543947 42270.2500822185 -42270.2500822184
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54 0.0000000000 -6519.1347394617 -6519.1347394617 0.0000000000 -6519.1347394617 41146.7440345350 -41146.7440345349
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55 0.0000000000 -6519.3386472530 -6519.3386472530 0.0000000000 -6519.3386472530 39056.1688444259 -39056.1688444259
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56 0.0000000000 -6519.4330687591 -6519.4330687591 0.0000000000 -6519.4330687591 37990.0839193934 -37990.0839193934
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57 0.0000000000 -6519.5905353503 -6519.5905353503 0.0000000000 -6519.5905353503 37526.0942897310 -37526.0942897311
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58 0.0000000000 -6519.6860687110 -6519.6860687110 0.0000000000 -6519.6860687110 37195.5964646366 -37195.5964646366
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59 0.0000000000 -6519.7626994603 -6519.7626994603 0.0000000000 -6519.7626994603 36933.4867353987 -36933.4867353987
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60 0.0000000000 -6519.8056013998 -6519.8056013998 0.0000000000 -6519.8056013998 36795.0966572285 -36795.0966572284
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61 0.0000000000 -6519.8403306864 -6519.8403306864 0.0000000000 -6519.8403306864 36566.7973647294 -36566.7973647294
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62 0.0000000000 -6519.8920830499 -6519.8920830499 0.0000000000 -6519.8920830499 36198.4932148142 -36198.4932148141
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63 0.0000000000 -6519.9785430073 -6519.9785430073 0.0000000000 -6519.9785430073 35771.1590607630 -35771.1590607629
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64 0.0000000000 -6520.1425006664 -6520.1425006664 0.0000000000 -6520.1425006664 34897.9899588448 -34897.9899588448
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65 0.0000000000 -6520.3562291737 -6520.3562291737 0.0000000000 -6520.3562291737 33974.9740396663 -33974.9740396662
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66 0.0000000000 -6520.4457661468 -6520.4457661468 0.0000000000 -6520.4457661468 33583.2201627449 -33583.2201627449
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67 0.0000000000 -6520.5388658016 -6520.5388658016 0.0000000000 -6520.5388658016 33345.3439016179 -33345.3439016180
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68 0.0000000000 -6520.6078032693 -6520.6078032693 0.0000000000 -6520.6078032693 33032.4258559493 -33032.4258559493
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69 0.0000000000 -6520.6494656643 -6520.6494656643 0.0000000000 -6520.6494656643 32864.6292950799 -32864.6292950799
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70 0.0000000000 -6520.6667228249 -6520.6667228249 0.0000000000 -6520.6667228249 32787.6619429085 -32787.6619429085
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71 0.0000000000 -6520.6910030408 -6520.6910030408 0.0000000000 -6520.6910030408 32605.7453985489 -32605.7453985490
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72 0.0000000000 -6520.7567342004 -6520.7567342004 0.0000000000 -6520.7567342004 31717.4139353334 -31717.4139353334
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73 0.0000000000 -6520.8002527116 -6520.8002527116 0.0000000000 -6520.8002527116 30637.7524622596 -30637.7524622596
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74 0.0000000000 -6520.8646190707 -6520.8646190707 0.0000000000 -6520.8646190707 29394.4243403743 -29394.4243403742
