476 lines
44 KiB
Plaintext
476 lines
44 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: 400
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main_MD> Size of nv and nvoiz: 21 2100
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main_MD> Size of nv and nvoiz: 21 2100
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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 = 21
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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> 0.14160910866603216 7.2760212100439828E-002 -0.27572795104222192 initial drift of cluster / NP1 for coalescence
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init> 0.47210193855839289 0.40714409844045824 0.27800810784800767 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 303.60637567937596
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -30.045371942864332 0.36223467075618809 -30.407606613620519 3.6774386012987847E-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) -0.11280 1.82887 1.34160
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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5.0000 14 0 -29.76244 0.63209 1.95904 -29.92034 260.79820
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10.0000 14 0 -30.38561 1.66873 1.93891 -30.03728 790.99705
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15.0000 14 0 -30.81995 1.06976 1.83257 -30.65501 674.64161
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20.0000 14 0 -31.67198 0.64820 1.71867 -31.31662 485.67855
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25.0000 14 0 -31.60802 0.90030 1.67801 -31.55281 420.44216
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30.0000 14 0 -31.48149 0.75394 1.69032 -31.48132 446.44643
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35.0000 14 0 -31.74470 0.62337 1.67207 -31.58730 432.40981
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40.0000 14 0 -32.03701 0.45228 1.63190 -31.82065 352.47197
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45.0000 14 0 -31.89534 0.54092 1.60710 -31.96467 305.39923
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50.0000 14 0 -31.88771 0.49592 1.61440 -31.92229 306.33079
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55.0000 14 0 -31.77315 0.60853 1.62283 -31.87332 303.77947
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60.0000 14 0 -31.92068 0.62388 1.64908 -31.72087 388.43090
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65.0000 14 0 -31.93494 0.53258 1.60262 -31.99070 281.34415
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70.0000 14 0 -31.66153 0.59473 1.64072 -31.76940 350.46787
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75.0000 14 0 -31.87025 0.62416 1.63067 -31.82778 345.21697
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80.0000 14 0 -31.88070 0.52753 1.62437 -31.86439 330.98399
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85.0000 14 0 -31.88266 0.57014 1.63795 -31.78553 363.99771
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90.0000 14 0 -31.80300 0.59297 1.65061 -31.71197 379.61890
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95.0000 14 0 -31.94669 0.44940 1.61914 -31.89479 296.08123
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100.0000 14 0 -31.84667 0.48468 1.65182 -31.70491 349.23376
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105.0000 14 0 -31.99042 0.40093 1.62409 -31.86600 315.27031
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110.0000 14 0 -32.02844 0.46983 1.62990 -31.83225 344.97029
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115.0000 14 0 -31.95627 0.44021 1.61170 -31.93799 302.12896
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120.0000 14 0 -32.17036 0.32465 1.60593 -31.97151 285.11639
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125.0000 14 0 -31.66839 0.66820 1.61782 -31.90246 308.55652
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130.0000 14 0 -31.87186 0.55125 1.61619 -31.91189 332.24095
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135.0000 14 0 -31.79746 0.47124 1.63084 -31.82682 360.47270
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140.0000 14 0 -31.86467 0.43490 1.61529 -31.91711 323.49690
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145.0000 14 0 -31.83350 0.59393 1.61698 -31.90729 328.75195
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150.0000 14 0 -31.74269 0.59599 1.65911 -31.66259 372.18746
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155.0000 14 0 -31.92293 0.57262 1.62954 -31.83436 332.77190
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160.0000 14 0 -31.95114 0.54001 1.62677 -31.85046 313.95480
