2034 lines
201 KiB
Plaintext
2034 lines
201 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: melting
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Read_input> Process caloric with a T-change of 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [K/ns]
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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 fromtoMelt_46.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 = 46 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: 1800
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main_MD> Size of nv and nvoiz: 46 4600
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main_MD> Size of nv and nvoiz: 46 4600
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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 = 46
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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> -2.9267553880917528E-002 -2.2925179248165350E-002 -1.5898506665771257E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30828158695641272 0.31232850819844438 0.30171482167679370 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8471768148725833E-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) -0.12083 -0.76937 -0.34974
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force_rgl> df(natom) 0.46733 -1.68284 1.00790
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preparo> THERMALIZATION PROCESS AT 296.44824205651298
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -114.12176608808873 1.6257063349170373 -115.74747242300577 3.6449488758016928E-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 melting
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main_MD> Now the computation of EXECUTION TIME starts
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main_MD> Running from loop 1 to 36
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MELTING PROCESS: loop number 1 T-loop= 321.00000000000000
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main_MD> interactions number 1 at Temperature= 321.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.41605 -0.04290 0.62082
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force_rgl> df(natom) 1.41337 0.76656 -1.35535
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5.0000 -115.14303 -113.17049 1.97254 1.72481 -113.55644 316.15798
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10.0000 -115.28160 -113.06093 2.22067 1.76548 -113.03434 357.20031
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15.0000 -115.46196 -113.46993 1.99203 1.76088 -113.09338 353.92269
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20.0000 -115.06176 -113.05585 2.00590 1.74798 -113.25905 330.45297
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25.0000 -115.91990 -113.71695 2.20296 1.74681 -113.27401 339.54306
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30.0000 -115.61407 -114.04157 1.57250 1.72341 -113.57450 314.96313
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35.0000 -115.39398 -113.45510 1.93887 1.71296 -113.70864 302.34411
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40.0000 -115.35038 -113.73580 1.61458 1.72477 -113.55704 316.55273
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45.0000 -115.48111 -113.80353 1.67758 1.70975 -113.74987 300.84683
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50.0000 -115.75835 -113.49067 2.26768 1.71437 -113.69050 303.32914
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55.0000 -115.11732 -113.15826 1.95906 1.74215 -113.33393 334.80464
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60.0000 -115.19552 -113.07848 2.11704 1.77019 -112.97394 361.82821
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65.0000 -115.17353 -112.94113 2.23239 1.75484 -113.17092 348.83575
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70.0000 -115.55365 -113.67333 1.88032 1.74339 -113.31790 338.51738
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75.0000 -115.53255 -113.67854 1.85401 1.72744 -113.52275 321.71951
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80.0000 -116.02114 -114.38902 1.63212 1.71527 -113.67900 311.06455
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85.0000 -115.48234 -113.39676 2.08558 1.70780 -113.77485 304.67657
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90.0000 -115.76590 -113.92934 1.83657 1.71595 -113.67027 316.05290
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95.0000 -115.79726 -114.08015 1.71711 1.68318 -114.09089 280.50989
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100.0000 -115.49992 -113.56800 1.93192 1.71339 -113.70310 305.26257
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105.0000 -115.57293 -113.52426 2.04867 1.70519 -113.80834 296.26463
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110.0000 -115.79838 -113.36483 2.43355 1.75294 -113.19530 344.29141
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115.0000 -115.40485 -113.53662 1.86823 1.74110 -113.34741 332.58771
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120.0000 -115.52965 -113.64319 1.88646 1.70603 -113.79760 299.08567
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125.0000 -115.72426 -113.85002 1.87424 1.71464 -113.68711 306.19254
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130.0000 -115.44531 -113.41755 2.02776 1.73103 -113.47668 324.81216
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135.0000 -115.99076 -114.14624 1.84452 1.70748 -113.77901 301.47282
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140.0000 -115.35577 -113.52483 1.83094 1.70711 -113.78377 303.67617
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145.0000 -115.24520 -113.62129 1.62390 1.71622 -113.66682 305.59910
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150.0000 -115.32331 -113.24871 2.07460 1.72893 -113.50361 320.73518
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155.0000 -115.47441 -113.67295 1.80147 1.71710 -113.65542 312.49432
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160.0000 -115.75761 -114.14268 1.61493 1.68430 -114.07652 277.83214
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165.0000 -115.44972 -113.88042 1.56929 1.69074 -113.99392 287.54019
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170.0000 -115.51827 -113.86705 1.65123 1.70179 -113.85202 298.28579
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175.0000 -115.31906 -113.55923 1.75984 1.72494 -113.55481 319.02344
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180.0000 -115.29986 -113.24611 2.05375 1.71684 -113.65881 306.88346
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185.0000 -115.31741 -113.65337 1.66404 1.74018 -113.35913 330.84578
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190.0000 -115.86130 -114.06479 1.79651 1.68679 -114.04462 279.84924
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195.0000 -115.39461 -113.16995 2.22466 1.73506 -113.42487 328.18518
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200.0000 -115.55943 -113.73748 1.82194 1.74199 -113.33591 331.10278
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205.0000 -115.70257 -113.82285 1.87972 1.71260 -113.71328 301.49397
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210.0000 -115.78603 -113.59458 2.19144 1.72666 -113.53277 323.40029
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215.0000 -115.36223 -113.35084 2.01139 1.73099 -113.47711 329.14917
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220.0000 -114.95901 -113.30329 1.65572 1.74333 -113.31877 340.20833
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225.0000 -115.30264 -113.40443 1.89821 1.74994 -113.23381 344.61184
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230.0000 -115.03947 -112.69470 2.34477 1.76814 -113.00025 367.89920
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235.0000 -115.38221 -113.58335 1.79885 1.73615 -113.41085 328.13474
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240.0000 -115.57880 -114.07537 1.50343 1.70429 -113.81989 297.26653
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245.0000 -115.57831 -113.64859 1.92972 1.70391 -113.82476 297.83086
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250.0000 -115.26215 -113.59693 1.66522 1.72034 -113.61391 311.97796
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MELTING PROCESS: loop number 2 T-loop= 346.00000000000000
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main_MD> interactions number 2 at Temperature= 346.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.30543 0.56143 2.87970
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force_rgl> df(natom) -1.27839 -1.12112 -2.49570
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255.0000 -114.96515 -113.18849 1.77665 1.75254 -113.20055 349.70273
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260.0000 -115.18617 -113.09575 2.09042 1.74974 -113.23649 347.74927
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265.0000 -115.39638 -113.36292 2.03346 1.76256 -113.07183 363.68292
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270.0000 -115.47348 -113.27774 2.19574 1.73589 -113.41428 328.78661
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275.0000 -114.94052 -113.02019 1.92033 1.76227 -113.07558 347.18034
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280.0000 -114.87669 -112.99244 1.88425 1.75853 -113.12359 354.09686
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285.0000 -115.18419 -113.36124 1.82295 1.76543 -113.03496 361.50062
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290.0000 -115.38294 -112.97556 2.40737 1.77638 -112.89442 370.71277
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295.0000 -115.29537 -113.49730 1.79807 1.75357 -113.18725 344.11662
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300.0000 -115.32451 -113.25840 2.06611 1.73639 -113.40779 330.62500
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305.0000 -115.51683 -113.11219 2.40464 1.74897 -113.24636 346.79723
