forked from lijiext/lammps
Merge pull request #331 from timattox/USER-DPD_fix_example_typo
USER-DPD: fix a typo in the DPD-H example input; update reference output.
This commit is contained in:
sjplimp
GitHub
commit
1b9e50c8cb
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@ -18,7 +18,7 @@ neigh_modify every 1 delay 0 check no once no
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timestep 0.001
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timestep 0.001
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compute dpdU all dpd
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compute dpdU all dpd
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variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[1]+press*vol
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variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[2]+press*vol
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thermo 1
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thermo 1
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thermo_style custom step temp press vol pe ke v_totEnergy cella cellb cellc
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thermo_style custom step temp press vol pe ke v_totEnergy cella cellb cellc
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@ -22,7 +22,7 @@ neigh_modify every 1 delay 0 check no once no
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timestep 0.001
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timestep 0.001
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compute dpdU all dpd
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compute dpdU all dpd
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variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[1]+press*vol
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variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[2]+press*vol
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thermo 1
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thermo 1
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thermo_style custom step temp press vol pe ke v_totEnergy cella cellb cellc
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thermo_style custom step temp press vol pe ke v_totEnergy cella cellb cellc
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@ -34,129 +34,137 @@ fix 2 all eos/cv 0.0005
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run 100
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run 100
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Neighbor list info ...
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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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update every 1 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12
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master list distance cutoff = 12
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ghost atom cutoff = 12
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ghost atom cutoff = 12
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binsize = 6 -> bins = 22 22 22
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binsize = 6, bins = 22 22 22
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Memory usage per processor = 6.48143 Mbytes
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair dpd/fdt/energy, perpetual
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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(2) fix shardlow, perpetual, ssa
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pair build: half/bin/newton/ssa
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stencil: half/bin/3d/newton/ssa
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bin: ssa
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Memory usage per processor = 8.55503 Mbytes
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Step Temp Press Volume PotEng KinEng v_totEnergy Cella Cellb Cellc
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Step Temp Press Volume PotEng KinEng v_totEnergy Cella Cellb Cellc
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0 239.4274282976 2817.4421750949 2146689.0000000000 2639.8225470740 313.3218455755 6048176597.3066043854 129.0000000000 129.0000000000 129.0000000000
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0 239.4274282976 2817.4421750949 2146689.0000000000 2639.8225470740 313.3218455755 6048176597.3066034317 129.0000000000 129.0000000000 129.0000000000
