211 lines
18 KiB
Plaintext
211 lines
18 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 = 13 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: 150
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main_MD> Size of nv and nvoiz: 16 1600
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main_MD> Size of nv and nvoiz: 16 1600
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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 = 16
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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> -0.18779741415291248 -7.2309709439152839E-002 -0.33065212796004317 initial drift of cluster / NP1 for coalescence
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init> 0.32097234152523996 0.46444329609342205 0.22154599519134066 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 4.66620 2.88387
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preparo> THERMALIZATION PROCESS AT 301.73544676879908
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -30.034586546084892 0.34204598451045759 -30.376632530595348 3.6899159870043725E-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) 0.08466 -0.67414 -0.80208
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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5.0000 14 0 -29.68092 0.50013 1.98783 -29.75314 310.28769
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10.0000 14 0 -30.86575 0.89920 1.94447 -30.00496 712.03764
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15.0000 14 0 -31.57792 0.72286 1.68717 -31.49957 419.54431
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20.0000 14 0 -31.70167 0.71232 1.65434 -31.69027 371.86672
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25.0000 14 0 -31.91330 0.63341 1.63209 -31.81952 336.98155
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30.0000 14 0 -31.71786 0.39684 1.61896 -31.89580 305.19781
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35.0000 14 0 -31.78610 0.48627 1.65286 -31.69888 359.03081
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40.0000 14 0 -31.88253 0.59239 1.62634 -31.85297 323.00104
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45.0000 14 0 -32.04812 0.55213 1.59609 -32.02864 284.99767
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50.0000 14 0 -31.90963 0.60326 1.61204 -31.93602 320.68157
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55.0000 14 0 -31.74780 0.55976 1.61650 -31.91010 332.20126
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60.0000 14 0 -31.82209 0.58817 1.64569 -31.74053 350.18615
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65.0000 14 0 -31.91815 0.43240 1.61432 -31.92279 285.47392
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70.0000 14 0 -31.97494 0.64257 1.62078 -31.88521 341.35725
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75.0000 14 0 -31.94319 0.34965 1.61045 -31.94524 290.63961
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80.0000 14 0 -31.86679 0.63498 1.64119 -31.76666 370.37489
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85.0000 14 0 -31.84981 0.60435 1.62025 -31.88833 313.82809
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90.0000 14 0 -32.22484 0.38348 1.60073 -32.00171 301.65232
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95.0000 14 0 -31.89485 0.76668 1.60204 -31.99410 301.77065
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100.0000 14 0 -31.82867 0.52475 1.63054 -31.82856 350.06908
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105.0000 14 0 -32.00958 0.44372 1.61182 -31.93731 310.78538
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110.0000 14 0 -32.22969 0.36976 1.58244 -32.10793 261.96931
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115.0000 14 0 -32.24941 0.33912 1.57406 -32.15665 268.84887
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120.0000 14 0 -32.05430 0.32564 1.56110 -32.23191 233.05186
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125.0000 14 0 -31.91480 0.64109 1.60337 -31.98638 293.83403
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130.0000 14 0 -32.10887 0.31060 1.60364 -31.98482 293.60822
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135.0000 14 0 -31.96090 0.55231 1.61439 -31.92237 325.37428
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140.0000 14 0 -32.07633 0.40119 1.59508 -32.03453 278.89544
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145.0000 14 0 -32.20361 0.49009 1.57223 -32.16724 246.78224
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150.0000 14 0 -32.05791 0.41170 1.58106 -32.11595 267.56395
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155.0000 14 0 -31.86855 0.61199 1.58428 -32.09724 274.75943
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160.0000 14 0 -31.75518 0.58512 1.62752 -31.84606 343.59297
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165.0000 14 0 -31.70296 0.66821 1.64656 -31.73546 355.32959
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170.0000 14 0 -31.71836 0.59697 1.70038 -31.42287 458.38427
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175.0000 14 0 -31.90764 0.51530 1.63448 -31.80565 322.88748
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180.0000 14 0 -32.11179 0.42697 1.61080 -31.94321 310.37307
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185.0000 14 0 -31.70299 0.78162 1.62576 -31.85628 316.42688
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190.0000 14 0 -31.67331 0.57753 1.65284 -31.69903 371.17862
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195.0000 14 0 -31.90357 0.52583 1.65184 -31.70483 357.01773
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200.0000 14 0 -31.68270 0.69401 1.64648 -31.73598 352.47593
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205.0000 14 0 -31.74921 0.66901 1.65930 -31.66147 384.61372
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210.0000 14 0 -31.80544 0.52356 1.64131 -31.76599 359.69734
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215.0000 14 0 -31.81041 0.52854 1.63104 -31.82563 383.40380
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220.0000 14 0 -32.04876 0.51008 1.61890 -31.89614 329.94884