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310.0000 -115.51821 -113.53887 1.97933 1.73988 -113.36301 334.27953
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315.0000 -115.64215 -113.45577 2.18638 1.73625 -113.40957 332.44164
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320.0000 -115.02098 -113.04757 1.97341 1.74625 -113.28127 336.00184
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325.0000 -115.65681 -113.60086 2.05596 1.75789 -113.13181 345.99143
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330.0000 -115.15829 -113.03815 2.12015 1.74446 -113.30416 337.44243
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335.0000 -115.44787 -113.25044 2.19743 1.76808 -113.00094 358.09513
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340.0000 -114.82439 -112.70511 2.11928 1.78342 -112.80408 377.54374
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345.0000 -114.89001 -112.68312 2.20690 1.81125 -112.44679 402.85564
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350.0000 -114.95790 -112.93669 2.02122 1.78575 -112.77416 378.52674
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355.0000 -115.25721 -113.63729 1.61992 1.75147 -113.21419 334.68695
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360.0000 -115.18645 -113.17465 2.01180 1.72834 -113.51117 322.04262
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365.0000 -114.92896 -113.10950 1.81946 1.75786 -113.13221 344.67628
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370.0000 -115.57652 -113.67445 1.90207 1.73393 -113.43938 322.90142
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375.0000 -115.15804 -113.04342 2.11461 1.75769 -113.13443 345.34970
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380.0000 -115.32557 -113.26839 2.05718 1.76190 -113.08026 358.26958
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385.0000 -115.33963 -113.28428 2.05534 1.75374 -113.18508 351.31978
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390.0000 -115.82458 -113.81766 2.00692 1.73718 -113.39764 328.62235
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395.0000 -115.26602 -113.34157 1.92445 1.71263 -113.71281 305.55124
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400.0000 -114.44852 -112.28223 2.16628 1.77694 -112.88721 363.82857
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405.0000 -115.13518 -112.76113 2.37404 1.78009 -112.84678 372.09430
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410.0000 -115.50970 -113.12887 2.38083 1.77820 -112.87105 375.45598
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415.0000 -115.14345 -112.83736 2.30609 1.77733 -112.88218 373.37757
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420.0000 -115.00572 -112.44220 2.56352 1.78541 -112.77854 378.49485
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425.0000 -115.04069 -113.07591 1.96478 1.76067 -113.09616 359.15991
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|
430.0000 -114.62561 -112.61067 2.01495 1.78162 -112.82714 374.54544
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|
435.0000 -115.02346 -113.00719 2.01627 1.77562 -112.90424 362.00008
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440.0000 -115.14379 -113.05417 2.08962 1.76381 -113.05577 351.06778
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445.0000 -115.16942 -112.93134 2.23808 1.75550 -113.16244 346.97991
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450.0000 -115.14099 -112.98084 2.16014 1.77296 -112.93828 363.71083
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|
455.0000 -115.05988 -113.23061 1.82927 1.78191 -112.82348 372.22104
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460.0000 -115.37376 -113.71381 1.65996 1.72933 -113.49841 324.62672
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465.0000 -115.43639 -113.43416 2.00222 1.73762 -113.39203 329.66607
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470.0000 -115.48932 -113.30389 2.18543 1.74824 -113.25570 341.01446
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475.0000 -115.39214 -113.32966 2.06248 1.74076 -113.35167 336.27545
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480.0000 -115.42683 -113.57841 1.84842 1.75164 -113.21199 349.43945
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485.0000 -114.96941 -112.91231 2.05710 1.74811 -113.25736 346.17334
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490.0000 -115.59801 -113.35356 2.24445 1.73694 -113.40073 328.16041
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495.0000 -115.04607 -112.88918 2.15688 1.75212 -113.20586 346.69062
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500.0000 -114.58395 -112.71782 1.86613 1.78891 -112.73358 379.00085
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MELTING PROCESS: loop number 3 T-loop= 371.00000000000000
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main_MD> interactions number 3 at Temperature= 371.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.14986 0.59740 -0.57552
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force_rgl> df(natom) -0.24756 4.28167 0.94893
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505.0000 -114.93986 -112.41658 2.52328 1.81929 -112.34349 415.09832
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510.0000 -115.06594 -113.06011 2.00582 1.76324 -113.06313 354.38250
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|
515.0000 -115.06574 -113.50435 1.56139 1.73770 -113.39099 329.00179
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520.0000 -115.40246 -113.64137 1.76109 1.72762 -113.52037 320.53724
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525.0000 -115.40681 -113.38544 2.02136 1.73304 -113.45085 332.29250
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|
530.0000 -115.59472 -113.81619 1.77853 1.73334 -113.44692 331.65563
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|
535.0000 -115.64955 -113.47877 2.17078 1.72098 -113.60561 318.28892
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|
540.0000 -115.33029 -113.08522 2.24507 1.72919 -113.50021 327.14320
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|
545.0000 -115.59032 -113.60100 1.98932 1.74971 -113.23686 340.07155
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550.0000 -115.20411 -113.09954 2.10457 1.73271 -113.45511 330.31193
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|
555.0000 -114.76627 -112.88443 1.88183 1.79254 -112.68701 390.01106
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|
560.0000 -115.21749 -113.16223 2.05526 1.76847 -112.99596 359.82412
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|
565.0000 -115.43184 -113.13084 2.30101 1.75806 -113.12961 352.41241
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|
570.0000 -115.09186 -113.08061 2.01125 1.75590 -113.15730 348.03617
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|
575.0000 -114.99463 -112.82866 2.16597 1.76222 -113.07624 353.43926
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|
580.0000 -114.86889 -113.06193 1.80697 1.76259 -113.07148 357.80501
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|
585.0000 -115.05675 -113.17765 1.87911 1.75627 -113.15261 352.97435
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|
590.0000 -115.15455 -112.89301 2.26155 1.76097 -113.09230 359.16884
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|
595.0000 -115.03726 -112.59179 2.44548 1.77776 -112.87666 374.06133
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|
600.0000 -115.44200 -113.08945 2.35255 1.78785 -112.74714 376.51075
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|
605.0000 -115.24836 -113.40787 1.84049 1.74959 -113.23832 344.64927
|
|
610.0000 -115.26028 -113.39386 1.86642 1.72529 -113.55028 318.66107
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|
615.0000 -115.14800 -112.95880 2.18920 1.74589 -113.28580 337.07332
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|
620.0000 -115.04250 -112.83820 2.20429 1.78373 -112.80007 373.85784
|
|
625.0000 -114.80220 -112.80043 2.00177 1.77946 -112.85494 372.32123
|
|
630.0000 -114.70262 -112.72807 1.97455 1.77716 -112.88440 364.09819
|
|
635.0000 -114.94140 -112.95936 1.98204 1.78495 -112.78444 378.21787
|
|
640.0000 -115.10527 -112.75612 2.34914 1.80057 -112.58386 393.51600
|
|
645.0000 -114.95973 -112.54968 2.41005 1.79608 -112.64154 389.01735
|
|
650.0000 -115.04715 -112.79229 2.25486 1.78569 -112.77489 379.20653
|
|
655.0000 -115.20869 -113.55422 1.65447 1.75780 -113.13298 351.86086
|
|
660.0000 -114.85278 -113.03364 1.81914 1.75544 -113.16332 352.97569
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|
665.0000 -115.84446 -113.53160 2.31287 1.77346 -112.93194 371.83667
|
|
670.0000 -115.02900 -113.16498 1.86402 1.75532 -113.16479 350.40352
|
|
675.0000 -115.17943 -112.91176 2.26767 1.73589 -113.41424 327.78298
|
|
680.0000 -115.26544 -113.31194 1.95350 1.77257 -112.94338 367.49691
|
|
685.0000 -115.24746 -112.88402 2.36344 1.76435 -113.04888 354.72439
|
|
690.0000 -114.79491 -112.70036 2.09455 1.79617 -112.64032 389.02453
|
|
695.0000 -115.44624 -113.15623 2.29001 1.77606 -112.89850 361.93261
|
|
700.0000 -115.14994 -113.05152 2.09841 1.74501 -113.29712 336.22975
|
|
705.0000 -115.25840 -112.95620 2.30219 1.76037 -113.09992 353.92014
|
|
710.0000 -114.80147 -112.88991 1.91156 1.77615 -112.89731 369.63555
|
|
715.0000 -114.81762 -112.52029 2.29733 1.77577 -112.90224 372.22613
|
|
720.0000 -114.76543 -112.65690 2.10853 1.78785 -112.74718 381.20706
|
|
725.0000 -114.70802 -112.14409 2.56393 1.83135 -112.18873 426.52725
|
|
730.0000 -115.10242 -113.23136 1.87105 1.78630 -112.76709 365.54892
|
|
735.0000 -114.99133 -112.64863 2.34270 1.75650 -113.14970 349.09057
|
|
740.0000 -115.13267 -112.48525 2.64742 1.81757 -112.36563 408.48688
|
|
745.0000 -114.79621 -112.22402 2.57219 1.80044 -112.58551 389.71145