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1 239.4771405316 2817.4798146419 2146689.0000581890 2639.8304543632 313.3869004818 6048257397.9450111389 129.0000000012 129.0000000012 129.0000000012
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1 239.4771405316 2817.4798146419 2146689.0000581890 2639.8304543632 313.3869004818 6048257397.8720483780 129.0000000012 129.0000000012 129.0000000012
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2 239.5643955010 2817.5423194969 2146689.0002327557 2639.8379071907 313.5010849268 6048391577.0431985855 129.0000000047 129.0000000047 129.0000000047
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2 239.5643955010 2817.5423194969 2146689.0002327557 2639.8379071907 313.5010849268 6048391576.8485937119 129.0000000047 129.0000000047 129.0000000047
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3 239.6633839196 2817.6123662396 2146689.0005237064 2639.8445238058 313.6306241122 6048541946.5712032318 129.0000000105 129.0000000105 129.0000000105
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3 239.6633839196 2817.6123662396 2146689.0005237064 2639.8445238058 313.6306241122 6048541946.2404479980 129.0000000105 129.0000000105 129.0000000105
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4 239.5371222027 2817.5355424336 2146689.0009310376 2639.8505035043 313.4653942786 6048377030.7404460907 129.0000000186 129.0000000186 129.0000000186
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4 239.5371222027 2817.5355424336 2146689.0009310376 2639.8505035043 313.4653942786 6048377030.5689325333 129.0000000186 129.0000000186 129.0000000186
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5 239.6512678169 2817.6153097076 2146689.0014547524 2639.8561498340 313.6147686202 6048548267.9007377625 129.0000000291 129.0000000291 129.0000000291
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5 239.6512678169 2817.6153097076 2146689.0014547524 2639.8561498340 313.6147686202 6048548267.5742130280 129.0000000291 129.0000000291 129.0000000291
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6 239.5617886781 2817.5624195435 2146689.0020948485 2639.8617493725 313.4976735610 6048434730.8592004776 129.0000000420 129.0000000420 129.0000000420
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6 239.5617886781 2817.5624195435 2146689.0020948485 2639.8617493725 313.4976735610 6048434730.6441593170 129.0000000420 129.0000000420 129.0000000420
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7 239.5228587856 2817.5420009502 2146689.0028513218 2639.8666590407 313.4467287471 6048390900.5748577118 129.0000000571 129.0000000571 129.0000000571
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7 239.5228587856 2817.5420009502 2146689.0028513218 2639.8666590407 313.4467287471 6048390900.4058599472 129.0000000571 129.0000000571 129.0000000571
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8 239.6066877934 2817.6008649264 2146689.0037241788 2639.8710757645 313.5564298772 6048517265.7987136841 129.0000000746 129.0000000746 129.0000000746
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8 239.6066877934 2817.6008649264 2146689.0037241788 2639.8710757645 313.5564298772 6048517265.5155982971 129.0000000746 129.0000000746 129.0000000746
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9 239.5719861485 2817.5823530300 2146689.0047134170 2639.8752557893 313.5110182737 6048477529.2603597641 129.0000000944 129.0000000944 129.0000000944
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9 239.5719861485 2817.5823530300 2146689.0047134170 2639.8752557893 313.5110182737 6048477529.0184717178 129.0000000944 129.0000000944 129.0000000944
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10 239.5800176776 2817.5915671176 2146689.0058190385 2639.8793778438 313.5215285712 6048497312.1706552505 129.0000001166 129.0000001166 129.0000001166
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10 239.5800176776 2817.5915671176 2146689.0058190385 2639.8793778438 313.5215285712 6048497311.9141387939 129.0000001166 129.0000001166 129.0000001166
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11 239.6299830954 2817.6281223139 2146689.0070410441 2639.8829762049 313.5869148014 6048575788.3208351135 129.0000001410 129.0000001410 129.0000001410
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11 239.6299830954 2817.6281223139 2146689.0070410441 2639.8829762049 313.5869148014 6048575787.9953098297 129.0000001410 129.0000001410 129.0000001410