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165.0000 14 0 -31.77348 0.52251 1.63511 -31.80201 341.95260
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170.0000 14 0 -31.86184 0.51655 1.61734 -31.90523 301.04244
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175.0000 14 0 -31.50822 0.73630 1.66227 -31.64424 380.38366
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180.0000 14 0 -31.73781 0.63665 1.67520 -31.56914 406.51789
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185.0000 14 0 -31.75768 0.48996 1.62809 -31.84277 297.66524
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190.0000 14 0 -32.04824 0.56332 1.60997 -31.94801 292.64955
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195.0000 14 0 -32.04722 0.34424 1.60856 -31.95624 306.68541
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200.0000 14 0 -31.97032 0.37456 1.61055 -31.94465 300.21419
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205.0000 14 0 -31.96472 0.42436 1.60679 -31.96649 291.69632
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210.0000 14 0 -31.82436 0.61987 1.62387 -31.86728 332.56353
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215.0000 14 0 -32.05123 0.57424 1.61299 -31.93051 318.24273
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220.0000 14 0 -31.78037 0.47093 1.64480 -31.74570 347.92966
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225.0000 14 0 -31.59786 0.78088 1.65926 -31.66173 394.60792
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230.0000 14 0 -31.93692 0.67845 1.64039 -31.77132 373.48809
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235.0000 14 0 -31.72095 0.51208 1.63093 -31.82629 354.12213
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240.0000 14 0 -31.65597 0.75592 1.65102 -31.70956 401.86415
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245.0000 14 0 -31.88964 0.63251 1.61866 -31.89755 328.67394
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250.0000 14 0 -31.85626 0.57653 1.60699 -31.96533 299.80053
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.54859 1.21603 -3.50461
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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255.0000 15 0 -31.95408 1.18606 2.07134 -31.65170 461.73595
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260.0000 15 0 -33.63034 0.92944 1.82956 -33.12226 619.18507
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265.0000 15 0 -34.31388 0.69943 1.68378 -34.00891 406.05154
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270.0000 15 0 -34.42262 0.57516 1.62636 -34.35813 329.41942
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275.0000 15 0 -34.42858 0.51702 1.61882 -34.40404 321.03241
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280.0000 15 0 -34.46376 0.44678 1.60580 -34.48319 300.89236
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285.0000 15 0 -34.44294 0.59768 1.60759 -34.47234 306.01134
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290.0000 15 0 -34.42565 0.52958 1.61059 -34.45405 311.91309
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295.0000 15 0 -34.35815 0.75863 1.61203 -34.44533 305.57611
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300.0000 15 0 -34.15082 0.76160 1.63897 -34.28143 362.99586
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305.0000 15 0 -34.11237 0.77971 1.66332 -34.13336 394.89425
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310.0000 15 0 -34.26222 0.76909 1.64725 -34.23112 379.81918
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315.0000 15 0 -34.41713 0.45576 1.62647 -34.35748 336.30971
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320.0000 15 0 -33.94171 0.94648 1.65602 -34.17777 375.79468
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325.0000 15 0 -34.07188 0.87049 1.66567 -34.11908 396.06562
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330.0000 15 0 -34.40903 0.62653 1.65502 -34.18385 389.46105
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335.0000 15 0 -34.43226 0.64008 1.61262 -34.44174 328.34130
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340.0000 15 0 -34.64488 0.40657 1.60706 -34.47557 301.73120
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345.0000 15 0 -34.19133 0.58685 1.62391 -34.37304 333.79348
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350.0000 15 0 -34.44287 0.57768 1.62060 -34.39317 327.02880
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355.0000 15 0 -34.41209 0.62748 1.62390 -34.37312 335.96188
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360.0000 15 0 -34.41410 0.72279 1.61608 -34.42065 320.15625