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75 0.0000000000 -6520.9263787052 -6520.9263787052 0.0000000000 -6520.9263787052 28108.5114705124 -28108.5114705124
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76 0.0000000000 -6521.0043138325 -6521.0043138325 0.0000000000 -6521.0043138325 27058.3894722752 -27058.3894722752
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77 0.0000000000 -6521.0497030962 -6521.0497030962 0.0000000000 -6521.0497030962 26572.5565740437 -26572.5565740437
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78 0.0000000000 -6521.1006185976 -6521.1006185976 0.0000000000 -6521.1006185976 26406.7054660067 -26406.7054660067
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79 0.0000000000 -6521.1280724094 -6521.1280724094 0.0000000000 -6521.1280724094 26197.0742249183 -26197.0742249184
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80 0.0000000000 -6521.1730577868 -6521.1730577868 0.0000000000 -6521.1730577868 25975.8017667987 -25975.8017667987
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81 0.0000000000 -6521.1997594687 -6521.1997594687 0.0000000000 -6521.1997594687 25859.6832238013 -25859.6832238013
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82 0.0000000000 -6521.2255924547 -6521.2255924547 0.0000000000 -6521.2255924547 25666.3783719413 -25666.3783719414
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83 0.0000000000 -6521.2438036104 -6521.2438036104 0.0000000000 -6521.2438036104 25545.5609375012 -25545.5609375013
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84 0.0000000000 -6521.2529061337 -6521.2529061337 0.0000000000 -6521.2529061337 25442.0879644585 -25442.0879644585
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85 0.0000000000 -6521.2629799804 -6521.2629799804 0.0000000000 -6521.2629799804 25259.5496780968 -25259.5496780968
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86 0.0000000000 -6521.2830570950 -6521.2830570950 0.0000000000 -6521.2830570950 24935.6438750815 -24935.6438750814
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87 0.0000000000 -6521.3211437936 -6521.3211437936 0.0000000000 -6521.3211437936 24244.7750278873 -24244.7750278874
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88 0.0000000000 -6521.3474032645 -6521.3474032645 0.0000000000 -6521.3474032645 23848.1780404559 -23848.1780404558
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89 0.0000000000 -6521.3644770174 -6521.3644770174 0.0000000000 -6521.3644770174 23411.9535555784 -23411.9535555785
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90 0.0000000000 -6521.3856253228 -6521.3856253228 0.0000000000 -6521.3856253228 23173.1103820785 -23173.1103820785
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91 0.0000000000 -6521.4000619775 -6521.4000619775 0.0000000000 -6521.4000619775 22973.2518922411 -22973.2518922411
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92 0.0000000000 -6521.4084488689 -6521.4084488689 0.0000000000 -6521.4084488689 22885.8631138787 -22885.8631138788
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93 0.0000000000 -6521.4139707557 -6521.4139707557 0.0000000000 -6521.4139707557 22777.1534604209 -22777.1534604209
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94 0.0000000000 -6521.4206099039 -6521.4206099039 0.0000000000 -6521.4206099039 22715.7460661802 -22715.7460661801