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12 239.6011995911 2817.6132377273 2146689.0083794324 2639.8860704236 313.5492478526 6048543839.4788360596 129.0000001678 129.0000001678 129.0000001678
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12 239.6011995911 2817.6132377273 2146689.0083794324 2639.8860704236 313.5492478526 6048543839.1878814697 129.0000001678 129.0000001678 129.0000001678
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13 239.6407681166 2817.6427924824 2146689.0098342048 2639.8889816934 313.6010284005 6048607288.5005025864 129.0000001970 129.0000001970 129.0000001970
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13 239.6407681166 2817.6427924824 2146689.0098342048 2639.8889816934 313.6010284005 6048607288.1548709869 129.0000001970 129.0000001970 129.0000001970
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14 239.6981172055 2817.6844100046 2146689.0114053637 2639.8913405110 313.6760771219 6048696632.8825626373 129.0000002285 129.0000002285 129.0000002285
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14 239.6981172055 2817.6844100046 2146689.0114053637 2639.8913405110 313.6760771219 6048696632.4595127106 129.0000002285 129.0000002285 129.0000002285
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15 239.8563971968 2817.7922519039 2146689.0130929090 2639.8934358481 313.8832070208 6048928140.8671455383 129.0000002623 129.0000002623 129.0000002623
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15 239.8563971968 2817.7922519039 2146689.0130929090 2639.8934358481 313.8832070208 6048928140.2348766327 129.0000002623 129.0000002623 129.0000002623
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16 239.8561894618 2817.7971208197 2146689.0148968464 2639.8950496967 313.8829351726 6048938597.9994916916 129.0000002984 129.0000002984 129.0000002984
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16 239.8561894618 2817.7971208196 2146689.0148968464 2639.8950496967 313.8829351726 6048938597.3658657074 129.0000002984 129.0000002984 129.0000002984
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17 239.8816520361 2817.8185621543 2146689.0168171758 2639.8961257823 313.9162562538 6048984631.3226108551 129.0000003369 129.0000003369 129.0000003369
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17 239.8816520361 2817.8185621543 2146689.0168171758 2639.8961257823 313.9162562538 6048984630.6545839310 129.0000003369 129.0000003369 129.0000003369
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18 239.9099966096 2817.8417368960 2146689.0188538977 2639.8965743204 313.9533488047 6049034386.0627622604 129.0000003777 129.0000003777 129.0000003777
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18 239.9099966096 2817.8417368960 2146689.0188538977 2639.8965743204 313.9533488047 6049034385.3571958542 129.0000003777 129.0000003777 129.0000003777
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19 240.0514024347 2817.9389205774 2146689.0210070144 2639.8966103811 314.1383966683 6049243015.4568052292 129.0000004208 129.0000004208 129.0000004208
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19 240.0514024347 2817.9389205774 2146689.0210070144 2639.8966103811 314.1383966683 6049243014.5661621094 129.0000004208 129.0000004208 129.0000004208
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20 239.8802541140 2817.8327386176 2146689.0232765260 2639.8962085210 313.9144268914 6049015081.9802341461 129.0000004662 129.0000004662 129.0000004662
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20 239.8802541140 2817.8327386176 2146689.0232765260 2639.8962085210 313.9144268914 6049015081.3139505386 129.0000004662 129.0000004662 129.0000004662
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21 239.8462621903 2817.8160306167 2146689.0256624296 2639.8953174755 313.8699440502 6048979221.7758703232 129.0000005140 129.0000005140 129.0000005140
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21 239.8462621903 2817.8160306167 2146689.0256624296 2639.8953174755 313.8699440502 6048979221.1549577713 129.0000005140 129.0000005140 129.0000005140
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22 240.0487944678 2817.9533849157 2146689.0281647225 2639.8938590354 314.1349838054 6049274086.0571212769 129.0000005642 129.0000005642 129.0000005642