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365.0000 15 0 -34.32686 0.44169 1.64189 -34.26371 373.79015
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370.0000 15 0 -34.56633 0.51891 1.63424 -34.31022 357.90071
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375.0000 15 0 -34.74266 0.41660 1.57203 -34.68859 251.09761
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380.0000 15 0 -34.20955 0.61682 1.60041 -34.51599 303.50234
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385.0000 15 0 -34.37428 0.58217 1.64569 -34.24057 367.91496
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390.0000 15 0 -34.33527 0.67465 1.65318 -34.19502 367.38886
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395.0000 15 0 -34.31200 0.67430 1.60477 -34.48949 298.16387
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400.0000 15 0 -34.51892 0.61042 1.60738 -34.47359 297.69869
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405.0000 15 0 -34.31285 0.60405 1.61186 -34.44635 324.69836
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410.0000 15 0 -34.08009 0.67538 1.65721 -34.17052 388.50702
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415.0000 15 0 -34.41949 0.65098 1.62864 -34.34431 358.15085
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420.0000 15 0 -34.12244 0.87795 1.63058 -34.33246 350.72254
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425.0000 15 0 -34.49922 0.59549 1.62903 -34.34190 331.16261
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430.0000 15 0 -34.83976 0.41512 1.59523 -34.54751 290.03064
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435.0000 15 0 -34.83222 0.36170 1.55318 -34.80327 222.12883
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440.0000 15 0 -34.66398 0.57926 1.55646 -34.78331 224.58805
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445.0000 15 0 -34.56118 0.34769 1.57908 -34.64574 251.12308
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450.0000 15 0 -34.24422 0.42431 1.62365 -34.37462 316.79503
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455.0000 15 0 -34.39474 0.59907 1.63633 -34.29750 335.96651
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460.0000 15 0 -34.37909 0.64970 1.61856 -34.40560 322.77593
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465.0000 15 0 -34.20653 0.74140 1.63523 -34.30422 350.31657
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470.0000 15 0 -34.26743 0.62256 1.65431 -34.18816 364.18572
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475.0000 15 0 -34.25796 0.49907 1.64247 -34.26015 343.48295
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480.0000 15 0 -34.44577 0.54086 1.63460 -34.30801 334.52363
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485.0000 15 0 -34.62739 0.61607 1.60212 -34.50558 284.47600
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490.0000 15 0 -34.47289 0.63636 1.59575 -34.54430 276.44153
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495.0000 15 0 -34.50980 0.58476 1.59609 -34.54224 272.54450
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500.0000 15 0 -34.34956 0.60483 1.59453 -34.55173 285.19706
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.07472 -1.83473 1.61217
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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505.0000 16 0 -34.29009 0.50345 2.03300 -34.29123 340.06113
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510.0000 16 0 -35.23572 1.42326 1.94630 -34.84175 730.71911
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515.0000 16 0 -36.18685 1.08888 1.76704 -35.97998 555.23008
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520.0000 16 0 -36.53767 0.61886 1.69240 -36.45395 414.25066
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525.0000 16 0 -36.55340 0.77228 1.66220 -36.64569 374.79085
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530.0000 16 0 -36.98742 0.54360 1.65011 -36.72244 368.69534
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535.0000 16 0 -36.80862 0.78823 1.60456 -37.01171 285.13634
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540.0000 16 0 -36.88026 0.52734 1.61693 -36.93313 300.09104
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545.0000 16 0 -36.88671 0.47262 1.63200 -36.83743 316.22306
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550.0000 16 0 -37.05186 0.50732 1.62463 -36.88425 305.42818
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555.0000 16 0 -36.89062 0.66373 1.61725 -36.93111 286.91729
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560.0000 16 0 -36.88192 0.53057 1.61755 -36.92921 290.36856
