158 lines
13 KiB
Plaintext
158 lines
13 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: growth
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions from../seed.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 55 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 100
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main_MD> Size of nv and nvoiz: 57 5700
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main_MD> Size of nv and nvoiz: 57 5700
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 57
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 2.3317128476643682E-002 -0.11175967530629936 -0.10831892605322947 initial drift of cluster / NP1 for coalescence
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init> 0.37129816737594412 0.35681608458227732 0.33797269700575039 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8596158565290337E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.00000 -0.00000 0.00000
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force_rgl> df(natom) 0.00000 0.00000 2.88576
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preparo> THERMALIZATION PROCESS AT 300.39808894541966
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -137.90380814590151 2.1175007009872862 -140.02130884688879 3.6215912653663780E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for growth
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main_MD> Now the computation of EXECUTION TIME starts
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.22170 -2.54339 -1.39854
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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5.0000 56 0 -138.59160 3.05238 1.85071 -138.11079 310.36733
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10.0000 56 0 -139.46960 2.43625 1.79029 -138.99513 392.97099
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15.0000 56 0 -140.35902 2.15408 1.72167 -139.99948 317.91719
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20.0000 56 0 -140.62145 2.11218 1.70111 -140.30042 301.68371
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25.0000 56 0 -140.39941 2.17359 1.68405 -140.55015 283.43654
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30.0000 56 0 -140.21384 2.49035 1.70647 -140.22204 308.28886
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35.0000 56 0 -140.37886 2.16496 1.70550 -140.23616 308.29636
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40.0000 56 0 -140.22560 1.98829 1.69379 -140.40765 295.85483
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45.0000 56 0 -140.34354 2.01694 1.71335 -140.12134 314.32717
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50.0000 56 0 -139.96148 2.45318 1.69775 -140.34971 294.95141
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55.0000 56 0 -140.03820 2.74086 1.73767 -139.76537 338.74687
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60.0000 56 0 -140.13494 2.39346 1.71955 -140.03060 320.75729
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65.0000 56 0 -140.40551 1.95608 1.69510 -140.38848 290.24256
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70.0000 56 0 -140.60575 1.91623 1.67789 -140.64031 273.04868
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75.0000 56 0 -140.14891 2.37994 1.69207 -140.43277 284.72090
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80.0000 56 0 -139.85615 2.37914 1.72081 -140.01215 324.66827
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85.0000 56 0 -140.72626 2.08481 1.69300 -140.41917 292.38846
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90.0000 56 0 -140.54470 1.80160 1.67900 -140.62405 273.20150
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95.0000 56 0 -139.78595 2.13753 1.71015 -140.16821 307.77957
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100.0000 56 0 -139.95522 2.31265 1.72420 -139.96247 319.97869
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105.0000 56 0 -139.97467 2.07927 1.71396 -140.11235 305.85953
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110.0000 56 0 -139.87083 2.22975 1.73003 -139.87719 325.25528
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115.0000 56 0 -140.09293 2.57432 1.71321 -140.12329 315.32279
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120.0000 56 0 -140.56870 1.93200 1.69217 -140.43132 292.24414
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125.0000 56 0 -140.54407 2.00175 1.67534 -140.67774 275.33241
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130.0000 56 0 -140.37978 2.36809 1.69948 -140.32436 305.35284
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135.0000 56 0 -140.13859 2.34765 1.70798 -140.19989 311.68821
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140.0000 56 0 -139.72461 2.07963 1.70954 -140.17708 312.42394
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145.0000 56 0 -139.67523 2.24297 1.73533 -139.79965 341.76904
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150.0000 56 0 -139.76258 2.41159 1.75894 -139.45394 358.48110
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155.0000 56 0 -140.43580 2.27257 1.72594 -139.93709 326.80159
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160.0000 56 0 -140.50660 1.94103 1.69829 -140.34172 302.77667
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165.0000 56 0 -140.30615 2.51657 1.68667 -140.51177 292.03134
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170.0000 56 0 -140.69270 1.92379 1.68082 -140.59745 285.04902
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175.0000 56 0 -140.44667 2.13824 1.67410 -140.69584 277.03622
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180.0000 56 0 -139.92669 2.24236 1.71411 -140.11019 317.97456
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185.0000 56 0 -140.22660 2.26473 1.72614 -139.93408 323.69380
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190.0000 56 0 -140.58840 1.97078 1.71336 -140.12120 316.97221
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195.0000 56 0 -139.88254 2.51397 1.69795 -140.34675 299.79605
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200.0000 56 0 -139.47225 2.43285 1.74845 -139.60762 353.80127
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205.0000 56 0 -139.82101 2.18363 1.73410 -139.81759 336.75036
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210.0000 56 0 -139.87614 2.19025 1.73695 -139.77592 335.53375
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215.0000 56 0 -139.67080 2.56015 1.72664 -139.92675 331.46426
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220.0000 56 0 -139.82142 2.40903 1.72327 -139.97615 327.20065
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225.0000 56 0 -140.26553 2.03837 1.73176 -139.85181 329.62861