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22 240.0487944678 2817.9533849157 2146689.0281647225 2639.8938590354 314.1349838054 6049274085.1726217270 129.0000005642 129.0000005642 129.0000005642
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23 240.0966314441 2817.9897873787 2146689.0307834130 2639.8918104774 314.1975846937 6049352238.2649183273 129.0000006166 129.0000006166 129.0000006166
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23 240.0966314441 2817.9897873787 2146689.0307834130 2639.8918104774 314.1975846937 6049352237.3198652267 129.0000006166 129.0000006166 129.0000006166
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24 240.1765312516 2818.0463843765 2146689.0335185044 2639.8891292321 314.3021439554 6049473742.2287187576 129.0000006714 129.0000006714 129.0000006714
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24 240.1765312516 2818.0463843765 2146689.0335185044 2639.8891292321 314.3021439554 6049473741.1817827225 129.0000006714 129.0000006714 129.0000006714
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25 240.1500705973 2818.0336048048 2146689.0363699966 2639.8858785483 314.2675167572 6049446316.4600162506 129.0000007285 129.0000007285 129.0000007285
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25 240.1500705973 2818.0336048048 2146689.0363699966 2639.8858785483 314.2675167572 6049446315.4509468079 129.0000007285 129.0000007285 129.0000007285
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26 240.2681423500 2818.1151708195 2146689.0393378921 2639.8825176506 314.4220289603 6049621421.8445177078 129.0000007880 129.0000007880 129.0000007880
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26 240.2681423500 2818.1151708195 2146689.0393378921 2639.8825176506 314.4220289603 6049621420.6842966080 129.0000007880 129.0000007880 129.0000007880
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27 240.4728815247 2818.2527327079 2146689.0424221945 2639.8784158747 314.6899567267 6049916733.3989181519 129.0000008498 129.0000008498 129.0000008498
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27 240.4728815247 2818.2527327079 2146689.0424221945 2639.8784158747 314.6899567267 6049916731.9748563766 129.0000008498 129.0000008498 129.0000008498
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||||||
28 240.4793027032 2818.2613348477 2146689.0456229053 2639.8736089473 314.6983596717 6049935208.5421981812 129.0000009139 129.0000009139 129.0000009139
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28 240.4793027032 2818.2613348477 2146689.0456229053 2639.8736089473 314.6983596717 6049935207.1145420074 129.0000009139 129.0000009139 129.0000009139
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||||||
29 240.5020619198 2818.2805472685 2146689.0489400285 2639.8681043704 314.7281430587 6049976461.0082206726 129.0000009803 129.0000009803 129.0000009803
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29 240.5020619198 2818.2805472685 2146689.0489400285 2639.8681043704 314.7281430587 6049976459.5562763214 129.0000009803 129.0000009803 129.0000009803
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30 240.5513721776 2818.3167157263 2146689.0523735629 2639.8623484053 314.7926719270 6050054113.1760177612 129.0000010491 129.0000010491 129.0000010491
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30 240.5513721776 2818.3167157263 2146689.0523735629 2639.8623484053 314.7926719270 6050054111.6652946472 129.0000010491 129.0000010491 129.0000010491
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31 240.7340393104 2818.4391703712 2146689.0559235099 2639.8563442170 315.0317155636 6050316995.4599781036 129.0000011202 129.0000011202 129.0000011202
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31 240.7340393104 2818.4391703712 2146689.0559235099 2639.8563442170 315.0317155636 6050316993.7162160873 129.0000011202 129.0000011202 129.0000011202
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32 240.8254719483 2818.5014640740 2146689.0595898777 2639.8498122053 315.1513670299 6050450731.1168394089 129.0000011936 129.0000011936 129.0000011936
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32 240.8254719483 2818.5014640740 2146689.0595898777 2639.8498122053 315.1513670299 6050450729.2599506378 129.0000011936 129.0000011936 129.0000011936
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33 240.9681573541 2818.5965480750 2146689.0633726656 2639.8425779528 315.3380893908 6050654857.7432861328 129.0000012694 129.0000012694 129.0000012694