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565.0000 16 0 -36.73088 0.83048 1.61892 -36.92051 316.60957
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570.0000 16 0 -36.87196 0.58049 1.62215 -36.89997 314.14127
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575.0000 16 0 -36.99390 0.54589 1.60731 -36.99421 291.16605
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580.0000 16 0 -36.73217 0.71323 1.61810 -36.92570 319.41448
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585.0000 16 0 -36.71391 0.42632 1.64247 -36.77098 342.64216
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590.0000 16 0 -36.81941 0.76120 1.64600 -36.74857 347.89918
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595.0000 16 0 -37.05634 0.46102 1.61281 -36.95928 318.08960
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600.0000 16 0 -36.98392 0.61920 1.59604 -37.06579 267.22532
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605.0000 16 0 -36.88245 0.57020 1.61123 -36.96936 282.88345
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610.0000 16 0 -36.91370 0.51114 1.61121 -36.96943 294.71612
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615.0000 16 0 -36.74680 0.76139 1.64945 -36.72666 348.69125
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620.0000 16 0 -36.62910 0.55124 1.64706 -36.74181 345.49086
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625.0000 16 0 -36.36063 1.02256 1.69999 -36.40574 439.27585
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630.0000 16 0 -36.51208 0.89977 1.69640 -36.42853 415.52160
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635.0000 16 0 -36.18908 0.58554 1.69219 -36.45529 403.66044
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640.0000 16 0 -36.73438 0.67208 1.68551 -36.49769 415.89436
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645.0000 16 0 -36.47192 0.79515 1.66360 -36.63681 377.19839
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650.0000 16 0 -36.75481 0.68136 1.65116 -36.71580 342.19756
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655.0000 16 0 -36.96993 0.65443 1.63709 -36.80515 328.58922
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660.0000 16 0 -36.88867 0.59271 1.63286 -36.83200 316.02505
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665.0000 16 0 -36.80207 0.79552 1.62200 -36.90092 307.50628
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670.0000 16 0 -36.76548 0.72722 1.64529 -36.75303 356.36707
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675.0000 16 0 -36.78512 0.70751 1.63921 -36.79164 350.64841
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680.0000 16 0 -37.01071 0.45199 1.61330 -36.95617 303.53551
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685.0000 16 0 -36.70799 0.65522 1.63653 -36.80870 346.46141
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690.0000 16 0 -36.71362 0.59556 1.64091 -36.78088 346.17289
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695.0000 16 0 -36.52198 0.86090 1.65589 -36.68576 370.83588
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700.0000 16 0 -36.53720 0.58199 1.67203 -36.58330 383.47935
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705.0000 16 0 -36.39588 0.83132 1.69215 -36.45551 428.13402
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710.0000 16 0 -36.93614 0.54301 1.64702 -36.74207 346.14069
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715.0000 16 0 -36.95065 0.53624 1.61557 -36.94179 298.66048
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720.0000 16 0 -37.11415 0.52580 1.59228 -37.08963 261.91576
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725.0000 16 0 -36.86251 0.56280 1.61360 -36.95430 292.29698
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730.0000 16 0 -37.04139 0.64380 1.61542 -36.94269 291.08796
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735.0000 16 0 -36.78639 0.61309 1.61953 -36.91665 304.48687
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740.0000 16 0 -36.79648 0.74733 1.64729 -36.74037 357.29189
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745.0000 16 0 -37.10945 0.50284 1.61693 -36.93314 300.38436
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750.0000 16 0 -36.88689 0.78934 1.58123 -37.15984 239.90561
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.91349 2.92227 0.56747
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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755.0000 17 0 -36.88970 1.70166 2.01128 -36.85244 344.89272
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760.0000 17 0 -38.18203 0.97776 1.93397 -37.36360 746.83927