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95 0.0000000000 -6521.4259320269 -6521.4259320269 0.0000000000 -6521.4259320269 22586.0161259557 -22586.0161259558
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96 0.0000000000 -6521.4385892574 -6521.4385892574 0.0000000000 -6521.4385892574 22167.7944484216 -22167.7944484215
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97 0.0000000000 -6521.4717337689 -6521.4717337689 0.0000000000 -6521.4717337689 21711.8116441954 -21711.8116441953
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98 0.0000000000 -6521.4876542169 -6521.4876542169 0.0000000000 -6521.4876542169 21507.4963671608 -21507.4963671608
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99 0.0000000000 -6521.4940496084 -6521.4940496084 0.0000000000 -6521.4940496084 21411.6958315148 -21411.6958315148
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100 0.0000000000 -6521.5056858516 -6521.5056858516 0.0000000000 -6521.5056858516 21005.2878037524 -21005.2878037524
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101 0.0000000000 -6521.5255159531 -6521.5255159531 0.0000000000 -6521.5255159531 20129.6118159049 -20129.6118159049
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102 0.0000000000 -6521.5895263697 -6521.5895263697 0.0000000000 -6521.5895263697 19162.5713389096 -19162.5713389096
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103 0.0000000000 -6521.6165084751 -6521.6165084751 0.0000000000 -6521.6165084751 18708.6146657805 -18708.6146657804
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104 0.0000000000 -6521.6340608320 -6521.6340608320 0.0000000000 -6521.6340608320 18256.1024113699 -18256.1024113700
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105 0.0000000000 -6521.6481577646 -6521.6481577646 0.0000000000 -6521.6481577646 18134.5113775189 -18134.5113775190
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106 0.0000000000 -6521.6550716796 -6521.6550716796 0.0000000000 -6521.6550716796 18084.4191605479 -18084.4191605478
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107 0.0000000000 -6521.6584833826 -6521.6584833826 0.0000000000 -6521.6584833826 18034.1604336552 -18034.1604336551
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108 0.0000000000 -6521.6637166344 -6521.6637166344 0.0000000000 -6521.6637166344 17928.9701484624 -17928.9701484625
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109 0.0000000000 -6521.6776979563 -6521.6776979563 0.0000000000 -6521.6776979563 17497.7877317247 -17497.7877317248
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110 0.0000000000 -6521.7002542332 -6521.7002542332 0.0000000000 -6521.7002542332 16598.0761763144 -16598.0761763144
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111 0.0000000000 -6521.7283314804 -6521.7283314804 0.0000000000 -6521.7283314804 16120.6312690837 -16120.6312690837
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112 0.0000000000 -6521.7468282145 -6521.7468282145 0.0000000000 -6521.7468282145 15702.0181605636 -15702.0181605636
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113 0.0000000000 -6521.7679198604 -6521.7679198604 0.0000000000 -6521.7679198604 15386.8802722121 -15386.8802722121
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114 0.0000000000 -6521.7945288326 -6521.7945288326 0.0000000000 -6521.7945288326 14807.8065780583 -14807.8065780583
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115 0.0000000000 -6521.8167853208 -6521.8167853208 0.0000000000 -6521.8167853208 13731.8279136483 -13731.8279136482