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33 240.9681573541 2818.5965480750 2146689.0633726656 2639.8425779528 315.3380893908 6050654855.7068986893 129.0000012694 129.0000012694 129.0000012694
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34 241.0039494187 2818.6217008564 2146689.0672718794 2639.8347174393 315.3849279499 6050708863.9733209610 129.0000013475 129.0000013475 129.0000013475
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34 241.0039494187 2818.6217008564 2146689.0672718794 2639.8347174393 315.3849279499 6050708861.8979463577 129.0000013475 129.0000013475 129.0000013475
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35 241.0314566197 2818.6411150538 2146689.0712875174 2639.8262983643 315.4209246902 6050750551.5649127960 129.0000014279 129.0000014279 129.0000014279
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35 241.0314566197 2818.6411150538 2146689.0712875174 2639.8262983643 315.4209246902 6050750549.4619541168 129.0000014279 129.0000014279 129.0000014279
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36 241.0829173424 2818.6763455617 2146689.0754195810 2639.8174397481 315.4882677207 6050826192.2165899277 129.0000015107 129.0000015107 129.0000015107
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36 241.0829173424 2818.6763455617 2146689.0754195810 2639.8174397481 315.4882677207 6050826190.0551443100 129.0000015107 129.0000015107 129.0000015107
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37 241.2845682012 2818.8087982181 2146689.0796680767 2639.8080129872 315.7521540252 6051110539.1171846390 129.0000015958 129.0000015958 129.0000015958
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37 241.2845682012 2818.8087982181 2146689.0796680767 2639.8080129872 315.7521540252 6051110536.7012710571 129.0000015958 129.0000015958 129.0000015958
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38 241.3214712920 2818.8336260248 2146689.0840330068 2639.7981963574 315.8004465062 6051163849.0412235260 129.0000016833 129.0000016833 129.0000016833
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38 241.3214712920 2818.8336260248 2146689.0840330068 2639.7981963574 315.8004465062 6051163846.5868301392 129.0000016833 129.0000016833 129.0000016833
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39 241.3392127125 2818.8456991528 2146689.0885143690 2639.7879618658 315.8236634561 6051189778.9386901855 129.0000017730 129.0000017730 129.0000017730
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39 241.3392127125 2818.8456991528 2146689.0885143690 2639.7879618658 315.8236634561 6051189776.4712991714 129.0000017730 129.0000017730 129.0000017730
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40 241.5383770555 2818.9753950055 2146689.0931121684 2639.7769824244 316.0842958321 6051468208.8210506439 129.0000018651 129.0000018651 129.0000018651
|
40 241.5383770555 2818.9753950055 2146689.0931121684 2639.7769824244 316.0842958321 6051468206.1039972305 129.0000018651 129.0000018651 129.0000018651
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41 241.5059730674 2818.9543817992 2146689.0978264087 2639.7656512498 316.0418910106 6051423113.2358427048 129.0000019595 129.0000019595 129.0000019595
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41 241.5059730674 2818.9543817992 2146689.0978264087 2639.7656512498 316.0418910106 6051423110.5725250244 129.0000019595 129.0000019595 129.0000019595
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42 241.3907605672 2818.8793800508 2146689.1026570834 2639.7541331920 315.8911205101 6051262121.2551422119 129.0000020563 129.0000020563 129.0000020563
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42 241.3907605672 2818.8793800508 2146689.1026570834 2639.7541331920 315.8911205101 6051262118.7541017532 129.0000020563 129.0000020563 129.0000020563
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43 241.5095917610 2818.9559595711 2146689.1076041958 2639.7424355740 316.0466265406 6051426527.7663059235 129.0000021554 129.0000021554 129.0000021554
|
43 241.5095917610 2818.9559595711 2146689.1076041958 2639.7424355740 316.0466265406 6051426525.1214485168 129.0000021554 129.0000021554 129.0000021554
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44 241.6271631762 2819.0312325531 2146689.1126677482 2639.7297705654 316.2004839873 6051588129.8722610474 129.0000022568 129.0000022568 129.0000022568
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44 241.6271631762 2819.0312325531 2146689.1126677482 2639.7297705654 316.2004839873 6051588127.0861988068 129.0000022568 129.0000022568 129.0000022568