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765.0000 17 0 -38.84466 1.06125 1.73283 -38.69339 473.68584
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770.0000 17 0 -39.22806 0.68458 1.66184 -39.16275 348.90830
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775.0000 17 0 -39.41872 0.76502 1.64361 -39.28326 342.46526
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780.0000 17 0 -39.32309 0.72219 1.62493 -39.40683 305.86246
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785.0000 17 0 -39.39908 0.60514 1.62501 -39.40627 299.01676
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790.0000 17 0 -39.37577 0.56622 1.61381 -39.48029 282.33209
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795.0000 17 0 -39.47223 0.53418 1.60290 -39.55245 255.95965
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800.0000 17 0 -39.25184 0.75847 1.62132 -39.43067 285.25553
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805.0000 17 0 -39.30544 0.45278 1.62545 -39.40337 309.86463
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810.0000 17 0 -39.16890 0.76351 1.66059 -39.17102 355.12364
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815.0000 17 0 -39.12407 0.89952 1.66040 -39.17229 353.25342
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820.0000 17 0 -39.58778 0.45908 1.61924 -39.44443 293.70058
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825.0000 17 0 -39.26655 0.56295 1.61992 -39.43993 295.56979
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830.0000 17 0 -39.40707 0.42911 1.64148 -39.29738 320.24816
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835.0000 17 0 -39.10301 0.79387 1.64564 -39.26990 329.60161
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840.0000 17 0 -39.44978 0.59464 1.62708 -39.39256 308.57918
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845.0000 17 0 -39.25147 0.74035 1.62412 -39.41212 301.53990
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850.0000 17 0 -39.51207 0.58395 1.62556 -39.40262 303.88156
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855.0000 17 0 -39.24391 0.59606 1.61162 -39.49480 278.70273
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860.0000 17 0 -39.28348 0.73285 1.64489 -39.27483 325.20227
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865.0000 17 0 -39.15499 0.75305 1.67084 -39.10329 370.11619
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870.0000 17 0 -39.24749 0.77619 1.67506 -39.07534 385.57531
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875.0000 17 0 -39.16569 0.70976 1.65603 -39.20117 366.51048
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880.0000 17 0 -39.27412 0.66316 1.64215 -39.29292 341.80572
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885.0000 17 0 -39.46396 0.57180 1.63436 -39.34443 316.65597
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890.0000 17 0 -39.29142 0.70119 1.63073 -39.36846 321.12229
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895.0000 17 0 -39.42856 0.67297 1.62769 -39.38852 301.71625
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900.0000 17 0 -39.11980 0.80341 1.64564 -39.26988 331.75682
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905.0000 17 0 -39.29267 0.68241 1.65260 -39.22388 340.40799
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910.0000 17 0 -39.42186 0.70083 1.63764 -39.32275 312.13680
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915.0000 17 0 -39.17558 0.69228 1.66333 -39.15291 355.84564
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920.0000 17 0 -39.30970 0.62316 1.63623 -39.33211 305.73874
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925.0000 17 0 -39.41535 0.77159 1.62687 -39.39398 314.73211
|
|
930.0000 17 0 -39.17624 0.70993 1.66356 -39.15142 365.68084
|
|
935.0000 17 0 -39.16491 0.51003 1.67347 -39.08588 361.29933
|
|
940.0000 17 0 -39.10907 0.86870 1.65208 -39.22730 335.44864
|
|
945.0000 17 0 -39.04813 0.96125 1.66119 -39.16703 363.21399
|
|
950.0000 17 0 -39.10667 0.65361 1.67052 -39.10535 379.20465
|
|
955.0000 17 0 -39.08706 0.64738 1.65830 -39.18619 359.03215
|
|
960.0000 17 0 -39.54878 0.48940 1.64690 -39.26153 328.78337
|
|
965.0000 17 0 -39.43236 0.58642 1.62147 -39.42969 286.66679
|
|
970.0000 17 0 -39.25487 0.63021 1.62471 -39.40827 304.08837
|
|
975.0000 17 0 -39.13593 0.85938 1.66873 -39.11722 380.71672
|
|
980.0000 17 0 -39.36704 0.72370 1.64079 -39.30193 331.74217
|
|
985.0000 17 0 -39.08843 1.06341 1.64911 -39.24690 346.65126
|
|
990.0000 17 0 -39.08275 0.61064 1.66449 -39.14525 352.97125
|
|