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225.0000 14 0 -31.97273 0.37955 1.59690 -32.02394 262.22833
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230.0000 14 0 -31.93782 0.34060 1.60315 -31.98764 257.56633
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235.0000 14 0 -31.75330 0.31177 1.62148 -31.88115 298.96201
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240.0000 14 0 -31.57540 0.75517 1.65278 -31.69938 353.88914
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245.0000 14 0 -31.79863 0.63136 1.62985 -31.83253 343.28176
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250.0000 14 0 -31.70341 0.59514 1.64847 -31.72437 373.55153
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.56102 3.40860 -0.07332
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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255.0000 15 0 -31.73913 1.22947 2.06344 -31.69977 423.42357
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260.0000 15 0 -33.63506 0.98734 1.88375 -32.79264 665.05921
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265.0000 15 0 -34.22924 0.67740 1.70711 -33.86700 472.58708
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270.0000 15 0 -34.37938 0.75555 1.64688 -34.23333 366.93205
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275.0000 15 0 -34.33228 0.66528 1.62499 -34.36646 324.76374
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280.0000 15 0 -34.35706 0.51585 1.62301 -34.37850 324.84748
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285.0000 15 0 -34.32932 0.75022 1.63385 -34.31259 334.75876
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290.0000 15 0 -34.24787 0.54212 1.64831 -34.22464 357.56334
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295.0000 15 0 -33.97462 0.69653 1.68293 -34.01408 423.84695
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300.0000 15 0 -34.34907 0.59170 1.64588 -34.23942 348.09395
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305.0000 15 0 -34.46025 0.53107 1.59874 -34.52615 268.78949
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310.0000 15 0 -34.54020 0.47703 1.58934 -34.58333 262.13650
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315.0000 15 0 -34.26670 0.56821 1.62376 -34.37396 321.24916
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320.0000 15 0 -34.45780 0.57295 1.62488 -34.36716 336.27615
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325.0000 15 0 -34.40977 0.54039 1.60283 -34.50128 288.75539
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330.0000 15 0 -34.14977 0.90420 1.63545 -34.30289 348.76383
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335.0000 15 0 -34.83658 0.29556 1.60451 -34.49105 298.22655
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340.0000 15 0 -34.55598 0.49899 1.58231 -34.62606 254.81138
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345.0000 15 0 -34.55972 0.45066 1.58636 -34.60144 259.97496
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350.0000 15 0 -34.58513 0.44345 1.60212 -34.50556 283.83181
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355.0000 15 0 -34.56605 0.51911 1.59734 -34.53465 278.18928
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360.0000 15 0 -34.40794 0.54195 1.60932 -34.46179 306.03951
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365.0000 15 0 -34.40200 0.48090 1.61535 -34.42513 302.39171
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370.0000 15 0 -33.81611 0.88610 1.66649 -34.11405 395.68160
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375.0000 15 0 -34.69762 0.45274 1.65144 -34.20559 352.11137
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380.0000 15 0 -34.76539 0.34882 1.56463 -34.73361 223.65542
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385.0000 15 0 -34.60162 0.50315 1.56982 -34.70204 225.23159
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390.0000 15 0 -34.48171 0.53718 1.59878 -34.52590 281.24523
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395.0000 15 0 -34.37967 0.67031 1.63986 -34.27602 348.45628
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400.0000 15 0 -34.28299 0.70201 1.62280 -34.37980 328.88570
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405.0000 15 0 -34.59096 0.59682 1.62296 -34.37884 332.88888
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410.0000 15 0 -34.51623 0.50162 1.59733 -34.53473 287.35417
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415.0000 15 0 -34.35857 0.48498 1.62885 -34.34301 328.41844
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420.0000 15 0 -34.15940 0.63154 1.65062 -34.21061 385.75380
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425.0000 15 0 -34.14052 0.77121 1.66449 -34.12625 388.23681
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430.0000 15 0 -34.23464 0.61096 1.64964 -34.21658 363.39280
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435.0000 15 0 -34.30577 0.53239 1.64681 -34.23378 366.52730
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440.0000 15 0 -34.45329 0.53049 1.62774 -34.34977 316.84622
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445.0000 15 0 -34.70180 0.52112 1.59112 -34.57250 277.43403
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450.0000 15 0 -34.45096 0.54272 1.60028 -34.51680 296.83670
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455.0000 15 0 -34.44770 0.53781 1.61533 -34.42524 317.20114
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460.0000 15 0 -34.39569 0.55861 1.63368 -34.31363 342.54735
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465.0000 15 0 -34.47361 0.61128 1.62327 -34.37692 331.65797
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470.0000 15 0 -34.39985 0.62816 1.59909 -34.52401 287.76333
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475.0000 15 0 -34.53561 0.44429 1.60217 -34.50530 280.00461
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480.0000 15 0 -34.47232 0.57110 1.60882 -34.46486 307.76948
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485.0000 15 0 -34.23318 0.66936 1.64201 -34.26294 345.91662
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490.0000 15 0 -34.34781 0.48094 1.63131 -34.32803 323.96394