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45 241.5702411838 2818.9923790176 2146689.1178477411 2639.7163554760 316.1259941770 6051504737.9250564575 129.0000023606 129.0000023606 129.0000023606
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45 241.5702411838 2818.9923790176 2146689.1178477411 2639.7163554760 316.1259941770 6051504735.2269029617 129.0000023606 129.0000023606 129.0000023606
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46 241.7029985068 2819.0771124986 2146689.1231441777 2639.7024246704 316.2997243538 6051686649.4576120377 129.0000024667 129.0000024667 129.0000024667
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46 241.7029985068 2819.0771124986 2146689.1231441777 2639.7024246704 316.2997243538 6051686646.5996389389 129.0000024667 129.0000024667 129.0000024667
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47 241.7966144965 2819.1357830868 2146689.1285570571 2639.6882106593 316.4222330191 6051812612.3391046524 129.0000025751 129.0000025751 129.0000025751
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47 241.7966144965 2819.1357830868 2146689.1285570571 2639.6882106593 316.4222330191 6051812609.3728218079 129.0000025751 129.0000025751 129.0000025751
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48 241.8573480255 2819.1726205120 2146689.1340863821 2639.6735287925 316.5017107195 6051891706.4921989441 129.0000026859 129.0000026859 129.0000026859
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48 241.8573480255 2819.1726205120 2146689.1340863821 2639.6735287925 316.5017107195 6051891703.4611186981 129.0000026859 129.0000026859 129.0000026859
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49 241.9611147338 2819.2374095379 2146689.1397321564 2639.6583357477 316.6375029166 6052030804.4275226593 129.0000027990 129.0000027990 129.0000027990
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49 241.9611147338 2819.2374095379 2146689.1397321564 2639.6583357477 316.6375029166 6052030801.2758235931 129.0000027990 129.0000027990 129.0000027990
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50 242.1023518806 2819.3259059811 2146689.1454943856 2639.6424863169 316.8223300428 6052220795.1955394745 129.0000029144 129.0000029144 129.0000029144
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50 242.1023518806 2819.3259059811 2146689.1454943856 2639.6424863169 316.8223300428 6052220791.8748512268 129.0000029144 129.0000029144 129.0000029144
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51 242.1174105473 2819.3319633044 2146689.1513730693 2639.6264141131 316.8420362613 6052233814.9634265900 129.0000030321 129.0000030321 129.0000030321
|
51 242.1174105473 2819.3319633044 2146689.1513730693 2639.6264141131 316.8420362613 6052233811.6391019821 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
|
52 242.2534914901 2819.4164594322 2146689.1573682069 2639.6098392671 317.0201158259 6052415215.4627037048 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
|
53 242.3504633236 2819.4754119996 2146689.1634798055 2639.5930076506 317.1470160479 6052541785.5314817429 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
|
54 242.2982323323 2819.4368568264 2146689.1697078613 2639.5756353782 317.0786650211 6052459037.1184797287 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
|
55 242.3452896272 2819.4623310219 2146689.1760523771 2639.5575918586 317.1402455951 6052513740.1862611771 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
|
56 242.4181903333 2819.5048897011 2146689.1825133534 2639.5390347547 317.2356456249 6052605118.6588287354 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
|
57 242.5317091656 2819.5739975787 2146689.1890907930 2639.5199828249 317.3841997413 6052753490.3378009796 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
|
58 242.5478978740 2819.5796954935 2146689.1957846982 2639.5006137388 317.4053847660 6052765740.8638200760 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
|
59 242.6655316466 2819.6519225743 2146689.2025950695 2639.4808234811 317.5593238156 6052920809.1607065201 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
|
60 242.8126131177 2819.7431588157 2146689.2095219092 2639.4607996998 317.7517989980 6053116684.5470046997 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
|
61 242.7957124913 2819.7275989047 2146689.2165652174 2639.4406312730 317.7296823362 6053083302.1140241623 129.0000043380 129.0000043380 129.0000043380