995.0000 17 0 -39.09025 0.71060 1.66166 -39.16395 340.79637
|
|
1000.0000 17 0 -39.50859 0.63180 1.63591 -39.33419 308.53271
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.48097 -0.67906 -0.89946
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1005.0000 18 0 -39.15141 2.43237 1.99959 -39.36627 364.85451
|
|
1010.0000 18 0 -40.21070 1.28366 1.93618 -39.80173 721.14048
|
|
1015.0000 18 0 -41.20532 0.99799 1.79418 -40.77704 488.61794
|
|
1020.0000 18 0 -41.51109 0.80982 1.67457 -41.59856 333.81316
|
|
1025.0000 18 0 -41.84452 0.64705 1.66111 -41.69100 337.22180
|
|
1030.0000 18 0 -41.91792 0.73157 1.64822 -41.77959 323.02523
|
|
1035.0000 18 0 -41.47896 1.07187 1.65309 -41.74608 326.46390
|
|
1040.0000 18 0 -41.43317 0.95035 1.70319 -41.40200 395.66520
|
|
1045.0000 18 0 -41.65695 0.84869 1.69281 -41.47328 368.47726
|
|
1050.0000 18 0 -41.84849 0.71114 1.65461 -41.73567 334.80167
|
|
1055.0000 18 0 -41.94570 0.43935 1.63495 -41.87068 291.31865
|
|
1060.0000 18 0 -41.49235 1.06740 1.65281 -41.74801 330.62187
|
|
1065.0000 18 0 -41.63099 0.81626 1.66147 -41.68856 342.25325
|
|
1070.0000 18 0 -41.97604 0.73298 1.66440 -41.66845 346.18074
|
|
1075.0000 18 0 -41.71552 0.53367 1.64253 -41.81864 317.13293
|
|
1080.0000 18 0 -41.65034 0.80060 1.66151 -41.68826 342.24673
|
|
1085.0000 18 0 -41.87726 0.41712 1.66415 -41.67016 351.25427
|
|
1090.0000 18 0 -41.97732 0.64200 1.61763 -41.98962 276.53439
|
|
1095.0000 18 0 -41.71806 0.68649 1.63264 -41.88660 303.75222
|
|
1100.0000 18 0 -41.96617 0.61860 1.65044 -41.76432 326.51549
|
|
1105.0000 18 0 -41.76758 0.69323 1.63437 -41.87470 303.10935
|
|
1110.0000 18 0 -41.77939 0.64212 1.63896 -41.84313 295.59851
|
|
1115.0000 18 0 -41.44473 0.76475 1.70312 -41.40247 403.86000
|
|
1120.0000 18 0 -41.65869 0.69275 1.67841 -41.57222 350.08461
|
|
1125.0000 18 0 -41.43485 1.06617 1.66986 -41.63093 365.16982
|
|
1130.0000 18 0 -41.62150 0.61006 1.68010 -41.56062 357.70463
|
|
1135.0000 18 0 -41.92036 0.72186 1.64693 -41.78844 300.67628
|
|
1140.0000 18 0 -41.82195 0.65320 1.63693 -41.85707 286.32776
|
|
1145.0000 18 0 -41.68712 0.72378 1.64465 -41.80406 296.35394
|
|
1150.0000 18 0 -41.62890 0.70995 1.66463 -41.66687 336.79477
|
|
1155.0000 18 0 -42.04064 0.40752 1.64860 -41.77698 271.97345
|
|
1160.0000 18 0 -41.76728 0.61194 1.64982 -41.76855 286.03977
|
|
1165.0000 18 0 -41.64829 0.68330 1.64189 -41.82303 283.52163
|
|
1170.0000 18 0 -41.74076 0.86509 1.65285 -41.74777 304.05334
|
|
1175.0000 18 0 -41.72252 0.70106 1.63296 -41.88433 301.65002
|
|
1180.0000 18 0 -41.68575 0.72144 1.64137 -41.82663 308.61364
|
|
1185.0000 18 0 -41.73685 0.61451 1.64911 -41.77343 320.74030
|
|
1190.0000 18 0 -41.64777 0.63900 1.64131 -41.82703 308.98732
|
|
1195.0000 18 0 -41.90992 0.56853 1.65471 -41.73496 340.84540
|
|
1200.0000 18 0 -41.74366 0.78806 1.65271 -41.74873 343.32851
|
|
1205.0000 18 0 -41.56570 0.75985 1.65450 -41.73640 327.03273
|
|
1210.0000 18 0 -41.85244 0.69655 1.65812 -41.71152 328.76298
|
|
1215.0000 18 0 -41.93163 0.57738 1.63796 -41.85001 285.07208
|
|
1220.0000 18 0 -41.82219 0.71192 1.64663 -41.79047 323.40954
|
|
1225.0000 18 0 -41.67405 0.80241 1.63639 -41.86083 307.21119
|
|
1230.0000 18 0 -41.72617 0.68815 1.65222 -41.75207 313.89159
|
|
1235.0000 18 0 -42.08588 0.50578 1.62540 -41.93631 272.42332
|
|
1240.0000 18 0 -41.66716 0.74810 1.63330 -41.88204 296.16528
|
|
1245.0000 18 0 -41.73178 0.65611 1.65536 -41.73050 314.10240
|
|
1250.0000 18 0 -41.83293 0.46530 1.64389 -41.80927 305.54823
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.60361 -1.48226 2.05421
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1255.0000 19 0 -41.58982 1.14897 2.02689 -41.61777 357.26090
|
|
1260.0000 19 0 -43.02700 0.99589 1.92568 -42.33848 656.27362
|
|
1265.0000 19 0 -43.58285 0.84923 1.79224 -43.28861 482.45324
|
|
1270.0000 19 0 -43.65508 0.94621 1.75489 -43.55455 409.39575
|
|
1275.0000 19 0 -43.66062 1.13831 1.74049 -43.65707 392.35031
|
|
1280.0000 19 0 -43.95291 0.64780 1.72654 -43.75638 378.97416
|
|
1285.0000 19 0 -43.90968 0.90470 1.68846 -44.02758 335.06196
|
|
1290.0000 19 0 -44.05648 0.77245 1.69992 -43.94593 358.22834
|
|
1295.0000 19 0 -43.86459 0.89384 1.68308 -44.06586 326.58845
|
|
1300.0000 19 0 -44.20199 0.49973 1.66773 -44.17512 314.04777
|
|
1305.0000 19 0 -44.28758 0.72113 1.65665 -44.25406 289.17101
|
|
1310.0000 19 0 -44.03466 0.96088 1.66225 -44.21417 307.08035
|
|
1315.0000 19 0 -44.22630 0.81614 1.69607 -43.97339 361.75057
|
|
1320.0000 19 0 -44.52909 0.54891 1.63049 -44.44029 259.05237
|
|
1325.0000 19 0 -43.75240 0.86768 1.67450 -44.12692 329.57051
|
|
1330.0000 19 0 -44.10304 0.81452 1.70984 -43.87529 374.67285