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116 0.0000000000 -6521.8531223636 -6521.8531223636 0.0000000000 -6521.8531223636 13227.8810519517 -13227.8810519518
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117 0.0000000000 -6521.8749994350 -6521.8749994350 0.0000000000 -6521.8749994350 13161.6519763855 -13161.6519763855
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118 0.0000000000 -6521.9022840502 -6521.9022840502 0.0000000000 -6521.9022840502 13206.5920901033 -13206.5920901032
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393 0.0000000000 -6522.9107771927 -6522.9107771927 0.0000000000 -6522.9107771927 6.4921565214 -6.4921565214
|
||
|
394 0.0000000000 -6522.9107808872 -6522.9107808872 0.0000000000 -6522.9107808872 6.3663808662 -6.3663808662
|
||
|
395 0.0000000000 -6522.9107884540 -6522.9107884540 0.0000000000 -6522.9107884540 6.0852034028 -6.0852034028
|
||
|
396 0.0000000000 -6522.9107993191 -6522.9107993191 0.0000000000 -6522.9107993191 5.1122965333 -5.1122965334
|
||
|
397 0.0000000000 -6522.9108064062 -6522.9108064062 0.0000000000 -6522.9108064062 5.1101987706 -5.1101987706
|
||
|
398 0.0000000000 -6522.9108182175 -6522.9108182175 0.0000000000 -6522.9108182175 6.1134310397 -6.1134310396
|
||
|
399 0.0000000000 -6522.9108365415 -6522.9108365415 0.0000000000 -6522.9108365415 6.1808376172 -6.1808376172
|
||
|
400 0.0000000000 -6522.9108422602 -6522.9108422602 0.0000000000 -6522.9108422602 5.0472710662 -5.0472710663
|
||
|
401 0.0000000000 -6522.9108455755 -6522.9108455755 0.0000000000 -6522.9108455755 4.8999589871 -4.8999589871
|
||
|
402 0.0000000000 -6522.9108479738 -6522.9108479738 0.0000000000 -6522.9108479738 5.0604934755 -5.0604934756
|
||
|
403 0.0000000000 -6522.9108502860 -6522.9108502860 0.0000000000 -6522.9108502860 4.7102735750 -4.7102735751
|
||
|
404 0.0000000000 -6522.9108543199 -6522.9108543199 0.0000000000 -6522.9108543199 4.0280486288 -4.0280486287
|
||
|
405 0.0000000000 -6522.9108571994 -6522.9108571994 0.0000000000 -6522.9108571994 3.7706728898 -3.7706728899
|
||
|
406 0.0000000000 -6522.9108581203 -6522.9108581203 0.0000000000 -6522.9108581203 3.8979361951 -3.8979361951
|
||
|
407 0.0000000000 -6522.9108601893 -6522.9108601893 0.0000000000 -6522.9108601893 3.8311158994 -3.8311158994
|
||
|
408 0.0000000000 -6522.9108651217 -6522.9108651217 0.0000000000 -6522.9108651217 3.6897642208 -3.6897642208
|
||
|
409 0.0000000000 -6522.9108683499 -6522.9108683499 0.0000000000 -6522.9108683499 3.7633815947 -3.7633815947
|
||
|
410 0.0000000000 -6522.9108733357 -6522.9108733357 0.0000000000 -6522.9108733357 3.8265752871 -3.8265752870
|
||
|
411 0.0000000000 -6522.9108799406 -6522.9108799406 0.0000000000 -6522.9108799406 3.5188728318 -3.5188728318
|
||
|
412 0.0000000000 -6522.9108882643 -6522.9108882643 0.0000000000 -6522.9108882643 2.7908715773 -2.7908715773
|
||
|
413 0.0000000000 -6522.9108943579 -6522.9108943579 0.0000000000 -6522.9108943579 3.3261450775 -3.3261450774
|
||
|
414 0.0000000000 -6522.9109015617 -6522.9109015617 0.0000000000 -6522.9109015617 3.5418952686 -3.5418952686
|
||
|
415 0.0000000000 -6522.9109134318 -6522.9109134318 0.0000000000 -6522.9109134318 3.2194366821 -3.2194366821
|
||
|
416 0.0000000000 -6522.9109215322 -6522.9109215322 0.0000000000 -6522.9109215322 3.0698528605 -3.0698528605
|
||
|
417 0.0000000000 -6522.9109250613 -6522.9109250613 0.0000000000 -6522.9109250613 2.6395554178 -2.6395554179
|
||
|
418 0.0000000000 -6522.9109274930 -6522.9109274930 0.0000000000 -6522.9109274930 2.4248617533 -2.4248617534