|
||||||
62 242.9276177041 2819.8088790098 2146689.2237249981 2639.4201279058 317.9022974164 6053257809.6067762375 129.0000044814 129.0000044814 129.0000044814
|
62 242.9276177041 2819.8088790098 2146689.2237249981 2639.4201279058 317.9022974164 6053257805.4283437729 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
|
63 243.0465445938 2819.8814758895 2146689.2310012528 2639.3991657500 318.0579286774 6053413668.8858547211 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
|
64 242.9890585501 2819.8387587817 2146689.2383939880 2639.3781767844 317.9827007328 6053321989.3768787384 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
|
65 242.9653746583 2819.8180104181 2146689.2459031967 2639.3568184374 317.9517072884 6053277470.2627182007 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
|
66 243.0259297024 2819.8514334947 2146689.2535288804 2639.3352568621 318.0309514181 6053349240.7251205444 129.0000050784 129.0000050784 129.0000050784
|
||||||
67 242.9638979697 2819.8046112742 2146689.2612710390 2639.3134547096 317.9497748498 6053248753.9180717468 129.0000052335 129.0000052335 129.0000052335
|
67 242.9638979697 2819.8046112742 2146689.2612710390 2639.3134547096 317.9497748498 6053248749.7987766266 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
|
68 243.0283540775 2819.8395632725 2146689.2691296688 2639.2912303374 318.0341240273 6053323803.0382738113 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
|
69 243.2256418664 2819.9609646019 2146689.2771047787 2639.2684509205 318.2923006889 6053584436.4588871002 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
|
70 243.2507495334 2819.9706145524 2146689.2851963686 2639.2450126010 318.3251573278 6053605174.7221174240 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
|
71 243.4287155518 2820.0794853386 2146689.2934044413 2639.2213699915 318.5580489464 6053838909.6197280884 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
|
72 243.5097518574 2820.1249498194 2146689.3017290002 2639.1971212009 318.6640954635 6053936531.2101163864 129.0000060439 129.0000060439 129.0000060439
|
||||||
73 243.5356790969 2820.1337977544 2146689.3101700447 2639.1723394661 318.6980246193 6053955553.5090074539 129.0000062130 129.0000062130 129.0000062130
|
73 243.5356790969 2820.1337977544 2146689.3101700447 2639.1723394661 318.6980246193 6053955548.7824945450 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
|
74 243.5479180498 2820.1331964183 2146689.3187275808 2639.1473868749 318.7140408766 6053954282.0339813232 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
|
75 243.7115573025 2820.2314361523 2146689.3274016059 2639.1220411207 318.9281840641 6054165196.6845111847 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
|
76 243.7457279618 2820.2454531429 2146689.3361921217 2639.0963868224 318.9729008040 6054195311.5999307632 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
|
77 243.8345031069 2820.2948644965 2146689.3450991292 2639.0700900389 319.0890745962 6054301407.5461502075 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
|
78 244.0193931195 2820.4067881628 2146689.3541226317 2639.0435094409 319.3310271594 6054541698.3381366730 129.0000070934 129.0000070934 129.0000070934
|
||||||
79 243.9919100078 2820.3799166166 2146689.3632626338 2639.0164249037 319.2950619430 6054484044.4218587875 129.0000072765 129.0000072765 129.0000072765
|
79 243.9919100078 2820.3799166166 2146689.3632626338 2639.0164249037 319.2950619430 6054484039.2541246414 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
|
80 244.0965612207 2820.4387335935 2146689.3725191355 2638.9888176882 319.4320116291 6054610327.1403293610 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
|
81 244.1334315951 2820.4535208568 2146689.3818921377 2638.9608330195 319.4802612965 6054642097.2373485565 129.0000076496 129.0000076496 129.0000076496
|
||||||
82 244.3029520408 2820.5543485196 2146689.3913816395 2638.9318525796 319.7021007878 6054858575.1664342880 129.0000078397 129.0000078397 129.0000078397
|
82 244.3029520408 2820.5543485196 2146689.3913816395 2638.9318525796 319.7021007878 6054858569.6761827469 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
|
83 244.3445761189 2820.5713690935 2146689.4009876498 2638.9021684795 319.7565712929 6054895134.6560049057 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
|