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|
750.0000 -114.72898 -112.74423 1.98475 1.79755 -112.62265 396.88455
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|
MELTING PROCESS: loop number 4 T-loop= 396.00000000000000
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main_MD> interactions number 4 at Temperature= 396.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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|
force_rgl> df(1) 0.13843 1.13049 -1.92868
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|
force_rgl> df(natom) -1.02849 -0.89845 -0.60328
|
|
755.0000 -114.89858 -112.66286 2.23572 1.79855 -112.60982 388.41020
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|
760.0000 -114.43526 -111.47411 2.96115 1.83548 -112.13570 431.02617
|
|
765.0000 -115.04466 -112.64198 2.40268 1.81968 -112.33857 414.05130
|
|
770.0000 -114.86774 -112.64323 2.22451 1.79531 -112.65135 385.88627
|
|
775.0000 -115.51299 -113.31690 2.19609 1.77559 -112.90452 364.22832
|
|
780.0000 -114.56475 -112.28098 2.28377 1.79184 -112.69592 381.45067
|
|
785.0000 -114.06352 -111.77291 2.29061 1.85096 -111.93700 440.43637
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|
790.0000 -115.07293 -111.96181 3.11112 1.86854 -111.71121 457.84092
|
|
795.0000 -114.70332 -111.28844 3.41489 1.86714 -111.72922 447.36573
|
|
800.0000 -114.54605 -112.70183 1.84422 1.86815 -111.71624 452.96036
|
|
805.0000 -115.34029 -113.18952 2.15078 1.76637 -113.02288 360.15524
|
|
810.0000 -114.41715 -111.85270 2.56446 1.77460 -112.91729 364.15075
|
|
815.0000 -114.76120 -111.95626 2.80494 1.84608 -111.99964 431.77791
|
|
820.0000 -114.65804 -112.28716 2.37088 1.84568 -112.00472 432.75154
|
|
825.0000 -114.86378 -112.12319 2.74059 1.83915 -112.08857 430.13340
|
|
830.0000 -115.07304 -112.78286 2.29018 1.81826 -112.35676 408.94398
|
|
835.0000 -114.94505 -112.39185 2.55320 1.80863 -112.48036 396.62997
|
|
840.0000 -115.00789 -112.48710 2.52079 1.82958 -112.21145 414.41633
|
|
845.0000 -115.31476 -112.61402 2.70073 1.79965 -112.59561 388.03861
|
|
850.0000 -115.11875 -112.68219 2.43656 1.81838 -112.35526 414.47572
|
|
855.0000 -115.04713 -112.83253 2.21459 1.79883 -112.60622 394.15505
|
|
860.0000 -115.11068 -112.71935 2.39133 1.78168 -112.82640 378.98976
|
|
865.0000 -115.18795 -112.68277 2.50518 1.78327 -112.80602 376.84983
|
|
870.0000 -115.15890 -112.72518 2.43371 1.79788 -112.61840 392.80379
|
|
875.0000 -114.67771 -112.53073 2.14699 1.81198 -112.43743 413.14344
|
|
880.0000 -114.95332 -112.69812 2.25520 1.80967 -112.46697 397.76061
|
|
885.0000 -115.12044 -113.03975 2.08069 1.80020 -112.58858 384.87724
|
|
890.0000 -115.00356 -113.08382 1.91974 1.75079 -113.22295 346.06241
|
|
895.0000 -115.07988 -112.99973 2.08014 1.76187 -113.08070 363.29355
|
|
900.0000 -115.21333 -112.85340 2.35993 1.76966 -112.98075 358.59790
|
|
905.0000 -114.53406 -112.00651 2.52755 1.79901 -112.60388 391.81046
|
|
910.0000 -114.39954 -111.81899 2.58055 1.82347 -112.28993 402.26899
|
|
915.0000 -114.79635 -112.40817 2.38818 1.84149 -112.05857 415.25345
|
|
920.0000 -114.99874 -112.98851 2.01023 1.79824 -112.61380 398.02260
|
|
925.0000 -114.76904 -112.82022 1.94882 1.77688 -112.88800 389.83273
|
|
930.0000 -115.18113 -113.03965 2.14148 1.78037 -112.84322 386.13637
|
|
935.0000 -114.79325 -113.10343 1.68982 1.76142 -113.08651 369.34428
|
|
940.0000 -115.32099 -113.26017 2.06082 1.76801 -113.00182 373.33572
|
|
945.0000 -114.66636 -111.87527 2.79109 1.78423 -112.79360 393.53808
|
|
950.0000 -114.51518 -112.29003 2.22515 1.81294 -112.42502 415.94908
|
|
955.0000 -115.19307 -112.61239 2.58068 1.78180 -112.82489 387.72317
|
|
960.0000 -115.09828 -112.25062 2.84766 1.81812 -112.35856 424.49607
|
|
965.0000 -115.11053 -112.55383 2.55670 1.81711 -112.37150 427.80556
|
|
970.0000 -115.10151 -112.23785 2.86367 1.78579 -112.77367 391.50724
|
|
975.0000 -114.58594 -112.51324 2.07269 1.81498 -112.39890 409.85605
|
|
980.0000 -114.86904 -112.84831 2.02073 1.80631 -112.51012 412.29202
|
|
985.0000 -114.87096 -112.49292 2.37804 1.78252 -112.81561 388.03975
|
|
990.0000 -115.37460 -112.79909 2.57551 1.80701 -112.50115 411.68844
|
|
995.0000 -115.29640 -112.40291 2.89348 1.79711 -112.62827 401.95296
|
|
1000.0000 -114.93026 -112.72936 2.20090 1.81126 -112.44658 415.09981
|
|
MELTING PROCESS: loop number 5 T-loop= 421.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 421.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.27316 0.21868 1.88689
|
|
force_rgl> df(natom) -0.98127 -4.59926 1.11526
|
|
1005.0000 -115.07228 -112.96005 2.11223 1.77874 -112.86413 380.51640
|
|
1010.0000 -115.15130 -112.27481 2.87649 1.79225 -112.69074 400.09709
|
|
1015.0000 -114.83068 -112.83520 1.99547 1.79959 -112.59641 404.96481
|
|
1020.0000 -115.17819 -112.72875 2.44944 1.79148 -112.70060 397.52481
|
|
1025.0000 -114.96409 -112.61044 2.35366 1.79755 -112.62261 402.64115
|
|
1030.0000 -114.54141 -111.47294 3.06846 1.86905 -111.70475 460.73612
|
|
1035.0000 -114.83848 -112.27772 2.56076 1.86246 -111.78930 458.45101
|
|
1040.0000 -114.62159 -112.19316 2.42844 1.84467 -112.01765 433.19032
|
|
1045.0000 -114.40144 -111.79151 2.60993 1.85592 -111.87327 451.87270
|
|
1050.0000 -114.47866 -111.94752 2.53115 1.85569 -111.87620 463.94156
|
|
1055.0000 -114.76052 -112.25685 2.50366 1.82941 -112.21361 425.57786
|
|
1060.0000 -115.21019 -112.35852 2.85167 1.83825 -112.10011 446.84937
|
|
1065.0000 -114.75818 -112.20115 2.55702 1.80470 -112.53087 413.15290
|
|
1070.0000 -115.14635 -112.28370 2.86265 1.84910 -111.96084 447.10023
|
|
1075.0000 -114.61602 -111.84700 2.76902 1.83065 -112.19767 437.88287
|
|
1080.0000 -114.54256 -112.19649 2.34607 1.83006 -112.20528 433.12286
|
|
1085.0000 -114.81739 -112.40289 2.41450 1.80539 -112.52202 404.65551
|
|
1090.0000 -115.46571 -113.04900 2.41671 1.77527 -112.90874 379.31588
|
|
1095.0000 -115.36706 -113.13507 2.23199 1.75552 -113.16228 362.37383
|
|
1100.0000 -114.71058 -112.39523 2.31535 1.77274 -112.94119 376.35352
|
|
1105.0000 -114.20157 -111.82197 2.37959 1.85609 -111.87112 465.78383
|
|
1110.0000 -114.56770 -111.83798 2.72972 1.86767 -111.72244 464.82424
|
|
1115.0000 -114.65716 -111.98498 2.67218 1.86468 -111.76076 468.42933
|
|
1120.0000 -115.07676 -112.32047 2.75628 1.84741 -111.98249 443.91499
|
|
1125.0000 -114.67595 -112.21640 2.45955 1.81621 -112.38308 413.32088
|
|
1130.0000 -115.37280 -112.78191 2.59090 1.81105 -112.44931 411.90564
|
|
1135.0000 -115.20207 -112.19506 3.00700 1.80553 -112.52017 409.01435
|
|
1140.0000 -114.01701 -111.07139 2.94562 1.87029 -111.68872 458.78224
|
|
1145.0000 -115.09449 -112.09617 2.99832 1.87435 -111.63660 480.50024
|
|
1150.0000 -114.67487 -111.73648 2.93840 1.84059 -112.07014 445.98200
|
|
1155.0000 -114.17620 -111.54533 2.63088 1.86847 -111.71218 461.56616
|
|
1160.0000 -114.40088 -111.84393 2.55695 1.87239 -111.66179 451.82087
|
|
1165.0000 -114.52368 -112.53256 1.99112 1.82723 -112.24160 401.80075
|
|
1170.0000 -114.59628 -111.50866 3.08762 1.82136 -112.31695 402.63990
|
|
1175.0000 -114.00960 -111.16800 2.84160 1.89406 -111.38362 466.31399
|
|
1180.0000 -114.08943 -111.21057 2.87886 1.91299 -111.14064 438.04414
|
|
1185.0000 -113.71728 -110.99523 2.72205 1.88361 -111.51778 437.51230
|
|
1190.0000 -114.47178 -112.11801 2.35377 1.87153 -111.67290 437.81184
|
|
1195.0000 -114.59568 -112.05292 2.54276 1.84403 -112.02587 428.97481
|
|
1200.0000 -114.65961 -112.45278 2.20683 1.81855 -112.35301 396.08791
|
|
1205.0000 -114.49140 -111.90716 2.58424 1.84879 -111.96480 420.34313
|
|
1210.0000 -114.35117 -112.07527 2.27591 1.83631 -112.12504 410.48705
|
|
1215.0000 -115.05773 -112.45664 2.60110 1.84810 -111.97372 425.11086
|
|
1220.0000 -114.47728 -111.64689 2.83038 1.82120 -112.31905 394.96785
|
|
1225.0000 -113.83185 -111.42760 2.40426 1.88705 -111.47358 459.34855
|
|
1230.0000 -114.12875 -110.60857 3.52018 1.92316 -111.00998 467.99188
|
|
1235.0000 -114.24161 -110.74656 3.49505 1.93987 -110.79554 510.68967
|
|
1240.0000 -114.58569 -111.58798 2.99771 1.89635 -111.35415 452.26923
|
|
1245.0000 -114.74082 -112.25871 2.48211 1.85512 -111.88357 419.60396
|
|
1250.0000 -114.89673 -112.36647 2.53026 1.81744 -112.36734 379.32795
|
|
MELTING PROCESS: loop number 6 T-loop= 446.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 446.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.37916 -1.84734 0.46357
|
|
force_rgl> df(natom) -2.95678 1.36790 1.53554
|
|
1255.0000 -114.34002 -111.39622 2.94380 1.85965 -111.82544 426.25515
|
|
1260.0000 -114.21616 -111.65816 2.55800 1.90281 -111.27123 474.71816
|
|
1265.0000 -114.72907 -112.13446 2.59461 1.86582 -111.74612 435.05460
|
|
1270.0000 -114.82706 -111.71034 3.11672 1.87700 -111.60264 466.03496
|
|
1275.0000 -114.21698 -111.50907 2.70792 1.87269 -111.65797 463.29588
|
|
1280.0000 -115.07927 -112.46987 2.60940 1.84811 -111.97349 422.65698
|
|
1285.0000 -113.90017 -111.16616 2.73402 1.85995 -111.82153 456.47544
|
|
1290.0000 -113.79060 -110.19936 3.59123 1.94464 -110.73427 529.92362
|
|
1295.0000 -114.17348 -110.89540 3.27809 1.97653 -110.32490 537.85278
|
|
1300.0000 -114.56157 -112.22939 2.33218 1.89287 -111.39887 474.56882
|
|
1305.0000 -114.87722 -112.39180 2.48542 1.81853 -112.35335 419.03357
|
|
1310.0000 -114.66490 -111.96072 2.70418 1.82422 -112.28018 411.33594
|
|
1315.0000 -114.58543 -112.15502 2.43041 1.84169 -112.05589 425.83683
|
|
1320.0000 -114.61223 -112.44337 2.16887 1.82058 -112.32701 407.62526
|
|
1325.0000 -115.31650 -112.41125 2.90525 1.78814 -112.74342 381.14310
|
|
1330.0000 -114.72138 -112.23397 2.48741 1.84075 -112.06807 434.16839
|
|
1335.0000 -114.88108 -112.32947 2.55160 1.81635 -112.38132 415.45899
|
|
1340.0000 -115.01127 -112.61561 2.39566 1.81901 -112.34713 416.87869
|
|
1345.0000 -114.44928 -112.04930 2.39998 1.81704 -112.37247 410.33636
|
|
1350.0000 -114.54061 -112.15040 2.39021 1.84858 -111.96756 441.88565
|
|
1355.0000 -114.79425 -111.96297 2.83128 1.82925 -112.21563 418.47309