|
||
|
419 0.0000000000 -6522.9109286401 -6522.9109286401 0.0000000000 -6522.9109286401 2.2139040543 -2.2139040543
|
||
|
420 0.0000000000 -6522.9109299778 -6522.9109299778 0.0000000000 -6522.9109299778 1.8509907714 -1.8509907714
|
||
|
421 0.0000000000 -6522.9109305708 -6522.9109305708 0.0000000000 -6522.9109305708 1.6520782327 -1.6520782328
|
||
|
422 0.0000000000 -6522.9109314086 -6522.9109314086 0.0000000000 -6522.9109314086 1.7398906490 -1.7398906489
|
||
|
423 0.0000000000 -6522.9109322076 -6522.9109322076 0.0000000000 -6522.9109322076 1.7815781042 -1.7815781041
|
||
|
424 0.0000000000 -6522.9109325825 -6522.9109325825 0.0000000000 -6522.9109325825 1.8794016558 -1.8794016558
|
||
|
425 0.0000000000 -6522.9109342427 -6522.9109342427 0.0000000000 -6522.9109342427 1.7776033528 -1.7776033527
|
||
|
426 0.0000000000 -6522.9109355088 -6522.9109355088 0.0000000000 -6522.9109355088 1.5607668569 -1.5607668569
|
||
|
427 0.0000000000 -6522.9109368511 -6522.9109368511 0.0000000000 -6522.9109368511 1.5481045537 -1.5481045537
|
||
|
428 0.0000000000 -6522.9109386512 -6522.9109386512 0.0000000000 -6522.9109386512 1.5680392775 -1.5680392775
|
||
|
429 0.0000000000 -6522.9109398808 -6522.9109398808 0.0000000000 -6522.9109398808 1.6924586131 -1.6924586131
|
||
|
430 0.0000000000 -6522.9109467688 -6522.9109467688 0.0000000000 -6522.9109467688 1.7433750687 -1.7433750686
|
||
|
431 0.0000000000 -6522.9109541598 -6522.9109541598 0.0000000000 -6522.9109541598 1.3902046872 -1.3902046872
|
||
|
432 0.0000000000 -6522.9109679155 -6522.9109679155 0.0000000000 -6522.9109679155 1.1961208702 -1.1961208702
|
||
|
433 0.0000000000 -6522.9109783271 -6522.9109783271 0.0000000000 -6522.9109783271 0.6785157262 -0.6785157262
|
||
|
434 0.0000000000 -6522.9109896487 -6522.9109896487 0.0000000000 -6522.9109896487 -1.2667896162 1.2667896162
|
||
|
435 0.0000000000 -6522.9110027932 -6522.9110027932 0.0000000000 -6522.9110027932 -1.8583122496 1.8583122496
|
||
|
436 0.0000000000 -6522.9110249446 -6522.9110249446 0.0000000000 -6522.9110249446 -0.5042131152 0.5042131152
|
||
|
437 0.0000000000 -6522.9110299419 -6522.9110299419 0.0000000000 -6522.9110299419 -0.8383307373 0.8383307373
|
||
|
438 0.0000000000 -6522.9110320095 -6522.9110320095 0.0000000000 -6522.9110320095 -1.2898733784 1.2898733784
|
||
|
439 0.0000000000 -6522.9110335163 -6522.9110335163 0.0000000000 -6522.9110335163 -1.1426230881 1.1426230881
|
||
|
440 0.0000000000 -6522.9110343224 -6522.9110343224 0.0000000000 -6522.9110343224 -1.1291801069 1.1291801069
|
||
|
441 0.0000000000 -6522.9110350059 -6522.9110350059 0.0000000000 -6522.9110350059 -1.2607976514 1.2607976514
|
||
|
442 0.0000000000 -6522.9110350175 -6522.9110350175 0.0000000000 -6522.9110350175 -1.2740794217 1.2740794217
|
||
|
443 0.0000000000 -6522.9110357393 -6522.9110357393 0.0000000000 -6522.9110357393 -1.2638385755 1.2638385755
|
||
|
444 0.0000000000 -6522.9110358532 -6522.9110358532 0.0000000000 -6522.9110358532 -1.2530192547 1.2530192548
|
||
|
445 0.0000000000 -6522.9110358955 -6522.9110358955 0.0000000000 -6522.9110358955 -1.2527352235 1.2527352234
|
||
|
446 0.0000000000 -6522.9110359529 -6522.9110359529 0.0000000000 -6522.9110359529 -1.2519151790 1.2519151791
|
||
|
447 0.0000000000 -6522.9110374126 -6522.9110374126 0.0000000000 -6522.9110374126 -1.2809144189 1.2809144190
|
||
|
448 0.0000000000 -6522.9110410346 -6522.9110410346 0.0000000000 -6522.9110410346 -1.1595122626 1.1595122627
|
||
|