84 244.2696671559 2820.5125763350 2146689.4107101629 2638.8720941742 319.6585431986 6054768952.2869329453 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
|
85 244.5161919319 2820.6629431352 2146689.4205491822 2638.8415194387 319.9811528443 6055091770.8571672440 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
|
86 244.5641090282 2820.6838080201 2146689.4305047127 2638.8103612394 320.0438585800 6055136589.3662166595 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
|
87 244.5348240638 2820.6541129118 2146689.4405767513 2638.7789728309 320.0055354056 6055072871.6007261276 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
|
88 244.6939431427 2820.7468233396 2146689.4507653015 2638.7470269267 320.2137633592 6055271920.8364210129 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
|
89 244.8800201091 2820.8567117003 2146689.4610703662 2638.7147520097 320.4572692055 6055507846.0901927948 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
|
90 244.8804280382 2820.8451141876 2146689.4714919478 2638.6820441173 320.4578030336 6055482979.2295818329 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
|
91 244.9558851986 2820.8815975090 2146689.4820300462 2638.6491836104 320.5565485155 6055561327.3181543350 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
|
92 244.9965893140 2820.8949614294 2146689.4926846647 2638.6159817170 320.6098151301 6055590045.5610351562 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
|
93 245.1381056687 2820.9732811388 2146689.5034558061 2638.5824451870 320.7950076360 6055758204.0434722900 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
|
94 245.2954807041 2821.0619342131 2146689.5143434699 2638.5485198222 321.0009532826 6055948545.3822879791 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
|
95 245.3535822199 2821.0860553731 2146689.5253476589 2638.5144817512 321.0769866522 6056000357.0671482086 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
|
96 245.5013476026 2821.1682908185 2146689.5364683764 2638.4801107361 321.2703568219 6056176922.4099712372 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
|
97 245.4166531417 2821.0989038023 2146689.5477056229 2638.4453663061 321.1595231342 6056028001.7295455933 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
|
98 245.4121937790 2821.0817490953 2146689.5590593945 2638.4097762390 321.1536874797 6055991207.9293851852 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
|
99 245.4532592994 2821.0946353191 2146689.5705296928 2638.3738037546 321.2074270397 6056018903.0102539062 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
|
100 245.7500657390 2821.2735939427 2146689.5821165247 2638.3375549051 321.5958367642 6056403104.3106222153 129.0000116603 129.0000116603 129.0000116603
|
||||||
Loop time of 4.05006 on 1 procs for 100 steps with 10125 atoms
|
Loop time of 5.22601 on 1 procs for 100 steps with 10125 atoms
|
||||||
|
|
||||||
Performance: 2.133 ns/day, 11.250 hours/ns, 24.691 timesteps/s
|
Performance: 1.653 ns/day, 14.517 hours/ns, 19.135 timesteps/s
|
||||||
99.8% CPU use with 1 MPI tasks x no OpenMP threads
|
99.7% CPU use with 1 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
MPI task timing breakdown:
|
MPI task timing breakdown:
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
---------------------------------------------------------------
|
---------------------------------------------------------------
|
||||||
Pair | 0.46587 | 0.46587 | 0.46587 | 0.0 | 11.50
|
Pair | 0.44045 | 0.44045 | 0.44045 | 0.0 | 8.43
|
||||||
Neigh | 1.4713 | 1.4713 | 1.4713 | 0.0 | 36.33
|
Neigh | 2.669 | 2.669 | 2.669 | 0.0 | 51.07
|
||||||
Comm | 0.05567 | 0.05567 | 0.05567 | 0.0 | 1.37
|
Comm | 0.056143 | 0.056143 | 0.056143 | 0.0 | 1.07
|
||||||
Output | 0.011364 | 0.011364 | 0.011364 | 0.0 | 0.28
|
Output | 0.012469 | 0.012469 | 0.012469 | 0.0 | 0.24
|
||||||
Modify | 2.0158 | 2.0158 | 2.0158 | 0.0 | 49.77
|
Modify | 2.0163 | 2.0163 | 2.0163 | 0.0 | 38.58
|
||||||
Other | | 0.03004 | | | 0.74
|
Other | | 0.03168 | | | 0.61
|
||||||
|
|
||||||
Nlocal: 10125 ave 10125 max 10125 min
|
Nlocal: 10125 ave 10125 max 10125 min
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
@ -172,4 +180,4 @@ Dangerous builds not checked
|
||||||
|
|
||||||
Please see the log.cite file for references relevant to this simulation
|
Please see the log.cite file for references relevant to this simulation
|
||||||
|
|
||||||
Total wall time: 0:00:04
|
Total wall time: 0:00:05
|
||||||
|
|
|
||||||
Loading…
Reference in New Issue