|
|
1360.0000 -113.71173 -111.17726 2.53447 1.86570 -111.74771 456.01395
|
|
1365.0000 -114.69871 -111.93015 2.76856 1.85964 -111.82555 452.40863
|
|
1370.0000 -114.14317 -111.20313 2.94004 1.89677 -111.34882 485.37722
|
|
1375.0000 -113.57363 -111.19104 2.38259 1.88713 -111.47259 430.05897
|
|
1380.0000 -114.26383 -111.72184 2.54198 1.91089 -111.16759 478.79747
|
|
1385.0000 -114.49265 -112.24664 2.24601 1.83014 -112.20422 419.96933
|
|
1390.0000 -114.79189 -112.25454 2.53735 1.82089 -112.32301 411.95809
|
|
1395.0000 -114.41965 -111.35163 3.06801 1.85047 -111.94320 445.19595
|
|
1400.0000 -114.48678 -111.78332 2.70346 1.88994 -111.43645 476.28257
|
|
1405.0000 -114.21336 -111.61366 2.59970 1.88619 -111.48465 461.04611
|
|
1410.0000 -114.37369 -110.95532 3.41837 1.89422 -111.38153 457.05238
|
|
1415.0000 -114.08077 -110.35752 3.72324 1.96020 -110.53445 510.52641
|
|
1420.0000 -114.01898 -111.04019 2.97879 1.92708 -110.95968 482.91234
|
|
1425.0000 -113.43780 -110.79924 2.63856 1.91748 -111.08291 442.65754
|
|
1430.0000 -113.82405 -110.71405 3.11000 1.96225 -110.50823 501.10712
|
|
1435.0000 -113.09594 -110.75232 2.34361 1.91525 -111.11161 467.28669
|
|
1440.0000 -113.24546 -110.53114 2.71432 1.94411 -110.74108 492.48502
|
|
1445.0000 -113.55844 -110.54584 3.01260 1.96116 -110.52214 482.73609
|
|
1450.0000 -113.51945 -111.04038 2.47907 1.92522 -110.98356 450.58675
|
|
1455.0000 -113.91858 -111.53321 2.38536 1.90214 -111.27982 424.17306
|
|
1460.0000 -113.68294 -110.63635 3.04659 1.89026 -111.43236 407.47393
|
|
1465.0000 -113.98831 -111.12224 2.86606 1.92496 -110.98692 463.86839
|
|
1470.0000 -113.01433 -110.23262 2.78171 1.95266 -110.63135 490.14726
|
|
1475.0000 -113.73667 -110.92675 2.80992 1.96741 -110.44194 514.74096
|
|
1480.0000 -114.56806 -111.87182 2.69624 1.89766 -111.33741 480.06129
|
|
1485.0000 -114.19982 -111.23216 2.96765 1.87505 -111.62765 463.35735
|
|
1490.0000 -114.41275 -111.51084 2.90192 1.85786 -111.84836 452.22007
|
|
1495.0000 -113.83184 -111.64504 2.18679 1.88962 -111.44064 479.90976
|
|
1500.0000 -114.62586 -111.70756 2.91829 1.84250 -112.04552 429.44382
|
|
MELTING PROCESS: loop number 7 T-loop= 471.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 471.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.29380 -0.69655 -1.14564
|
|
force_rgl> df(natom) -0.12455 -1.23097 0.47751
|
|
1505.0000 -114.50667 -112.17685 2.32982 1.87347 -111.64790 471.01064
|
|
1510.0000 -114.13103 -111.65593 2.47509 1.86172 -111.79875 455.21321
|
|
1515.0000 -113.89977 -111.39822 2.50155 1.88037 -111.55933 463.88990
|
|
1520.0000 -114.41293 -111.94338 2.46955 1.86299 -111.78245 451.69430
|
|
1525.0000 -114.37842 -111.59219 2.78623 1.86760 -111.72330 457.05453
|
|
1530.0000 -114.49885 -111.88477 2.61408 1.87354 -111.64704 440.70145
|
|
1535.0000 -114.22208 -111.88129 2.34080 1.84920 -111.95955 409.92311
|
|
1540.0000 -114.12375 -111.47184 2.65190 1.88935 -111.44411 414.23582
|
|
1545.0000 -113.82273 -110.72743 3.09529 1.92063 -111.04254 465.09897
|
|
1550.0000 -113.65808 -111.14135 2.51673 1.95693 -110.57645 510.18464
|
|
1555.0000 -113.30355 -110.70627 2.59728 1.97689 -110.32016 526.65801
|
|
1560.0000 -113.43427 -110.39761 3.03666 1.94528 -110.72610 493.33642
|
|
1565.0000 -112.56581 -110.11073 2.45508 1.98559 -110.20850 536.14495
|
|
1570.0000 -113.77200 -110.84377 2.92824 1.97480 -110.34706 522.75521
|
|
1575.0000 -113.39887 -111.15365 2.24522 1.90283 -111.27104 457.95731
|
|
1580.0000 -113.12425 -110.35542 2.76883 1.94545 -110.72389 474.70895
|
|
1585.0000 -113.92025 -110.92261 2.99764 1.95481 -110.60372 487.93506
|
|
1590.0000 -114.19607 -111.18972 3.00635 1.96034 -110.53272 510.17332
|
|
1595.0000 -113.63019 -111.06116 2.56903 1.90751 -111.21097 455.56214
|
|
1600.0000 -113.81239 -110.72395 3.08844 1.90650 -111.22393 452.12100
|
|
1605.0000 -114.11634 -110.92855 3.18779 1.96335 -110.49400 504.70125
|
|
1610.0000 -114.30698 -111.66203 2.64494 1.94811 -110.68972 486.56561
|
|
1615.0000 -114.27861 -111.76594 2.51266 1.88429 -111.50910 420.35451
|
|
1620.0000 -114.13035 -111.63486 2.49549 1.86559 -111.74906 410.02089
|
|
1625.0000 -114.09812 -111.09236 3.00576 1.91518 -111.11242 458.24666
|
|
1630.0000 -113.67980 -111.16629 2.51351 1.93412 -110.86927 483.55274
|
|
1635.0000 -114.03735 -110.92108 3.11627 1.96007 -110.53618 497.13366
|
|
1640.0000 -113.59765 -110.73595 2.86170 1.93587 -110.84684 479.48326
|
|
1645.0000 -114.12832 -111.15936 2.96896 1.93575 -110.84836 508.81936
|
|
1650.0000 -114.15052 -110.94687 3.20365 1.95089 -110.65401 516.58892
|
|
1655.0000 -114.42978 -111.75237 2.67740 1.88141 -111.54603 453.82934
|
|
1660.0000 -114.15498 -111.17426 2.98072 1.88739 -111.46920 462.87454
|
|
1665.0000 -114.47880 -111.64387 2.83493 1.92876 -110.93819 504.83542
|
|
1670.0000 -113.75606 -111.20070 2.55537 1.89700 -111.34590 461.57440
|
|
1675.0000 -113.61916 -110.63298 2.98618 1.92388 -111.00082 479.03202
|
|
1680.0000 -113.43374 -110.75478 2.67896 1.93572 -110.84882 511.23557
|
|
1685.0000 -114.46356 -111.74852 2.71504 1.89008 -111.43474 466.34348
|
|
1690.0000 -115.03640 -112.43762 2.59879 1.83883 -112.09272 420.14272
|
|
1695.0000 -114.20426 -111.81807 2.38618 1.82814 -112.22991 409.78991
|
|
1700.0000 -114.51943 -112.15190 2.36752 1.86083 -111.81027 436.17514
|
|
1705.0000 -114.55005 -111.86575 2.68430 1.85834 -111.84216 438.06918
|
|
1710.0000 -113.28492 -110.89921 2.38571 1.87861 -111.58201 461.46049
|
|
1715.0000 -114.29467 -111.13633 3.15834 1.91813 -111.07455 488.44387
|
|
1720.0000 -114.67869 -112.06623 2.61246 1.86109 -111.80690 426.85852
|
|
1725.0000 -114.94594 -112.73690 2.20904 1.83216 -112.17829 415.37444
|
|
1730.0000 -114.70875 -112.54750 2.16125 1.80899 -112.47583 392.32992
|
|
1735.0000 -114.83362 -112.51975 2.31388 1.82100 -112.32160 392.49532
|
|
1740.0000 -114.51744 -111.97648 2.54096 1.84788 -111.97646 406.97814
|
|
1745.0000 -114.45651 -111.77925 2.67726 1.86564 -111.74843 439.54239
|
|
1750.0000 -115.26481 -112.44344 2.82137 1.87634 -111.61112 437.06364
|
|
MELTING PROCESS: loop number 8 T-loop= 496.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 496.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.26300 -1.14265 0.34541
|
|
force_rgl> df(natom) -0.76304 -0.70194 1.09621
|
|
1755.0000 -114.28951 -111.88972 2.39979 1.88412 -111.51121 479.76218
|
|
1760.0000 -113.22970 -110.29529 2.93441 1.92115 -111.03578 481.73089
|
|
1765.0000 -113.79572 -110.71016 3.08556 1.95121 -110.64996 550.94563
|
|
1770.0000 -112.80701 -110.24909 2.55792 1.94315 -110.75344 535.03768
|
|
1775.0000 -113.93135 -110.98882 2.94254 1.96600 -110.46000 538.79181
|
|
1780.0000 -114.03689 -110.86181 3.17508 1.90264 -111.27352 490.92697
|
|
1785.0000 -114.87941 -111.41374 3.46567 1.89915 -111.31823 492.04043
|
|
1790.0000 -115.13144 -111.81812 3.31332 1.87353 -111.64724 478.33835
|
|
1795.0000 -114.48828 -111.65164 2.83663 1.87064 -111.68423 467.17877
|
|
1800.0000 -114.49560 -111.92229 2.57331 1.89057 -111.42839 493.64340
|
|
1805.0000 -114.45903 -111.03232 3.42671 1.89432 -111.38028 494.37295
|
|
1810.0000 -114.46053 -112.11461 2.34592 1.86964 -111.69708 461.26478
|
|
1815.0000 -114.24723 -112.39613 1.85110 1.83371 -112.15841 436.96093
|
|
1820.0000 -114.23339 -111.59159 2.64181 1.84362 -112.03118 442.06760
|
|
1825.0000 -114.28782 -111.86367 2.42415 1.86338 -111.77755 449.90685
|
|
1830.0000 -114.32610 -111.25155 3.07455 1.87255 -111.65982 466.13027
|
|
1835.0000 -114.32250 -111.34578 2.97672 1.92714 -110.95889 502.59094
|
|
1840.0000 -114.19713 -111.41277 2.78436 1.91483 -111.11697 504.49692
|
|
1845.0000 -114.17998 -111.54491 2.63508 1.86604 -111.74328 463.96465
|
|
1850.0000 -114.19672 -110.51871 3.67801 1.91395 -111.12829 502.66357
|
|
1855.0000 -114.19720 -111.35601 2.84119 1.91684 -111.09113 509.78961
|
|
1860.0000 -114.91965 -112.06161 2.85804 1.85347 -111.90477 457.33174
|
|
1865.0000 -114.52983 -111.96751 2.56232 1.82936 -112.21419 427.08012
|
|
1870.0000 -114.11807 -110.99248 3.12559 1.87605 -111.61490 467.31078
|
|
1875.0000 -114.11489 -110.73816 3.37672 1.95780 -110.56533 550.22542
|
|
1880.0000 -113.38819 -110.16695 3.22125 1.94590 -110.71807 524.94604
|
|
1885.0000 -112.70402 -109.12887 3.57515 2.03493 -109.57505 561.88308
|
|
1890.0000 -112.44627 -109.48189 2.96438 2.02674 -109.68023 537.87566
|
|
1895.0000 -112.98298 -109.11514 3.86783 2.05014 -109.37982 593.41463
|
|
1900.0000 -113.34422 -109.71724 3.62698 2.00107 -110.00985 521.51994
|
|
1905.0000 -113.13972 -110.18294 2.95678 1.97510 -110.34326 504.60140
|
|
1910.0000 -112.49235 -108.92333 3.56902 2.03422 -109.58423 560.02821
|
|
1915.0000 -112.76922 -109.82956 2.93966 2.00524 -109.95627 506.94725
|
|
1920.0000 -113.06756 -110.38749 2.68008 2.00068 -110.01476 516.60700
|
|
1925.0000 -113.19442 -110.38052 2.81390 2.00600 -109.94649 523.72646
|
|
1930.0000 -113.39561 -110.38772 3.00789 1.95704 -110.57513 482.73581
|
|
1935.0000 -113.35835 -109.98829 3.37006 2.00253 -109.99099 516.91038
|
|
1940.0000 -113.66272 -110.38002 3.28270 1.98176 -110.25776 526.68883
|
|
1945.0000 -114.06687 -111.11201 2.95486 1.94443 -110.73696 497.27775
|
|
1950.0000 -113.69124 -111.42725 2.26400 1.88624 -111.48396 440.68036
|
|
1955.0000 -112.89040 -109.40007 3.49032 1.97208 -110.38198 501.14893
|
|
1960.0000 -113.74501 -109.72349 4.02152 2.03973 -109.51343 577.98521
|
|
1965.0000 -112.67649 -109.70615 2.97034 2.00662 -109.93855 537.57672
|
|
1970.0000 -113.34325 -110.57593 2.76732 1.98816 -110.17558 524.48236
|
|
1975.0000 -113.57569 -111.10636 2.46934 1.93721 -110.82961 464.72487
|
|
1980.0000 -113.63228 -110.97614 2.65614 1.92690 -110.96197 471.59450
|
|
1985.0000 -114.42546 -111.59286 2.83259 1.89428 -111.38085 433.78512
|
|
1990.0000 -114.70284 -112.21679 2.48605 1.86740 -111.72593 429.61601
|
|
1995.0000 -113.69869 -111.20486 2.49382 1.86097 -111.80841 401.03895
|
|
2000.0000 -113.52392 -110.73513 2.78878 1.95615 -110.58647 487.99491
|
|