449 0.0000000000 -6522.9110468278 -6522.9110468278 0.0000000000 -6522.9110468278 -1.3370193691 1.3370193691
|
||
|
450 0.0000000000 -6522.9110509191 -6522.9110509191 0.0000000000 -6522.9110509191 -1.4973853788 1.4973853787
|
||
|
451 0.0000000000 -6522.9110520617 -6522.9110520617 0.0000000000 -6522.9110520617 -1.4161456792 1.4161456792
|
||
|
452 0.0000000000 -6522.9110522345 -6522.9110522345 0.0000000000 -6522.9110522345 -1.3826247300 1.3826247300
|
||
|
453 0.0000000000 -6522.9110524511 -6522.9110524511 0.0000000000 -6522.9110524511 -1.4009023149 1.4009023149
|
||
|
454 0.0000000000 -6522.9110526659 -6522.9110526659 0.0000000000 -6522.9110526659 -1.4033479554 1.4033479554
|
||
|
455 0.0000000000 -6522.9110527755 -6522.9110527755 0.0000000000 -6522.9110527755 -1.4230932252 1.4230932252
|
||
|
456 0.0000000000 -6522.9110529769 -6522.9110529769 0.0000000000 -6522.9110529769 -1.4288224852 1.4288224852
|
||
|
457 0.0000000000 -6522.9110531046 -6522.9110531046 0.0000000000 -6522.9110531046 -1.3878789485 1.3878789485
|
||
|
458 0.0000000000 -6522.9110533138 -6522.9110533138 0.0000000000 -6522.9110533138 -1.4843729411 1.4843729411
|
||
|
459 0.0000000000 -6522.9110533830 -6522.9110533830 0.0000000000 -6522.9110533830 -1.4654418326 1.4654418326
|
||
|
460 0.0000000000 -6522.9110534900 -6522.9110534900 0.0000000000 -6522.9110534900 -1.3948276204 1.3948276204
|
||
|
461 0.0000000000 -6522.9110536273 -6522.9110536273 0.0000000000 -6522.9110536273 -1.3642101242 1.3642101242
|
||
|
462 0.0000000000 -6522.9110537134 -6522.9110537134 0.0000000000 -6522.9110537134 -1.3646834561 1.3646834560
|
||
|
463 0.0000000000 -6522.9110539412 -6522.9110539412 0.0000000000 -6522.9110539412 -1.4627291481 1.4627291482
|
||
|
464 0.0000000000 -6522.9110540755 -6522.9110540755 0.0000000000 -6522.9110540755 -1.4187600623 1.4187600623
|
||
|
465 0.0000000000 -6522.9110546730 -6522.9110546730 0.0000000000 -6522.9110546730 -1.0614663591 1.0614663591
|
||
|
466 0.0000000000 -6522.9110552022 -6522.9110552022 0.0000000000 -6522.9110552022 -0.9827406014 0.9827406015
|
||
|
467 0.0000000000 -6522.9110555925 -6522.9110555925 0.0000000000 -6522.9110555925 -1.1472997689 1.1472997689
|
||
|
468 0.0000000000 -6522.9110556579 -6522.9110556579 0.0000000000 -6522.9110556579 -1.0786992708 1.0786992708
|
||
|
469 0.0000000000 -6522.9110557829 -6522.9110557829 0.0000000000 -6522.9110557829 -1.0631760146 1.0631760146
|
||
|
470 0.0000000000 -6522.9110558858 -6522.9110558858 0.0000000000 -6522.9110558858 -1.1569428603 1.1569428602
|
||
|
471 0.0000000000 -6522.9110560868 -6522.9110560868 0.0000000000 -6522.9110560868 -1.2347735624 1.2347735625
|
||
|
472 0.0000000000 -6522.9110564870 -6522.9110564870 0.0000000000 -6522.9110564870 -1.1207815956 1.1207815956
|
||
|
473 0.0000000000 -6522.9110569426 -6522.9110569426 0.0000000000 -6522.9110569426 -0.7661769899 0.7661769898
|
||
|
474 0.0000000000 -6522.9110572548 -6522.9110572548 0.0000000000 -6522.9110572548 -0.4680383278 0.4680383278
|
||
|
475 0.0000000000 -6522.9110584149 -6522.9110584149 0.0000000000 -6522.9110584149 -0.7248968501 0.7248968501
|
||
|
476 0.0000000000 -6522.9110597701 -6522.9110597701 0.0000000000 -6522.9110597701 -0.8695825391 0.8695825391
|
||
|
477 0.0000000000 -6522.9110606539 -6522.9110606539 0.0000000000 -6522.9110606539 -0.5458307374 0.5458307375
|
||
|
478 0.0000000000 -6522.9110610876 -6522.9110610876 0.0000000000 -6522.9110610876 -0.5408642101 0.5408642100
|
||
|
479 0.0000000000 -6522.9110612668 -6522.9110612668 0.0000000000 -6522.9110612668 -0.7131720347 0.7131720346