|
|
1335.0000 19 0 -44.35525 0.62837 1.65315 -44.27894 293.26143
|
|
1340.0000 19 0 -44.38087 0.51198 1.65068 -44.29658 281.85501
|
|
1345.0000 19 0 -44.04657 0.68274 1.67480 -44.12480 319.93858
|
|
1350.0000 19 0 -44.19711 0.64005 1.67022 -44.15741 323.73350
|
|
1355.0000 19 0 -44.19005 0.67088 1.66015 -44.22914 316.90832
|
|
1360.0000 19 0 -43.83323 0.88648 1.68327 -44.06450 350.78660
|
|
1365.0000 19 0 -44.11626 0.84623 1.69265 -43.99774 356.28837
|
|
1370.0000 19 0 -44.03772 0.72841 1.66943 -44.16302 327.98348
|
|
1375.0000 19 0 -43.98448 0.96371 1.70053 -43.94161 369.36137
|
|
1380.0000 19 0 -44.23914 0.86316 1.68998 -44.01672 365.13470
|
|
1385.0000 19 0 -44.14127 0.73546 1.66462 -44.19732 317.51517
|
|
1390.0000 19 0 -43.94473 0.74196 1.67370 -44.13262 326.52436
|
|
1395.0000 19 0 -44.34100 0.66099 1.66410 -44.20102 314.81446
|
|
1400.0000 19 0 -44.24620 0.61203 1.65677 -44.25319 294.38536
|
|
1405.0000 19 0 -44.03769 0.86617 1.66582 -44.18873 286.37051
|
|
1410.0000 19 0 -44.09477 0.91963 1.70232 -43.92887 370.84520
|
|
1415.0000 19 0 -44.30909 0.61076 1.66883 -44.16735 313.66914
|
|
1420.0000 19 0 -44.24440 0.64404 1.67210 -44.14402 305.94261
|
|
1425.0000 19 0 -44.15105 0.60697 1.65728 -44.24955 278.76496
|
|
1430.0000 19 0 -44.36566 0.63260 1.64486 -44.33798 276.75019
|
|
1435.0000 19 0 -44.01787 1.03096 1.67395 -44.13088 321.20333
|
|
1440.0000 19 0 -43.89046 0.99939 1.68776 -44.03252 346.09499
|
|
1445.0000 19 0 -44.15350 0.81394 1.68287 -44.06735 329.22533
|
|
1450.0000 19 0 -44.04194 0.60130 1.67103 -44.15163 319.52982
|
|
1455.0000 19 0 -44.21566 0.59318 1.67575 -44.11804 330.73689
|
|
1460.0000 19 0 -44.26097 0.52120 1.65749 -44.24807 304.97971
|
|
1465.0000 19 0 -44.36497 0.55375 1.66572 -44.18949 303.85468
|
|
1470.0000 19 0 -44.14515 0.70774 1.65902 -44.23714 297.46818
|
|
1475.0000 19 0 -44.24342 0.70462 1.65996 -44.23049 292.66497
|
|
1480.0000 19 0 -44.35716 0.69519 1.65160 -44.28998 293.73758
|
|
1485.0000 19 0 -44.50295 0.59544 1.62756 -44.46119 264.35329
|
|
1490.0000 19 0 -44.11729 0.68899 1.66361 -44.20445 313.75177
|
|
1495.0000 19 0 -44.24419 0.65129 1.68507 -44.05170 343.37729
|
|
1500.0000 19 0 -44.07607 0.86454 1.65141 -44.29137 299.32901
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.49141 -1.36837 -5.16011
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1505.0000 20 0 -44.02764 0.77200 2.00976 -44.19198 325.83070
|
|
1510.0000 20 0 -45.31954 1.11931 1.92114 -44.84493 573.33817
|
|
1515.0000 20 0 -46.13958 0.85300 1.80417 -45.70673 478.86838
|
|
1520.0000 20 0 -46.54528 0.74326 1.72669 -46.27767 367.57803
|
|
1525.0000 20 0 -46.64829 0.96079 1.67636 -46.64848 332.27106
|
|
1530.0000 20 0 -46.69413 0.85075 1.66420 -46.73805 308.40957
|
|
1535.0000 20 0 -46.78294 0.67261 1.66488 -46.73308 316.96657
|
|
1540.0000 20 0 -46.72485 0.74215 1.64918 -46.84875 283.68443
|
|
1545.0000 20 0 -46.92008 0.81357 1.65716 -46.78997 305.09788
|
|
1550.0000 20 0 -46.80587 0.78660 1.64792 -46.85804 285.78014
|
|
1555.0000 20 0 -46.53278 0.77637 1.66304 -46.74661 289.89411
|
|
1560.0000 20 0 -46.34530 0.91789 1.69912 -46.48074 349.40775
|
|
1565.0000 20 0 -46.58897 0.67395 1.70267 -46.45458 364.48747
|
|
1570.0000 20 0 -46.79325 0.74890 1.67055 -46.69129 316.83825
|
|
1575.0000 20 0 -46.86566 0.60217 1.67032 -46.69301 312.97527
|
|
1580.0000 20 0 -46.55356 1.03923 1.68039 -46.61878 328.75986
|
|
1585.0000 20 0 -46.64291 0.89650 1.69310 -46.52516 353.97484
|
|
1590.0000 20 0 -46.51259 0.99578 1.67709 -46.64307 334.71339
|
|
1595.0000 20 0 -47.01481 0.71362 1.65731 -46.78887 314.98612
|
|
1600.0000 20 0 -46.80792 0.66535 1.64076 -46.91077 278.13955
|
|
1605.0000 20 0 -46.83686 0.79510 1.65554 -46.80187 282.45505
|
|
1610.0000 20 0 -46.72171 0.86313 1.65224 -46.82617 300.19724
|
|
1615.0000 20 0 -46.01069 1.24260 1.69800 -46.48907 356.67070
|
|
1620.0000 20 0 -46.40812 1.09670 1.72726 -46.27344 387.84434
|
|
1625.0000 20 0 -46.73292 0.66536 1.67316 -46.67202 313.22369
|
|
1630.0000 20 0 -46.68273 0.86210 1.67459 -46.66154 325.80685
|
|
1635.0000 20 0 -46.54697 0.89459 1.67901 -46.62896 329.13737
|
|
1640.0000 20 0 -46.58776 0.69980 1.69440 -46.51559 346.85126
|
|
1645.0000 20 0 -46.77560 0.78295 1.65252 -46.82413 296.68617
|
|
1650.0000 20 0 -46.62838 0.68608 1.69319 -46.52448 344.01018
|
|
1655.0000 20 0 -46.64938 1.03338 1.67246 -46.67723 326.22376
|
|
1660.0000 20 0 -46.54813 0.80060 1.70236 -46.45687 382.14219
|
|
1665.0000 20 0 -46.98419 0.58451 1.66536 -46.72953 312.63544
|
|
1670.0000 20 0 -46.59821 0.92635 1.63227 -46.97332 271.76740
|
|
1675.0000 20 0 -46.32516 0.77204 1.69822 -46.48743 362.47905
|
|