MELTING PROCESS: loop number 9 T-loop= 521.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 521.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.35794 2.52259 -0.13882
|
|
force_rgl> df(natom) 1.94907 1.17613 2.43871
|
|
2005.0000 -113.70478 -110.98910 2.71568 1.96016 -110.53496 491.06888
|
|
2010.0000 -113.47225 -109.89024 3.58201 1.98995 -110.15261 537.73644
|
|
2015.0000 -113.11474 -110.92129 2.19345 1.94945 -110.67251 499.75399
|
|
2020.0000 -113.94163 -110.86826 3.07337 1.93892 -110.80764 476.62186
|
|
2025.0000 -113.66665 -110.98750 2.67915 1.92890 -110.93630 462.38629
|
|
2030.0000 -114.02667 -111.06348 2.96319 1.90764 -111.20922 478.59295
|
|
2035.0000 -114.00494 -111.18991 2.81503 1.90489 -111.24460 462.55655
|
|
2040.0000 -113.11274 -110.40567 2.70708 1.94341 -110.75000 502.92447
|
|
2045.0000 -113.40033 -110.74267 2.65766 1.95972 -110.54068 482.52127
|
|
2050.0000 -113.20751 -110.39991 2.80760 1.94487 -110.73126 459.26929
|
|
2055.0000 -112.80374 -109.29932 3.50442 2.02263 -109.73303 562.98510
|
|
2060.0000 -113.24502 -110.15677 3.08824 1.99453 -110.09377 514.22985
|
|
2065.0000 -113.37863 -109.59990 3.77874 2.00142 -110.00535 531.18869
|
|
2070.0000 -112.58288 -109.62322 2.95967 2.04326 -109.46814 556.60236
|
|
2075.0000 -113.53106 -109.90886 3.62220 2.01829 -109.78869 542.98312
|
|
2080.0000 -113.51298 -110.30903 3.20396 1.99956 -110.02913 556.38594
|
|
2085.0000 -113.45047 -110.79710 2.65337 1.95642 -110.58304 514.99469
|
|
2090.0000 -113.57821 -110.88319 2.69502 1.96554 -110.46599 493.43414
|
|
2095.0000 -114.07421 -111.29301 2.78120 1.92728 -110.95714 471.03858
|
|
2100.0000 -113.88059 -111.44514 2.43545 1.91223 -111.15028 493.04250
|
|
2105.0000 -114.04113 -110.60206 3.43907 1.92158 -111.03034 497.23707
|
|
2110.0000 -114.13006 -111.45748 2.67258 1.92934 -110.93072 492.11674
|
|
2115.0000 -113.72851 -110.89864 2.82988 1.92966 -110.92659 486.94261
|
|
2120.0000 -112.57364 -109.83684 2.73680 1.99414 -110.09873 521.57809
|
|
2125.0000 -113.28841 -110.28738 3.00102 2.00912 -109.90649 578.88822
|
|
2130.0000 -114.38895 -111.26600 3.12294 1.94765 -110.69558 530.95639
|
|
2135.0000 -113.66838 -110.36427 3.30411 1.95405 -110.61343 528.01084
|
|
2140.0000 -114.06536 -111.42761 2.63775 1.89551 -111.36504 439.42811
|
|
2145.0000 -113.45328 -110.53489 2.91839 1.95225 -110.63650 483.08559
|
|
2150.0000 -113.71806 -109.91542 3.80264 2.03173 -109.61619 560.34437
|
|
2155.0000 -112.88360 -110.30475 2.57885 1.98608 -110.20218 511.34646
|
|
2160.0000 -113.15077 -110.38400 2.76677 1.97346 -110.36432 479.45875
|
|
2165.0000 -112.89761 -109.88844 3.00917 1.99494 -110.08854 508.98649
|
|
2170.0000 -113.39705 -110.13168 3.26538 2.01245 -109.86375 521.12904
|
|
2175.0000 -113.76842 -109.89221 3.87621 2.00494 -109.96009 525.31847
|
|
2180.0000 -112.89501 -110.50060 2.39441 1.95685 -110.57753 480.28820
|
|
2185.0000 -113.12007 -110.04005 3.08002 1.96491 -110.47398 486.67927
|
|
2190.0000 -112.98221 -109.70317 3.27905 2.03051 -109.63183 531.65529
|
|
2195.0000 -113.00856 -110.16939 2.83917 2.00246 -109.99195 518.96317
|
|
2200.0000 -113.12081 -110.38253 2.73828 1.98935 -110.16031 520.30483
|
|
2205.0000 -112.62272 -109.49767 3.12505 2.01777 -109.79540 523.46497
|
|
2210.0000 -113.25129 -110.58586 2.66543 1.96872 -110.42508 499.28469
|
|
2215.0000 -113.51930 -110.37619 3.14311 1.95611 -110.58704 489.60295
|
|
2220.0000 -113.50858 -109.91548 3.59310 1.95833 -110.55856 499.26233
|
|
2225.0000 -112.64867 -109.78889 2.85978 2.01264 -109.86120 530.78256
|
|
2230.0000 -112.63633 -108.63648 3.99985 2.02499 -109.70276 551.15307
|
|
2235.0000 -112.96722 -108.90007 4.06715 2.07535 -109.05612 595.70252
|
|
2240.0000 -113.03879 -109.97984 3.05895 2.06371 -109.20562 586.37652
|
|
2245.0000 -112.58020 -109.03492 3.54528 2.04344 -109.46589 562.43613
|
|
2250.0000 -112.37534 -109.43519 2.94015 2.04527 -109.44241 529.95597
|
|
MELTING PROCESS: loop number 10 T-loop= 546.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 546.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.23778 -1.41622 1.43087
|
|
force_rgl> df(natom) 1.38975 0.14764 0.21611
|
|
2255.0000 -112.94149 -109.99177 2.94972 2.07391 -109.07464 574.83114
|
|
2260.0000 -113.02249 -109.62129 3.40120 2.01367 -109.84805 537.26842
|
|
2265.0000 -112.32906 -109.23264 3.09643 2.05566 -109.30898 555.49672
|
|
2270.0000 -112.91227 -110.11639 2.79588 2.03361 -109.59208 526.04583
|
|
2275.0000 -113.25579 -110.20550 3.05029 1.97242 -110.37758 488.10261
|
|
2280.0000 -112.95805 -109.64976 3.30829 2.01445 -109.83804 538.50030
|
|
2285.0000 -113.52048 -110.27801 3.24247 2.01921 -109.77690 523.74569
|
|
2290.0000 -112.99720 -110.02561 2.97160 1.97805 -110.30540 494.21942
|
|
2295.0000 -112.43113 -109.63299 2.79814 2.02274 -109.73165 516.37881
|
|
2300.0000 -112.75201 -109.33319 3.41882 2.05532 -109.31333 548.64816
|
|
2305.0000 -112.87468 -109.96308 2.91160 2.01256 -109.86224 500.45574
|
|
2310.0000 -112.91067 -110.02194 2.88873 1.97783 -110.30820 480.87929
|
|
2315.0000 -112.84150 -109.85745 2.98405 2.00632 -109.94236 538.11934
|
|
2320.0000 -112.97506 -109.93059 3.04446 2.01516 -109.82891 523.25978
|
|
2325.0000 -112.48930 -108.88987 3.59942 2.06868 -109.14183 559.19493
|
|
2330.0000 -113.14425 -109.57231 3.57194 2.05362 -109.33511 570.30722
|
|
2335.0000 -113.77772 -110.83620 2.94152 1.98177 -110.25759 537.47522
|
|
2340.0000 -113.23138 -110.31377 2.91760 1.91464 -111.11941 458.96311
|
|
2345.0000 -112.78081 -110.25000 2.53080 2.00088 -110.01228 555.45491
|
|
2350.0000 -113.29604 -109.65011 3.64593 1.99287 -110.11503 526.17060
|
|
2355.0000 -113.58493 -110.03861 3.54632 1.98744 -110.18473 501.19391
|
|
2360.0000 -113.16733 -110.08334 3.08400 1.98005 -110.27966 492.65453
|
|
2365.0000 -113.80816 -110.74440 3.06376 1.98000 -110.28026 509.11844
|
|
2370.0000 -112.55301 -109.55629 2.99672 1.97282 -110.37247 481.36770
|
|
2375.0000 -113.37684 -109.18442 4.19242 2.05171 -109.35970 560.96585
|
|
2380.0000 -113.91411 -111.09279 2.82132 1.99896 -110.03691 534.80918
|
|
2385.0000 -113.17947 -110.11960 3.05986 1.93827 -110.81602 479.08658
|
|
2390.0000 -113.03863 -110.28850 2.75013 1.98386 -110.23074 517.49534
|
|
2395.0000 -113.27031 -110.19973 3.07058 1.99403 -110.10021 512.41292
|
|
2400.0000 -113.72081 -110.61063 3.11019 1.94376 -110.74560 492.28289
|
|
2405.0000 -112.71393 -110.06055 2.65338 2.00381 -109.97456 533.70664
|
|
2410.0000 -113.70261 -110.50475 3.19786 1.97141 -110.39054 513.30759
|
|
2415.0000 -114.11480 -110.80170 3.31310 1.96711 -110.44579 510.82574
|
|
2420.0000 -113.67292 -110.88409 2.78884 1.92267 -111.01637 460.96169
|
|
2425.0000 -113.04968 -109.57673 3.47295 2.01421 -109.84110 542.39769
|
|
2430.0000 -113.42659 -110.00805 3.41854 2.01101 -109.88220 524.92758
|
|
2435.0000 -112.34490 -109.22844 3.11647 2.00722 -109.93079 522.91079
|
|
2440.0000 -112.85116 -109.37577 3.47540 2.02446 -109.70955 541.36179
|
|
2445.0000 -112.81222 -109.15169 3.66053 2.06349 -109.20842 611.58034
|
|
2450.0000 -112.95753 -109.55132 3.40621 2.04407 -109.45773 554.17911
|
|
2455.0000 -112.38232 -109.43192 2.95040 2.03324 -109.59683 560.80568
|
|
2460.0000 -112.10107 -109.24752 2.85355 2.06618 -109.17392 565.60118
|
|
2465.0000 -112.92895 -109.60088 3.32807 2.06220 -109.22496 589.40187
|
|
2470.0000 -112.87727 -109.79657 3.08070 2.01479 -109.83370 532.74226
|
|
2475.0000 -112.10902 -108.94165 3.16736 2.04307 -109.47063 547.19595
|
|
2480.0000 -112.29914 -108.99479 3.30435 2.04120 -109.49466 544.01910
|
|
2485.0000 -113.04195 -109.43988 3.60207 2.08220 -108.96826 588.83454
|
|
2490.0000 -112.77286 -109.02225 3.75061 2.09261 -108.83458 587.46614
|
|
2495.0000 -113.05653 -109.99538 3.06115 2.03725 -109.54527 542.14018
|
|
2500.0000 -112.72647 -110.11601 2.61046 1.98467 -110.22033 504.18921
|
|
MELTING PROCESS: loop number 11 T-loop= 571.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 571.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.95847 1.09096 -1.06767
|
|
force_rgl> df(natom) 2.67462 1.74964 -2.13637
|
|
2505.0000 -112.92868 -109.67580 3.25288 1.99613 -110.07328 542.05521
|
|
2510.0000 -112.95461 -109.25815 3.69646 2.07443 -109.06804 575.34736
|
|
2515.0000 -112.40018 -109.02155 3.37863 2.07557 -109.05337 571.90004
|
|
2520.0000 -112.45041 -109.52258 2.92783 2.04702 -109.41989 562.51109
|
|
2525.0000 -112.67106 -108.97875 3.69231 2.04991 -109.38275 579.65393
|
|
2530.0000 -112.13702 -108.36419 3.77283 2.06897 -109.13811 573.75143
|
|
2535.0000 -111.66593 -108.87458 2.79135 2.10943 -108.61859 623.00848
|
|
2540.0000 -113.12810 -109.55063 3.57746 2.07691 -109.03621 603.28202
|
|
2545.0000 -112.83434 -109.61095 3.22339 2.07783 -109.02435 588.47808
|
|
2550.0000 -112.63789 -109.20871 3.42918 2.05098 -109.36907 552.83082
|
|
2555.0000 -112.93117 -109.36014 3.57103 2.06253 -109.22073 585.85607
|
|
2560.0000 -112.69436 -109.56282 3.13154 2.02234 -109.73671 536.75923
|
|
2565.0000 -112.50567 -108.66531 3.84036 2.11322 -108.56995 594.03652
|
|
2570.0000 -111.81709 -108.55135 3.26574 2.08792 -108.89484 596.83014
|
|
2575.0000 -112.24010 -109.16185 3.07826 2.07726 -109.03167 564.21011
|
|
2580.0000 -112.60560 -110.18541 2.42019 2.01143 -109.87674 522.37069
|
|
2585.0000 -112.48536 -109.37646 3.10890 2.01180 -109.87208 502.77845
|
|
2590.0000 -112.81479 -109.51155 3.30325 2.08045 -108.99067 583.83718
|
|
2595.0000 -113.05323 -109.70537 3.34786 2.04184 -109.48633 560.83347
|
|
2600.0000 -113.45966 -109.85805 3.60161 2.01501 -109.83080 540.64157
|
|
2605.0000 -113.17965 -109.57639 3.60326 2.01261 -109.86171 546.11467
|
|
2610.0000 -112.50448 -110.09984 2.40464 2.02555 -109.69552 571.28319
|
|
2615.0000 -112.90593 -110.13186 2.77407 2.00440 -109.96700 527.83285
|
|
2620.0000 -112.96747 -109.51742 3.45005 2.01521 -109.82821 538.35735
|
|
2625.0000 -112.77118 -109.87934 2.89184 2.00958 -109.90051 516.62431
|
|
2630.0000 -113.55891 -110.45339 3.10552 2.02720 -109.67440 561.69472
|
|
2635.0000 -113.80522 -111.15067 2.65455 1.95834 -110.55837 493.89486