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230.0000 56 0 -139.90227 2.32393 1.70693 -140.21530 301.53829
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235.0000 56 0 -139.88084 2.40658 1.72998 -139.87793 325.12199
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240.0000 56 0 -139.89012 2.20452 1.75269 -139.54553 349.07729
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245.0000 56 0 -140.07078 2.08781 1.72452 -139.95775 321.76224
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250.0000 56 0 -140.25177 2.27157 1.69397 -140.40504 290.41399
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.99211 1.13264 0.17658
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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255.0000 57 0 -140.11341 3.33749 1.89002 -140.15702 323.56124
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260.0000 57 0 -141.90722 2.36202 1.83323 -140.99808 407.75467
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265.0000 57 0 -142.51195 2.12844 1.75355 -142.17826 329.10871
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270.0000 57 0 -142.46959 2.10651 1.73667 -142.42831 308.41451
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275.0000 57 0 -142.76833 2.29817 1.72518 -142.59848 314.59500
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280.0000 57 0 -142.45828 2.47328 1.71288 -142.78065 301.85350
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285.0000 57 0 -143.06950 1.93287 1.71928 -142.68588 306.15042
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290.0000 57 0 -142.75681 2.24293 1.69648 -143.02346 286.97790
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295.0000 57 0 -142.36234 2.38538 1.73277 -142.48596 317.02122
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300.0000 57 0 -142.64746 2.41751 1.72395 -142.61666 307.84715
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305.0000 57 0 -142.75905 1.94114 1.71957 -142.68147 307.72676
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310.0000 57 0 -142.67354 1.88584 1.71773 -142.70875 310.02417
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315.0000 57 0 -143.14046 1.85343 1.70582 -142.88515 294.86582
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320.0000 57 0 -142.03837 2.39398 1.72488 -142.60283 308.78580
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325.0000 57 0 -142.37188 2.28307 1.74787 -142.26232 329.30552
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330.0000 57 0 -142.25953 2.47110 1.72494 -142.60203 310.47165
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335.0000 57 0 -142.26710 2.52931 1.75126 -142.21220 341.34737
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340.0000 57 0 -142.67084 2.37577 1.72370 -142.62031 312.70714
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345.0000 57 0 -143.37045 1.92987 1.68763 -143.15457 276.24508
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350.0000 57 0 -142.57674 2.13904 1.71409 -142.76271 301.05107
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355.0000 57 0 -142.77900 2.34622 1.71167 -142.79849 300.15735
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360.0000 57 0 -142.54758 2.32438 1.72738 -142.56591 316.84246
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365.0000 57 0 -142.94404 2.08988 1.72959 -142.53309 318.14657
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370.0000 57 0 -142.50699 2.46367 1.71977 -142.67852 307.22617
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375.0000 57 0 -142.41807 2.30063 1.72804 -142.55605 317.66550
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380.0000 57 0 -142.88118 2.04465 1.72238 -142.63985 314.57702
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385.0000 57 0 -142.93713 1.78315 1.71015 -142.82100 300.17387
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390.0000 57 0 -143.09410 2.09970 1.71301 -142.77871 299.19237
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395.0000 57 0 -142.64165 2.41062 1.70791 -142.85425 294.85965
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400.0000 57 0 -142.39160 2.70390 1.72284 -142.63314 310.72691
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405.0000 57 0 -142.48404 2.42518 1.72607 -142.58520 318.95047
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410.0000 57 0 -143.13647 2.19783 1.72281 -142.63350 312.30029
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415.0000 57 0 -142.57759 2.07307 1.71750 -142.71221 305.17110
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420.0000 57 0 -142.47453 2.38584 1.72980 -142.52996 319.56467
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425.0000 57 0 -142.50349 2.39897 1.74852 -142.25271 335.05311
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430.0000 57 0 -142.86653 2.53769 1.73416 -142.46543 324.61752
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435.0000 57 0 -142.47690 2.61417 1.72871 -142.54616 322.09362
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440.0000 57 0 -142.79377 1.87951 1.71766 -142.70974 308.69792
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445.0000 57 0 -142.45978 2.23851 1.72542 -142.59482 316.70880
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450.0000 57 0 -142.13915 2.50858 1.73656 -142.42981 320.46411
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455.0000 57 0 -142.44493 2.36022 1.72948 -142.53471 309.48274
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460.0000 57 0 -142.27296 2.36664 1.73045 -142.52043 308.76103
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465.0000 57 0 -142.57512 2.16032 1.72031 -142.67062 300.11658
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470.0000 57 0 -142.73087 2.22122 1.73965 -142.38406 319.23579
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475.0000 57 0 -142.93373 2.22714 1.71273 -142.78277 297.93504
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480.0000 57 0 -142.68098 2.40529 1.71566 -142.73939 305.27128
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485.0000 57 0 -142.48639 2.74067 1.72957 -142.53346 321.66555
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490.0000 57 0 -142.72397 2.34732 1.71397 -142.76440 305.32602
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495.0000 57 0 -142.96022 1.93068 1.71872 -142.69414 306.18423
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500.0000 57 0 -142.84674 1.97668 1.70808 -142.85175 295.62838
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main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 21.6863351 [s].
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main_MD> Deallocating global variables
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