|
||
|
480 0.0000000000 -6522.9110612928 -6522.9110612928 0.0000000000 -6522.9110612928 -0.7490660512 0.7490660512
|
||
|
481 0.0000000000 -6522.9110613251 -6522.9110613251 0.0000000000 -6522.9110613251 -0.8009708729 0.8009708729
|
||
|
482 0.0000000000 -6522.9110613768 -6522.9110613768 0.0000000000 -6522.9110613768 -0.8877429620 0.8877429620
|
||
|
483 0.0000000000 -6522.9110615770 -6522.9110615770 0.0000000000 -6522.9110615770 -0.8239253167 0.8239253167
|
||
|
484 0.0000000000 -6522.9110620058 -6522.9110620058 0.0000000000 -6522.9110620058 -0.8825300510 0.8825300510
|
||
|
485 0.0000000000 -6522.9110622900 -6522.9110622900 0.0000000000 -6522.9110622900 -1.0476703150 1.0476703150
|
||
|
486 0.0000000000 -6522.9110625795 -6522.9110625795 0.0000000000 -6522.9110625795 -0.9724002974 0.9724002974
|
||
|
487 0.0000000000 -6522.9110628837 -6522.9110628837 0.0000000000 -6522.9110628837 -0.8891903353 0.8891903353
|
||
|
488 0.0000000000 -6522.9110630530 -6522.9110630530 0.0000000000 -6522.9110630530 -0.7328410236 0.7328410236
|
||
|
489 0.0000000000 -6522.9110630681 -6522.9110630681 0.0000000000 -6522.9110630681 -0.6976096457 0.6976096456
|
||
|
490 0.0000000000 -6522.9110632159 -6522.9110632159 0.0000000000 -6522.9110632159 -0.7847835624 0.7847835625
|
||
|
491 0.0000000000 -6522.9110633571 -6522.9110633571 0.0000000000 -6522.9110633571 -0.8731130615 0.8731130615
|
||
|
492 0.0000000000 -6522.9110639550 -6522.9110639550 0.0000000000 -6522.9110639550 -1.2504861221 1.2504861220
|
||
|
493 0.0000000000 -6522.9110640843 -6522.9110640843 0.0000000000 -6522.9110640843 -1.4646292484 1.4646292484
|
||
|
494 0.0000000000 -6522.9110643061 -6522.9110643061 0.0000000000 -6522.9110643061 -1.4310130721 1.4310130723
|
||
|
495 0.0000000000 -6522.9110646458 -6522.9110646458 0.0000000000 -6522.9110646458 -1.1157414755 1.1157414755
|
||
|
496 0.0000000000 -6522.9110647172 -6522.9110647172 0.0000000000 -6522.9110647172 -1.0474727380 1.0474727380
|
||
|
497 0.0000000000 -6522.9110648426 -6522.9110648426 0.0000000000 -6522.9110648426 -0.8064592612 0.8064592612
|
||
|
498 0.0000000000 -6522.9110648426 -6522.9110648426 0.0000000000 -6522.9110648426 -0.8064592612 0.8064592612
|
||
|
Loop time of 572.539 on 1 procs for 498 steps with 872 atoms
|
||
|
|
||
|
Minimization stats:
|
||
|
Stopping criterion = linesearch alpha is zero
|
||
|
Energy initial, next-to-last, final =
|
||
|
-4748.14396886 -6522.91106484 -6522.91106484
|
||
|
Force two-norm initial, final = 8316.22 0.00648072
|
||
|
Force max component initial, final = 5318.31 0.00217732
|
||
|
Final line search alpha, max atom move = 0.000488281 1.06314e-06
|
||
|
Iterations, force evaluations = 498 3107
|
||
|
|
||
|
Pair time (%) = 572.381 (99.9724)
|
||
|
Neigh time (%) = 0.0348561 (0.00608798)
|
||
|
Comm time (%) = 0.0035708 (0.000623677)
|
||
|
Outpt time (%) = 0.0490725 (0.00857103)
|
||
|
Other time (%) = 0.0705132 (0.0123159)
|
||
|
|
||
|
Nlocal: 872 ave 872 max 872 min
|
||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
Nghost: 0 ave 0 max 0 min
|
||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
Neighs: 0 ave 0 max 0 min
|
||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
FullNghs: 146724 ave 146724 max 146724 min
|
||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
||
|
Total # of neighbors = 146724
|
||
|
Ave neighs/atom = 168.261
|
||
|
Neighbor list builds = 14
|
||
|
Dangerous builds = 0
|
||
|
min_style cg
|
||
|
#fix 2 all nve
|
||
|
#run 1000
|