|
|
2640.0000 -112.30802 -109.22747 3.08056 1.99458 -110.09308 538.68998
|
|
2645.0000 -111.77853 -108.47276 3.30577 2.09170 -108.84627 608.29783
|
|
2650.0000 -112.28686 -108.94350 3.34336 2.05085 -109.37072 547.85379
|
|
2655.0000 -112.03818 -107.59097 4.44722 2.14105 -108.21267 647.24813
|
|
2660.0000 -111.53589 -107.96915 3.56674 2.16495 -107.90592 646.64196
|
|
2665.0000 -112.62479 -108.93182 3.69297 2.12810 -108.37895 638.65387
|
|
2670.0000 -112.50806 -108.55482 3.95324 2.10077 -108.72978 623.75758
|
|
2675.0000 -112.70567 -109.54920 3.15647 2.02584 -109.69184 568.60030
|
|
2680.0000 -113.39863 -110.60186 2.79677 1.98124 -110.26439 513.14292
|
|
2685.0000 -112.53399 -109.27549 3.25850 1.99759 -110.05449 527.32664
|
|
2690.0000 -113.38121 -110.74795 2.63326 2.00396 -109.97265 531.36361
|
|
2695.0000 -113.15176 -109.99077 3.16099 1.97443 -110.35182 505.43637
|
|
2700.0000 -113.24776 -110.08175 3.16602 1.98960 -110.15701 529.82297
|
|
2705.0000 -113.53533 -110.68453 2.85080 1.95748 -110.56948 489.82110
|
|
2710.0000 -113.44457 -110.24151 3.20306 1.95477 -110.60425 505.57037
|
|
2715.0000 -113.20892 -109.60754 3.60138 2.01139 -109.87728 542.29732
|
|
2720.0000 -112.29270 -109.01198 3.28072 2.06211 -109.22621 570.90891
|
|
2725.0000 -112.46966 -108.82237 3.64729 2.11157 -108.59116 646.98644
|
|
2730.0000 -112.84475 -109.88096 2.96379 2.04315 -109.46958 552.16268
|
|
2735.0000 -113.23434 -110.31214 2.92219 1.98726 -110.18708 505.75054
|
|
2740.0000 -113.31589 -110.27250 3.04340 1.97922 -110.29025 488.00061
|
|
2745.0000 -112.90323 -110.28082 2.62241 1.99388 -110.10212 500.29535
|
|
2750.0000 -112.48952 -109.63145 2.85807 2.03181 -109.61521 549.36409
|
|
MELTING PROCESS: loop number 12 T-loop= 596.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 596.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.60306 -0.74426 1.27799
|
|
force_rgl> df(natom) -0.73981 0.19456 -1.04441
|
|
2755.0000 -113.12436 -109.55406 3.57030 2.03819 -109.53325 547.64310
|
|
2760.0000 -112.31755 -108.70620 3.61135 2.09498 -108.80422 609.67116
|
|
2765.0000 -111.73558 -108.56759 3.16799 2.11650 -108.52790 609.41089
|
|
2770.0000 -112.20413 -108.22545 3.97868 2.13456 -108.29608 631.32271
|
|
2775.0000 -111.94451 -108.81820 3.12632 2.09303 -108.82914 607.95253
|
|
2780.0000 -112.80751 -109.06490 3.74261 2.06660 -109.16857 598.55886
|
|
2785.0000 -112.82534 -109.57906 3.24628 2.04083 -109.49932 623.57863
|
|
2790.0000 -112.85260 -109.02199 3.83062 2.03393 -109.58793 602.66792
|
|
2795.0000 -112.93613 -109.63492 3.30121 2.02056 -109.75958 588.53265
|
|
2800.0000 -113.53158 -109.96147 3.57012 2.02852 -109.65745 577.94059
|
|
2805.0000 -113.39806 -109.14561 4.25245 2.01808 -109.79142 561.69513
|
|
2810.0000 -112.55627 -108.91169 3.64458 2.08382 -108.94738 615.39758
|
|
2815.0000 -113.55854 -109.95054 3.60800 2.04009 -109.50890 552.60573
|
|
2820.0000 -112.73008 -110.27685 2.45323 2.03407 -109.58617 566.38631
|
|
2825.0000 -112.85031 -109.48233 3.36798 1.98849 -110.17132 532.12168
|
|
2830.0000 -112.66413 -109.81226 2.85187 2.07604 -109.04733 560.56878
|
|
2835.0000 -111.78790 -108.52430 3.26360 2.04666 -109.42454 564.11489
|
|
2840.0000 -112.23057 -109.18646 3.04411 2.11546 -108.54122 620.60252
|
|
2845.0000 -112.70639 -108.78141 3.92498 2.07101 -109.11192 582.66058
|
|
2850.0000 -113.03903 -109.21965 3.81938 2.06378 -109.20466 596.76885
|
|
2855.0000 -112.44496 -108.66698 3.77798 2.05727 -109.28831 568.19403
|
|
2860.0000 -113.14279 -108.59675 4.54605 2.11507 -108.54624 624.38149
|
|
2865.0000 -111.88516 -108.42481 3.46035 2.11474 -108.55046 629.83174
|
|
2870.0000 -112.66748 -108.70493 3.96255 2.06102 -109.24020 586.89527
|
|
2875.0000 -112.34369 -108.44824 3.89545 2.13981 -108.22865 652.42220
|
|
2880.0000 -112.31998 -108.07994 4.24004 2.07206 -109.09845 600.49570
|
|
2885.0000 -112.44902 -108.85833 3.59068 2.15069 -108.08894 651.30124
|
|
2890.0000 -113.04328 -109.10015 3.94313 2.07340 -109.08117 587.98157
|
|
2895.0000 -112.02951 -108.55194 3.47757 2.10794 -108.63783 596.40600
|
|
2900.0000 -112.01028 -108.93818 3.07210 2.09678 -108.78110 609.00398
|
|
2905.0000 -111.54250 -107.24479 4.29772 2.18245 -107.68125 677.85647
|
|
2910.0000 -111.26956 -107.81385 3.45571 2.13828 -108.24823 641.05787
|
|
2915.0000 -111.16191 -107.42924 3.73267 2.22055 -107.19205 701.19961
|
|
2920.0000 -112.21460 -108.91362 3.30098 2.16441 -107.91275 656.30899
|
|
2925.0000 -112.16579 -108.85812 3.30767 2.07730 -109.03112 606.57357
|
|
2930.0000 -113.03962 -109.18172 3.85789 2.07080 -109.11464 576.18947
|
|
2935.0000 -112.11588 -108.68983 3.42604 2.09004 -108.86764 603.80106
|
|
2940.0000 -112.67159 -109.41581 3.25578 2.05406 -109.32950 559.34392
|
|
2945.0000 -111.73119 -107.95072 3.78047 2.10154 -108.71990 604.23846
|
|
2950.0000 -112.80265 -108.67685 4.12580 2.10313 -108.69948 606.87414
|
|
2955.0000 -111.88917 -108.12654 3.76263 2.16351 -107.92435 682.40356
|
|
2960.0000 -112.34183 -108.89705 3.44478 2.11483 -108.54927 611.37498
|
|
2965.0000 -112.36904 -107.89637 4.47267 2.14381 -108.17730 633.53866
|
|
2970.0000 -112.31153 -108.45705 3.85448 2.14544 -108.15636 632.96117
|
|
2975.0000 -111.78035 -108.73596 3.04439 2.13273 -108.31952 620.70624
|
|
2980.0000 -111.77637 -108.67269 3.10368 2.11856 -108.50140 617.84520
|
|
2985.0000 -112.14389 -109.16460 2.97929 2.07768 -109.02623 597.87818
|
|
2990.0000 -112.45159 -108.68886 3.76274 2.11065 -108.60301 630.18539
|
|
2995.0000 -113.11829 -109.24279 3.87550 2.05166 -109.36026 583.79444
|
|
3000.0000 -112.42414 -108.28674 4.13740 2.07227 -109.09566 598.97396
|
|
MELTING PROCESS: loop number 13 T-loop= 621.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 621.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.53158 -0.27939 0.78890
|
|
force_rgl> df(natom) -2.19267 3.80493 3.35915
|
|
3005.0000 -113.10840 -109.16521 3.94319 2.10599 -108.66283 654.50151
|
|
3010.0000 -113.07788 -109.79366 3.28422 2.04748 -109.41399 612.16490
|
|
3015.0000 -112.89610 -109.49811 3.39799 2.05971 -109.25699 581.94607
|
|
3020.0000 -113.10109 -109.67888 3.42221 2.02150 -109.74749 557.83021
|
|
3025.0000 -112.03343 -109.32223 2.71121 2.02187 -109.74275 551.83649
|
|
3030.0000 -112.96723 -109.86541 3.10182 2.03218 -109.61041 553.63071
|
|
3035.0000 -112.31841 -109.11073 3.20768 2.01566 -109.82252 532.59443
|
|
3040.0000 -112.35826 -109.60202 2.75624 2.09620 -108.78850 592.30627
|
|
3045.0000 -112.69209 -109.23496 3.45713 2.05472 -109.32099 564.35894
|
|
3050.0000 -111.65071 -108.49464 3.15606 2.07420 -109.07092 598.10628
|
|
3055.0000 -111.50294 -106.82836 4.67458 2.19188 -107.56019 680.42291
|
|
3060.0000 -111.48371 -107.59604 3.88767 2.20720 -107.36342 681.50964
|
|
3065.0000 -111.92664 -108.83828 3.08836 2.15262 -108.06414 633.78913
|
|
3070.0000 -111.87745 -108.24317 3.63428 2.11679 -108.52418 629.90501
|
|
3075.0000 -111.60843 -107.45933 4.14910 2.14950 -108.10418 637.86633
|
|
3080.0000 -111.42830 -107.37010 4.05820 2.16524 -107.90212 626.55941
|
|
3085.0000 -111.65988 -107.28419 4.37569 2.20280 -107.41993 658.26494
|
|
3090.0000 -111.64694 -107.98566 3.66128 2.20660 -107.37121 674.66022
|
|
3095.0000 -110.88272 -107.28935 3.59337 2.15638 -108.01594 623.15112
|
|
3100.0000 -112.85145 -108.67906 4.17239 2.16884 -107.85589 656.44012
|
|
3105.0000 -112.53524 -109.06975 3.46549 2.10016 -108.73769 619.11011
|
|
3110.0000 -112.06592 -108.49015 3.57578 2.09047 -108.86210 596.34183
|
|
3115.0000 -112.51373 -108.59816 3.91557 2.10086 -108.72862 590.16210
|
|
3120.0000 -112.01046 -108.05701 3.95345 2.14150 -108.20698 655.04244
|
|
3125.0000 -112.48660 -108.37403 4.11257 2.14367 -108.17903 645.26391
|
|
3130.0000 -111.46849 -108.23978 3.22871 2.14854 -108.11657 643.88173
|
|
3135.0000 -112.14175 -108.51340 3.62835 2.12407 -108.43069 605.08549
|
|
3140.0000 -112.18172 -107.99433 4.18739 2.12620 -108.40340 621.66286
|
|
3145.0000 -111.23008 -107.93306 3.29701 2.17597 -107.76435 678.56638
|
|
3150.0000 -111.74877 -108.43189 3.31688 2.16375 -107.92123 676.07202
|
|
3155.0000 -112.16851 -107.71926 4.44925 2.12920 -108.36486 635.19040
|
|
3160.0000 -111.36055 -107.92207 3.43848 2.16289 -107.93232 651.74980
|
|
3165.0000 -112.03422 -108.92379 3.11043 2.09522 -108.80112 573.62644
|
|
3170.0000 -112.30361 -109.00897 3.29464 2.10176 -108.71718 622.58682
|
|
3175.0000 -113.04507 -109.14434 3.90073 2.09768 -108.76952 621.67810
|
|
3180.0000 -112.35263 -108.41346 3.93917 2.13762 -108.25671 655.27402
|
|
3185.0000 -112.39353 -108.97039 3.42314 2.08807 -108.89286 586.45527
|
|
3190.0000 -111.07935 -107.73618 3.34317 2.14287 -108.18938 642.11344
|
|
3195.0000 -111.18545 -106.89322 4.29223 2.21458 -107.26867 677.55363
|
|
3200.0000 -110.49085 -106.01819 4.47267 2.28392 -106.37851 733.92676
|
|
3205.0000 -111.87964 -108.86005 3.01959 2.21294 -107.28972 680.32404
|
|
3210.0000 -111.04139 -107.26130 3.78009 2.15589 -108.02223 611.78386
|
|
3215.0000 -111.11532 -107.19877 3.91654 2.18929 -107.59344 699.75342
|
|
3220.0000 -110.90737 -107.42297 3.48440 2.19398 -107.53322 679.44929
|
|
3225.0000 -111.48199 -107.39646 4.08553 2.19026 -107.58092 656.94371
|
|
3230.0000 -111.82567 -107.39156 4.43411 2.18841 -107.60470 641.33139
|
|
3235.0000 -112.45331 -108.56760 3.88570 2.12622 -108.40311 620.49580
|
|
3240.0000 -112.42597 -109.03429 3.39168 2.05110 -109.36753 595.45382
|
|
3245.0000 -112.49337 -108.34877 4.14460 2.08974 -108.87140 609.72749
|
|
3250.0000 -112.69622 -108.04527 4.65096 2.08411 -108.94368 577.77619
|
|
MELTING PROCESS: loop number 14 T-loop= 646.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 646.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.18116 0.38479 1.46384
|
|
force_rgl> df(natom) -2.61158 0.38230 1.56626
|
|
3255.0000 -111.86938 -107.69992 4.16946 2.17670 -107.75496 674.32185
|
|
3260.0000 -110.69114 -105.80416 4.88698 2.25481 -106.75227 725.58060
|
|
3265.0000 -111.14915 -106.71808 4.43107 2.28752 -106.33226 748.96974
|
|