1680.0000 20 0 -46.40382 0.96902 1.71091 -46.39393 372.23191
|
|
1685.0000 20 0 -46.88368 0.64605 1.67369 -46.66812 332.34253
|
|
1690.0000 20 0 -46.79550 0.60374 1.67127 -46.68595 321.61899
|
|
1695.0000 20 0 -46.66901 0.61812 1.63352 -46.96416 262.54708
|
|
1700.0000 20 0 -46.83281 0.56933 1.65324 -46.81885 294.11516
|
|
1705.0000 20 0 -46.70969 0.84790 1.65383 -46.81449 298.18166
|
|
1710.0000 20 0 -46.87572 0.67398 1.63325 -46.96613 275.43305
|
|
1715.0000 20 0 -46.63960 0.91662 1.66856 -46.70594 337.76366
|
|
1720.0000 20 0 -46.96014 0.73932 1.64671 -46.86694 295.91907
|
|
1725.0000 20 0 -46.80338 0.90184 1.65202 -46.82782 294.11986
|
|
1730.0000 20 0 -46.77687 0.75065 1.66375 -46.74141 307.59268
|
|
1735.0000 20 0 -46.62292 0.80759 1.64861 -46.85291 293.68700
|
|
1740.0000 20 0 -46.55237 0.79937 1.68047 -46.61819 330.53520
|
|
1745.0000 20 0 -46.98501 0.51998 1.66719 -46.71607 314.31831
|
|
1750.0000 20 0 -46.69917 0.83176 1.66517 -46.73096 316.09676
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.38391 0.36180 -0.26712
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1755.0000 21 0 -46.34398 1.39040 2.02299 -46.55171 340.26874
|
|
1760.0000 21 0 -47.87986 1.08557 1.93187 -47.24528 628.73219
|
|
1765.0000 21 0 -48.80698 0.96393 1.78455 -48.36664 426.54563
|
|
1770.0000 21 0 -49.08016 0.78780 1.68903 -49.09366 345.40062
|
|
1775.0000 21 0 -49.34692 0.68396 1.66482 -49.27796 331.18473
|
|
1780.0000 21 0 -49.47387 0.79873 1.64006 -49.46645 300.91364
|
|
1785.0000 21 0 -49.22402 0.77441 1.65525 -49.35080 320.48986
|
|
1790.0000 21 0 -49.68257 0.66805 1.64176 -49.45344 295.08463
|
|
1795.0000 21 0 -49.38252 0.76968 1.63366 -49.51514 265.69514
|
|
1800.0000 21 0 -49.29366 0.80486 1.63706 -49.48924 270.96398
|
|
1805.0000 21 0 -49.37845 0.64596 1.67196 -49.22359 335.41929
|
|
1810.0000 21 0 -49.35129 0.86543 1.66853 -49.24972 343.77616
|
|
1815.0000 21 0 -49.20679 0.67098 1.67578 -49.19450 356.22786
|
|
1820.0000 21 0 -49.21819 1.07999 1.68360 -49.13499 351.41493
|
|
1825.0000 21 0 -49.37891 0.77237 1.67046 -49.23504 336.20697
|
|
1830.0000 21 0 -49.42616 0.93870 1.63759 -49.48519 294.28539
|
|
1835.0000 21 0 -49.28387 0.89561 1.65085 -49.38431 301.78096
|
|
1840.0000 21 0 -49.26896 0.72289 1.64704 -49.41331 299.66854
|
|
1845.0000 21 0 -49.03926 0.95712 1.68041 -49.15932 346.94183
|
|
1850.0000 21 0 -48.97610 1.08097 1.70615 -48.96338 394.37644
|
|
1855.0000 21 0 -49.36122 0.89408 1.68850 -49.09770 362.76296
|
|
1860.0000 21 0 -48.95951 1.09341 1.68379 -49.13356 350.39036
|
|
1865.0000 21 0 -49.43011 0.64237 1.69272 -49.06557 364.87478
|
|
1870.0000 21 0 -49.12636 1.01466 1.67519 -49.19903 345.35634
|
|
1875.0000 21 0 -49.17575 0.85561 1.66250 -49.29564 329.72076
|
|
1880.0000 21 0 -49.34786 0.79036 1.65246 -49.37201 308.07663
|
|
1885.0000 21 0 -49.20791 0.72853 1.66457 -49.27988 345.66016
|
|
1890.0000 21 0 -48.70388 1.51425 1.69927 -49.01577 373.22065
|
|
1895.0000 21 0 -49.32484 0.86787 1.68989 -49.08710 377.58667
|
|
1900.0000 21 0 -49.11261 0.71658 1.65889 -49.32310 330.26271
|
|
1905.0000 21 0 -49.41109 0.82137 1.67240 -49.22027 341.20212
|
|
1910.0000 21 0 -49.24393 0.97834 1.65449 -49.35658 310.28157
|
|
1915.0000 21 0 -48.99670 1.07921 1.66457 -49.27987 325.05206
|
|
1920.0000 21 0 -49.13206 0.93021 1.69743 -49.02977 374.28749
|
|
1925.0000 21 0 -49.24759 0.84950 1.67195 -49.22369 338.85966
|
|
1930.0000 21 0 -49.03668 0.88042 1.68970 -49.08855 362.77741
|
|
1935.0000 21 0 -49.18545 1.06066 1.67041 -49.23538 341.43399
|
|
1940.0000 21 0 -49.16611 0.88583 1.67053 -49.23449 342.09291
|
|
1945.0000 21 0 -49.38191 0.72843 1.66900 -49.24616 327.66706
|
|
1950.0000 21 0 -49.10182 1.15372 1.67262 -49.21862 349.60790
|
|
1955.0000 21 0 -49.18233 0.88687 1.68323 -49.13780 351.32553
|
|
1960.0000 21 0 -49.70805 0.53053 1.62906 -49.55013 275.37749
|
|
1965.0000 21 0 -49.45243 0.86444 1.63480 -49.50642 285.82428
|
|
1970.0000 21 0 -49.17382 0.82448 1.65824 -49.32806 319.09220
|
|
1975.0000 21 0 -49.37509 0.80537 1.67198 -49.22346 343.60847
|
|
1980.0000 21 0 -49.09313 0.94156 1.66439 -49.28126 324.13004
|
|
1985.0000 21 0 -49.21514 0.69785 1.67771 -49.17981 344.95864
|
|
1990.0000 21 0 -49.13753 1.07219 1.65739 -49.33448 320.21652
|
|
1995.0000 21 0 -49.01385 1.02043 1.68865 -49.09655 357.80503
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2000.0000 21 0 -49.12246 1.09503 1.68069 -49.15713 352.94089
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main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 12.3430529 [s].
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main_MD> Deallocating global variables
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