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495.0000 15 0 -34.49226 0.50948 1.61145 -34.44882 298.68744
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500.0000 15 0 -34.50821 0.53510 1.59102 -34.57312 270.54666
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.64537 -1.77327 -0.11240
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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505.0000 16 0 -34.36975 1.56859 2.01677 -34.39433 322.45868
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510.0000 16 0 -35.90198 1.00214 1.87597 -35.28835 691.43024
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515.0000 16 0 -36.57966 0.62819 1.74896 -36.09483 486.74988
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520.0000 16 0 -36.74216 0.71636 1.65205 -36.71011 374.50102
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525.0000 16 0 -36.91067 0.75726 1.64380 -36.76253 333.17610
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530.0000 16 0 -36.86480 0.62723 1.62476 -36.88344 316.49311
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535.0000 16 0 -36.84358 0.65798 1.63217 -36.83639 333.10001
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540.0000 16 0 -36.85462 0.58117 1.64240 -36.77140 337.97015
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545.0000 16 0 -36.55932 0.66637 1.62981 -36.85134 322.43370
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550.0000 16 0 -36.79090 0.59346 1.63066 -36.84595 316.60131
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555.0000 16 0 -36.77151 0.67848 1.63895 -36.79330 325.41412
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560.0000 16 0 -36.90867 0.65050 1.62689 -36.86989 309.51737
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565.0000 16 0 -36.92659 0.71853 1.60583 -37.00364 277.12277
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570.0000 16 0 -36.73892 0.86821 1.61881 -36.92118 299.47763
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575.0000 16 0 -37.09236 0.60534 1.61186 -36.96531 299.58257
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580.0000 16 0 -36.79747 0.69108 1.59037 -37.10176 260.06420
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585.0000 16 0 -36.70384 0.55712 1.65678 -36.68007 360.00525
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590.0000 16 0 -36.76727 0.66559 1.64971 -36.72497 339.68445
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595.0000 16 0 -36.47551 0.82434 1.67490 -36.56504 400.48892
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600.0000 16 0 -36.51495 0.62262 1.69106 -36.46247 410.97886
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605.0000 16 0 -36.83520 0.66806 1.66485 -36.62883 359.66819
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610.0000 16 0 -36.83717 0.62796 1.64599 -36.74861 332.16855
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615.0000 16 0 -36.55073 0.64281 1.66292 -36.64111 369.82728
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620.0000 16 0 -36.85816 0.65654 1.64909 -36.72895 342.55709
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625.0000 16 0 -36.87372 0.65433 1.62769 -36.86480 302.84853
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630.0000 16 0 -36.94708 0.52805 1.61076 -36.97230 291.89439
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635.0000 16 0 -36.97081 0.58754 1.61641 -36.93641 303.93682
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640.0000 16 0 -37.18403 0.44400 1.59879 -37.04829 275.59980
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645.0000 16 0 -37.12651 0.52408 1.58771 -37.11865 262.27130
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650.0000 16 0 -36.75551 0.63355 1.60446 -37.01230 278.06986
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655.0000 16 0 -36.78629 0.64897 1.65651 -36.68181 357.53146
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660.0000 16 0 -36.83872 0.73261 1.64357 -36.76399 347.97732
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665.0000 16 0 -36.99911 0.64601 1.62077 -36.90875 313.16147
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670.0000 16 0 -37.13370 0.40253 1.58609 -37.12894 250.42729
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675.0000 16 0 -36.66140 0.77272 1.61553 -36.94201 290.16584
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680.0000 16 0 -36.66151 0.84045 1.64547 -36.75190 344.72422
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685.0000 16 0 -36.80249 0.46823 1.65556 -36.68787 369.25359
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690.0000 16 0 -36.78681 0.71273 1.62770 -36.86473 320.69718
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695.0000 16 0 -36.45138 0.84994 1.65053 -36.71981 352.30675
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700.0000 16 0 -37.04000 0.53567 1.64163 -36.77628 331.58454
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705.0000 16 0 -37.04427 0.57685 1.59678 -37.06108 276.76745
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710.0000 16 0 -37.37920 0.33816 1.57059 -37.22735 225.72194
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715.0000 16 0 -37.01272 0.57601 1.56717 -37.24911 209.86426
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720.0000 16 0 -36.81597 0.70530 1.62816 -36.86185 315.39438
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725.0000 16 0 -37.20619 0.53492 1.62284 -36.89559 311.08760
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730.0000 16 0 -36.85311 0.63394 1.61265 -36.96031 296.70507
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735.0000 16 0 -36.87354 0.51868 1.63361 -36.82723 340.44298
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740.0000 16 0 -37.09324 0.53140 1.61358 -36.95438 286.71187
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745.0000 16 0 -37.05130 0.56256 1.60187 -37.02874 286.13960
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750.0000 16 0 -36.82765 0.68881 1.62926 -36.85483 322.65388
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main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 7.4460392 [s].
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main_MD> Deallocating global variables
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