3270.0000 -111.47699 -106.84797 4.62902 2.29662 -106.21546 748.18205
|
|
3275.0000 -111.12486 -107.25512 3.86974 2.21005 -107.32687 684.51054
|
|
3280.0000 -111.37881 -107.16341 4.21540 2.23548 -107.00041 728.91456
|
|
3285.0000 -112.09105 -108.11235 3.97871 2.15934 -107.97785 643.14583
|
|
3290.0000 -111.68434 -108.35465 3.32969 2.14947 -108.10467 622.71565
|
|
3295.0000 -111.92695 -107.95171 3.97525 2.16323 -107.92798 625.60946
|
|
3300.0000 -111.79520 -107.72139 4.07381 2.16144 -107.95096 632.97658
|
|
3305.0000 -111.07682 -107.37665 3.70017 2.21245 -107.29604 683.98603
|
|
3310.0000 -111.89776 -108.51880 3.37895 2.19912 -107.46714 680.53966
|
|
3315.0000 -112.19158 -108.69581 3.49577 2.13673 -108.26817 613.88242
|
|
3320.0000 -111.19344 -107.82414 3.36930 2.14839 -108.11851 609.42066
|
|
3325.0000 -111.15710 -105.79440 5.36270 2.24791 -106.84077 701.43943
|
|
3330.0000 -111.60446 -107.56276 4.04170 2.27586 -106.48194 750.45474
|
|
3335.0000 -112.18279 -109.14629 3.03650 2.08372 -108.94869 610.66963
|
|
3340.0000 -112.30486 -109.37437 2.93049 2.05403 -109.32989 566.46582
|
|
3345.0000 -111.13255 -107.48415 3.64840 2.10267 -108.70549 609.73205
|
|
3350.0000 -110.73991 -107.19590 3.54400 2.15831 -107.99108 645.21514
|
|
3355.0000 -111.78985 -107.80129 3.98856 2.21354 -107.28205 675.68549
|
|
3360.0000 -113.01229 -108.46474 4.54755 2.15320 -108.05667 655.25864
|
|
3365.0000 -112.22709 -108.54767 3.67942 2.13561 -108.28253 633.65998
|
|
3370.0000 -111.73061 -107.47638 4.25423 2.10457 -108.68104 618.52835
|
|
3375.0000 -111.60086 -108.60059 3.00027 2.15360 -108.05163 644.06722
|
|
3380.0000 -112.29789 -108.09250 4.20539 2.12881 -108.36987 617.54345
|
|
3385.0000 -111.91575 -108.51443 3.40132 2.14865 -108.11510 649.42418
|
|
3390.0000 -112.41180 -108.52146 3.89034 2.14210 -108.19917 635.34352
|
|
3395.0000 -112.00918 -108.59138 3.41780 2.14040 -108.22109 627.88498
|
|
3400.0000 -111.80543 -107.95097 3.85446 2.07055 -109.11776 565.03009
|
|
3405.0000 -111.21193 -107.38321 3.82872 2.16771 -107.87044 670.60036
|
|
3410.0000 -111.74262 -108.13800 3.60462 2.18283 -107.67635 687.85912
|
|
3415.0000 -112.40635 -108.67601 3.73034 2.11379 -108.56267 609.93909
|
|
3420.0000 -111.90790 -108.73775 3.17015 2.12990 -108.35582 640.52941
|
|
3425.0000 -112.73944 -108.50430 4.23514 2.11146 -108.59259 614.61125
|
|
3430.0000 -111.87978 -108.17276 3.70702 2.14347 -108.18160 659.03802
|
|
3435.0000 -111.70546 -107.51142 4.19404 2.15681 -108.01036 650.50077
|
|
3440.0000 -111.98709 -108.75148 3.23561 2.14753 -108.12954 667.63407
|
|
3445.0000 -112.89728 -109.51482 3.38246 2.07247 -109.09320 583.16666
|
|
3450.0000 -112.35724 -108.26766 4.08958 2.08454 -108.93818 591.30561
|
|
3455.0000 -111.45969 -108.44591 3.01378 2.12533 -108.41448 621.49167
|
|
3460.0000 -112.09846 -108.68231 3.41614 2.12613 -108.40420 610.32000
|
|
3465.0000 -112.57088 -109.22741 3.34347 2.08852 -108.88714 599.32128
|
|
3470.0000 -111.37696 -107.18275 4.19422 2.21227 -107.29834 728.30354
|
|
3475.0000 -112.28456 -108.62461 3.65995 2.15745 -108.00221 654.33615
|
|
3480.0000 -111.95042 -107.96394 3.98648 2.13994 -108.22690 622.14022
|
|
3485.0000 -110.78008 -106.74953 4.03055 2.15573 -108.02419 635.50552
|
|
3490.0000 -111.13426 -106.26303 4.87123 2.28187 -106.40486 772.96781
|
|
3495.0000 -112.04318 -108.61873 3.42445 2.20899 -107.34047 713.72244
|
|
3500.0000 -111.87328 -108.48245 3.39082 2.11774 -108.51193 625.47879
|
|
MELTING PROCESS: loop number 15 T-loop= 671.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 671.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.00991 1.09649 1.28314
|
|
force_rgl> df(natom) 1.36654 1.08374 -0.20082
|
|
3505.0000 -111.70529 -107.10321 4.60207 2.18822 -107.60707 665.94150
|
|
3510.0000 -112.68377 -108.58192 4.10185 2.15156 -108.07781 643.80838
|
|
3515.0000 -111.88914 -108.22939 3.65975 2.15343 -108.05379 632.76224
|
|
3520.0000 -110.89864 -107.57944 3.31920 2.19748 -107.48829 679.50080
|
|
3525.0000 -110.87960 -106.89750 3.98210 2.21120 -107.31214 670.88724
|
|
3530.0000 -110.87190 -106.95077 3.92113 2.24058 -106.93495 739.34244
|
|
3535.0000 -111.27587 -107.72118 3.55470 2.25043 -106.80842 743.75291
|
|
3540.0000 -110.70555 -106.57123 4.13432 2.20576 -107.38188 662.67876
|
|
3545.0000 -111.65352 -107.78822 3.86531 2.17974 -107.71604 683.35869
|
|
3550.0000 -111.46256 -107.44951 4.01305 2.16258 -107.93629 672.08847
|
|
3555.0000 -112.06493 -108.08833 3.97660 2.20616 -107.37675 689.37320
|
|
3560.0000 -111.03779 -107.79740 3.24038 2.13694 -108.26548 622.03692
|
|
3565.0000 -111.99299 -107.74003 4.25296 2.16548 -107.89911 647.58456
|
|
3570.0000 -111.41279 -106.79068 4.62212 2.20929 -107.33657 666.06000
|
|
3575.0000 -111.52612 -107.20778 4.31834 2.23108 -107.05684 710.64903
|
|
3580.0000 -111.88326 -107.98504 3.89821 2.19008 -107.58324 692.46276
|
|
3585.0000 -112.11082 -108.47852 3.63231 2.15403 -108.04605 637.23094
|
|
3590.0000 -111.34968 -106.91804 4.43163 2.16600 -107.89236 638.40180
|
|
3595.0000 -111.59041 -107.83550 3.75491 2.16377 -107.92100 669.89750
|
|
3600.0000 -112.80063 -108.86705 3.93357 2.12337 -108.43973 632.51830
|
|
3605.0000 -112.28814 -107.89304 4.39510 2.12763 -108.38499 630.56622
|
|
3610.0000 -111.19387 -107.21148 3.98239 2.19109 -107.57028 666.41067
|
|
3615.0000 -112.15836 -107.69240 4.46596 2.18179 -107.68962 669.51763
|
|
3620.0000 -111.96466 -107.83565 4.12901 2.14409 -108.17369 645.48328
|
|
3625.0000 -112.62281 -107.87313 4.74969 2.17042 -107.83562 667.93086
|
|
3630.0000 -110.74289 -106.54498 4.19791 2.22601 -107.12203 723.10224
|
|
3635.0000 -111.59933 -107.60222 3.99711 2.19585 -107.50917 652.69364
|
|
3640.0000 -111.79476 -107.67458 4.12018 2.17077 -107.83112 661.51885
|
|
3645.0000 -112.20786 -108.66060 3.54726 2.16340 -107.92582 643.40903
|
|
3650.0000 -111.46807 -107.65659 3.81148 2.13383 -108.30539 612.06271
|
|
3655.0000 -111.27721 -106.60109 4.67612 2.24686 -106.85423 730.78034
|
|
3660.0000 -111.50364 -107.84849 3.65515 2.22849 -107.09011 699.43418
|
|
3665.0000 -110.82638 -107.22458 3.60180 2.19336 -107.54112 641.54337
|
|
3670.0000 -111.47972 -107.49556 3.98416 2.18985 -107.58618 688.65114
|
|
3675.0000 -111.11705 -107.14249 3.97455 2.22245 -107.16771 717.70596
|
|
3680.0000 -111.79889 -107.83775 3.96114 2.19299 -107.54589 652.17346
|
|
3685.0000 -110.99299 -107.18168 3.81130 2.21134 -107.31031 680.11055
|
|
3690.0000 -113.03910 -108.91079 4.12830 2.13296 -108.31660 615.63819
|
|
3695.0000 -111.31519 -108.07177 3.24342 2.12086 -108.47192 622.09551
|
|
3700.0000 -111.58354 -106.96940 4.61413 2.21291 -107.29010 670.34296
|
|
3705.0000 -110.96356 -107.42502 3.53854 2.20039 -107.45092 657.73066
|
|
3710.0000 -111.22808 -107.61382 3.61427 2.20516 -107.38964 640.35766
|
|
3715.0000 -111.74963 -107.83275 3.91689 2.18194 -107.68774 649.89487
|
|
3720.0000 -110.43115 -107.08108 3.35007 2.17917 -107.72333 662.61135
|
|
3725.0000 -110.82969 -107.40470 3.42499 2.21574 -107.25388 711.88108
|
|
3730.0000 -111.10137 -107.10390 3.99747 2.21863 -107.21666 691.68524
|
|
3735.0000 -111.51965 -107.96932 3.55033 2.18017 -107.71044 619.77251
|
|
3740.0000 -111.02526 -107.23284 3.79242 2.21568 -107.25454 679.95824
|
|
3745.0000 -110.49255 -106.39196 4.10059 2.24843 -106.83420 727.77761
|
|
3750.0000 -110.67467 -106.71330 3.96137 2.26280 -106.64967 712.84525
|
|
MELTING PROCESS: loop number 16 T-loop= 696.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 696.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.12158 -5.60865 -3.92649
|
|
force_rgl> df(natom) -3.12028 -1.18737 -1.64119
|
|
3755.0000 -111.43095 -107.77706 3.65389 2.22688 -107.11083 730.18416
|
|
3760.0000 -111.58506 -107.62146 3.96361 2.19801 -107.48144 687.81592
|
|
3765.0000 -111.22384 -107.20781 4.01603 2.21937 -107.20723 713.02971
|
|
3770.0000 -111.37440 -107.18465 4.18975 2.23274 -107.03560 712.86463
|
|
3775.0000 -112.16741 -108.76145 3.40596 2.15723 -108.00502 641.76687
|
|
3780.0000 -112.02941 -108.33042 3.69899 2.07975 -108.99975 566.70416
|
|
3785.0000 -110.89551 -107.01763 3.87788 2.18290 -107.67548 642.56061
|
|
3790.0000 -110.99164 -106.32441 4.66723 2.24928 -106.82328 742.50440
|
|
3795.0000 -110.95809 -107.04521 3.91288 2.24567 -106.86952 695.80892
|
|
3800.0000 -111.15238 -106.90277 4.24961 2.22371 -107.15146 689.98911
|
|
3805.0000 -109.85587 -105.50557 4.35030 2.28888 -106.31478 742.93054
|
|
3810.0000 -110.91163 -106.60291 4.30872 2.27736 -106.46277 714.30763
|
|
3815.0000 -110.57981 -106.13611 4.44370 2.28625 -106.34855 725.41219
|
|
3820.0000 -110.37628 -106.24850 4.12777 2.29090 -106.28892 726.71770
|
|
3825.0000 -111.75939 -106.83918 4.92022 2.28188 -106.40472 729.29079
|
|
3830.0000 -111.22752 -107.46696 3.76056 2.23095 -107.05856 695.81607
|
|
3835.0000 -110.44355 -106.73535 3.70821 2.20262 -107.42226 670.22250
|
|
3840.0000 -109.89546 -105.27085 4.62461 2.31794 -105.94176 806.06193
|
|
3845.0000 -110.03811 -105.86784 4.17027 2.32426 -105.86057 773.77919
|
|
3850.0000 -110.82836 -106.92480 3.90356 2.26753 -106.58893 693.98089
|
|
3855.0000 -111.98414 -108.81301 3.17112 2.16292 -107.93195 629.47371
|
|
3860.0000 -110.88389 -107.17638 3.70752 2.18650 -107.62925 658.02445
|
|
3865.0000 -111.39997 -107.44659 3.95338 2.23385 -107.02130 698.67723
|
|
3870.0000 -111.19458 -106.43041 4.76417 2.24756 -106.84531 737.74050
|
|
3875.0000 -110.77399 -106.35475 4.41924 2.24010 -106.94111 716.69119
|
|
3880.0000 -111.36875 -106.23730 5.13145 2.27464 -106.49769 721.38189
|
|
3885.0000 -111.31438 -106.58867 4.72571 2.27832 -106.45040 745.49361
|
|
3890.0000 -111.06631 -107.02279 4.04352 2.26494 -106.62217 750.90002
|
|
3895.0000 -112.29995 -108.01210 4.28785 2.19175 -107.56175 690.21485
|
|
3900.0000 -111.81010 -108.29361 3.51649 2.15884 -107.98436 623.72364
|
|
3905.0000 -111.96900 -108.19712 3.77187 2.17966 -107.71701 661.63959
|
|
3910.0000 -112.04676 -107.87782 4.16894 2.14077 -108.21627 645.29972
|
|
3915.0000 -111.39227 -106.30651 5.08577 2.26550 -106.61498 714.16547
|
|
3920.0000 -110.85751 -106.68900 4.16851 2.26968 -106.56137 731.27897
|
|
3925.0000 -110.77300 -107.22476 3.54825 2.20398 -107.40476 697.81672
|
|
3930.0000 -111.57360 -107.18032 4.39328 2.21605 -107.24986 692.60584
|
|
3935.0000 -112.65543 -108.74751 3.90792 2.20438 -107.39968 713.60844
|
|
3940.0000 -111.73429 -108.08576 3.64853 2.12772 -108.38385 621.35190
|
|
3945.0000 -112.28262 -108.11563 4.16699 2.13978 -108.22900 647.57718
|
|
3950.0000 -111.79748 -106.32697 5.47050 2.17745 -107.74535 656.35561
|
|
3955.0000 -111.48654 -107.18811 4.29842 2.29166 -106.27907 768.59771
|
|
3960.0000 -111.56439 -107.34336 4.22103 2.21891 -107.21308 718.42566
|
|
3965.0000 -111.90127 -108.14426 3.75701 2.18878 -107.59993 678.35186
|
|
3970.0000 -110.71174 -106.25720 4.45454 2.25366 -106.76693 734.81387
|
|
3975.0000 -110.67286 -105.46393 5.20892 2.33658 -105.70251 796.88445
|
|
3980.0000 -111.33730 -107.75383 3.58346 2.25584 -106.73897 751.99425
|
|
3985.0000 -111.02729 -106.84469 4.18260 2.18658 -107.62822 672.10210
|
|
3990.0000 -110.57646 -106.67562 3.90084 2.24594 -106.86610 693.56486
|
|
3995.0000 -110.14334 -105.77595 4.36739 2.32693 -105.82638 741.89681
|
|
4000.0000 -111.18385 -108.06150 3.12235 2.25578 -106.73974 713.00943
|
|
MELTING PROCESS: loop number 17 T-loop= 721.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 721.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.04342 0.63506 -2.07181
|
|
force_rgl> df(natom) 2.54342 0.78610 -0.81276
|
|
4005.0000 -111.86647 -107.85586 4.01061 2.19349 -107.53946 703.53415
|
|
4010.0000 -110.07524 -105.96652 4.10873 2.27111 -106.54299 737.55054
|
|
4015.0000 -110.51902 -105.60624 4.91278 2.32129 -105.89873 747.72369
|
|
4020.0000 -110.72270 -105.44838 5.27432 2.34164 -105.63754 809.98625
|
|
4025.0000 -110.64932 -106.89516 3.75415 2.28301 -106.39016 726.27840
|
|
4030.0000 -112.28463 -108.16884 4.11579 2.19879 -107.47141 661.35954
|
|
4035.0000 -111.39155 -106.62150 4.77005 2.19609 -107.50603 681.80018
|
|
4040.0000 -110.95804 -106.08714 4.87090 2.24589 -106.86674 722.17848
|
|
4045.0000 -111.03369 -106.36687 4.66682 2.31641 -105.96139 762.79440
|
|
4050.0000 -111.23014 -107.04141 4.18873 2.27983 -106.43096 708.03977
|
|
4055.0000 -110.42574 -106.20847 4.21726 2.25397 -106.76305 705.08863
|
|
4060.0000 -110.10906 -105.36207 4.74699 2.34142 -105.64029 769.41189
|
|
4065.0000 -109.35753 -104.09470 5.26283 2.37284 -105.23697 790.38409
|
|
4070.0000 -110.91121 -105.49062 5.42059 2.37945 -105.15202 767.08356
|
|
4075.0000 -111.06397 -105.44541 5.61855 2.33601 -105.70971 798.36269
|
|
4080.0000 -111.20835 -107.03298 4.17537 2.27293 -106.51964 746.66051
|
|
4085.0000 -111.11330 -106.39926 4.71403 2.24992 -106.81498 723.28547
|
|
4090.0000 -110.09120 -106.02635 4.06485 2.30166 -106.15072 757.01261
|
|
4095.0000 -111.45678 -106.28450 5.17228 2.25590 -106.73819 724.59270
|
|
4100.0000 -110.88786 -106.26266 4.62520 2.31620 -105.96412 762.24099
|
|
4105.0000 -110.95295 -106.14333 4.80962 2.26455 -106.62722 733.82198
|
|
4110.0000 -111.63323 -106.65982 4.97341 2.30603 -106.09465 774.57065
|
|
4115.0000 -111.70654 -108.21048 3.49606 2.21567 -107.25468 706.19882
|
|
4120.0000 -112.22215 -107.65798 4.56417 2.15121 -108.08226 662.70010
|
|
4125.0000 -111.58626 -106.50863 5.07763 2.22402 -107.14752 686.86127
|
|
4130.0000 -110.49438 -106.28195 4.21243 2.31732 -105.94972 737.63714
|
|
4135.0000 -110.55531 -106.53022 4.02509 2.26453 -106.62745 705.74865
|
|
4140.0000 -110.27277 -106.95849 3.31428 2.27445 -106.50009 755.23217
|
|
4145.0000 -111.24777 -106.59000 4.65777 2.26853 -106.57611 740.95911
|
|
4150.0000 -110.71071 -106.22238 4.48833 2.31486 -105.98131 776.59428
|
|
4155.0000 -110.65440 -105.73267 4.92174 2.32272 -105.88037 775.26609
|
|
4160.0000 -110.42091 -106.84981 3.57110 2.25549 -106.74345 706.17596
|
|
4165.0000 -110.31539 -105.99643 4.31895 2.29331 -106.25790 723.87319
|
|
4170.0000 -109.97757 -104.71660 5.26096 2.40059 -104.88063 808.79380
|
|
4175.0000 -110.90070 -106.57545 4.32525 2.34903 -105.54264 772.73881
|
|
4180.0000 -110.16721 -105.93162 4.23558 2.26026 -106.68232 720.49835
|
|
4185.0000 -111.45982 -107.07717 4.38264 2.28350 -106.38389 719.11942
|
|
4190.0000 -112.48965 -108.08385 4.40580 2.18670 -107.62664 672.23086
|
|
4195.0000 -110.55127 -107.35937 3.19189 2.14224 -108.19743 617.39309
|
|
4200.0000 -110.05838 -106.19697 3.86141 2.23712 -106.97933 695.97033
|
|
4205.0000 -110.42825 -105.87044 4.55781 2.31454 -105.98541 778.99838
|
|
4210.0000 -111.56563 -107.50088 4.06475 2.25692 -106.72519 733.47762
|
|
4215.0000 -110.87788 -106.52205 4.35583 2.18417 -107.65914 654.30068
|
|
4220.0000 -110.91696 -105.15992 5.75704 2.32055 -105.90823 786.97418
|
|
4225.0000 -109.71258 -104.91682 4.79576 2.36859 -105.29148 825.37459
|
|
4230.0000 -110.50629 -105.60184 4.90445 2.39536 -104.94785 814.58892
|
|
4235.0000 -111.05002 -107.70539 3.34462 2.26322 -106.64429 730.44074
|
|
4240.0000 -111.15211 -107.07249 4.07961 2.20465 -107.39616 668.80091
|
|
4245.0000 -110.97253 -106.87451 4.09802 2.25889 -106.69978 722.02535
|
|
4250.0000 -110.64396 -106.08360 4.56036 2.23106 -107.05717 684.67710
|
|
MELTING PROCESS: loop number 18 T-loop= 746.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 746.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.12277 -1.55728 -1.61483
|
|
force_rgl> df(natom) -0.77836 3.00851 1.01730
|
|
4255.0000 -111.08052 -106.15432 4.92620 2.29544 -106.23056 726.42885
|
|
4260.0000 -110.35071 -105.46179 4.88892 2.32081 -105.90495 774.48988
|
|
4265.0000 -111.60207 -107.48182 4.12026 2.29907 -106.18396 783.31243
|
|
4270.0000 -111.83197 -107.41693 4.41503 2.17601 -107.76383 666.28572
|
|
4275.0000 -111.79536 -107.46977 4.32559 2.20155 -107.43605 685.65742
|
|
4280.0000 -111.17970 -108.58593 2.59376 2.17247 -107.80929 653.21534
|
|
4285.0000 -111.41381 -107.71194 3.70187 2.20278 -107.42015 668.30856
|
|
4290.0000 -110.69969 -106.33056 4.36913 2.27767 -106.45872 731.36346
|
|
4295.0000 -110.12072 -105.58375 4.53697 2.33279 -105.75109 796.15552
|
|
4300.0000 -110.57005 -106.17544 4.39461 2.29625 -106.22019 728.71443
|
|
4305.0000 -110.37370 -105.89886 4.47483 2.33066 -105.77846 783.60567
|
|
4310.0000 -111.39594 -106.37628 5.01966 2.31017 -106.04145 782.63958
|
|
4315.0000 -111.65759 -106.98142 4.67617 2.27149 -106.53808 729.75388
|
|
4320.0000 -110.92204 -106.17002 4.75203 2.28647 -106.34582 740.73017
|
|
4325.0000 -110.95167 -106.01874 4.93292 2.32344 -105.87112 780.91592
|
|
4330.0000 -111.85345 -107.96034 3.89311 2.20872 -107.34390 705.69114
|
|
4335.0000 -110.08326 -105.45579 4.62747 2.27102 -106.54412 736.01789
|
|
4340.0000 -110.37511 -105.62195 4.75316 2.30260 -106.13863 752.41539
|
|
4345.0000 -110.65716 -105.98032 4.67685 2.31343 -105.99968 761.69931
|
|
4350.0000 -110.98470 -107.61810 3.36660 2.22447 -107.14173 704.04118
|
|
4355.0000 -111.93181 -106.47060 5.46121 2.24820 -106.83713 717.91185
|
|
4360.0000 -112.51774 -107.72310 4.79464 2.15691 -108.00908 664.80599
|
|
4365.0000 -111.90602 -107.64912 4.25689 2.20071 -107.44682 710.62189
|
|
4370.0000 -111.63628 -107.21859 4.41769 2.23163 -107.04977 726.56121
|
|
4375.0000 -110.99004 -107.22747 3.76257 2.24495 -106.87876 709.36104
|
|
4380.0000 -111.70127 -106.52623 5.17503 2.27288 -106.52022 739.21970
|
|
4385.0000 -111.69839 -107.01695 4.68144 2.25946 -106.69258 740.69439
|
|
4390.0000 -111.90282 -108.83929 3.06353 2.23004 -107.07024 708.12011
|
|
4395.0000 -112.37365 -108.49240 3.88126 2.10661 -108.65484 593.75602
|
|
4400.0000 -111.46592 -107.84194 3.62398 2.17607 -107.76311 696.15500
|
|
4405.0000 -111.54823 -107.53484 4.01339 2.19702 -107.49420 660.99251
|
|
4410.0000 -110.75169 -106.73568 4.01601 2.23241 -107.03982 687.35017
|
|
4415.0000 -111.04618 -106.18075 4.86542 2.26545 -106.61562 731.80318
|
|
4420.0000 -111.16066 -107.00417 4.15649 2.25504 -106.74925 722.03750
|
|
4425.0000 -110.39455 -105.52959 4.86496 2.31820 -105.93842 766.41804
|
|
4430.0000 -111.40556 -106.87683 4.52873 2.28225 -106.39996 770.87489
|
|
4435.0000 -110.62411 -106.22831 4.39580 2.27216 -106.52953 742.56481
|
|
4440.0000 -110.50126 -106.12649 4.37477 2.27682 -106.46962 741.65855
|
|
4445.0000 -110.53275 -105.94590 4.58685 2.28856 -106.31899 748.45607
|
|
4450.0000 -111.14394 -106.14161 5.00233 2.28812 -106.32464 752.17175
|
|
4455.0000 -111.65193 -107.51339 4.13854 2.26084 -106.67483 746.74831
|
|
4460.0000 -111.86521 -108.48246 3.38275 2.15941 -107.97696 664.57295
|
|
4465.0000 -111.61354 -108.00787 3.60567 2.14251 -108.19395 642.40459
|
|
4470.0000 -111.97904 -107.70444 4.27460 2.21278 -107.29185 702.60796
|
|
4475.0000 -111.84415 -107.52760 4.31655 2.20005 -107.45523 690.20835
|
|
4480.0000 -111.13665 -106.81121 4.32544 2.21228 -107.29819 682.84474
|
|
4485.0000 -110.72700 -106.65503 4.07198 2.22548 -107.12880 722.24676
|
|
4490.0000 -109.89935 -104.89461 5.00474 2.28048 -106.42269 742.17835
|
|
4495.0000 -110.92154 -106.78770 4.13384 2.35156 -105.51018 792.78567
|
|
4500.0000 -111.28740 -106.42306 4.86434 2.29731 -106.20656 742.02106
|
|
MELTING PROCESS: loop number 19 T-loop= 771.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 771.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.37321 -0.14230 -1.04910
|
|
force_rgl> df(natom) 0.08778 1.76809 0.45799
|
|
4505.0000 -110.94789 -106.65275 4.29514 2.27656 -106.47302 741.44842
|
|
4510.0000 -110.11812 -105.43376 4.68437 2.30800 -106.06939 762.78675
|
|
4515.0000 -110.79115 -106.04919 4.74196 2.33906 -105.67057 775.79782
|
|
4520.0000 -111.45859 -106.12597 5.33262 2.32880 -105.80234 778.87010
|
|
4525.0000 -110.84992 -105.56901 5.28091 2.31341 -105.99990 768.53532
|
|
4530.0000 -109.35901 -104.22154 5.13746 2.43484 -104.44093 861.70920
|
|
4535.0000 -111.25913 -105.04225 6.21688 2.41656 -104.67562 855.90600
|
|
4540.0000 -111.29453 -106.50848 4.78606 2.28822 -106.32333 726.21397
|
|
4545.0000 -111.23523 -106.55541 4.67982 2.27625 -106.47698 721.55391
|
|
4550.0000 -110.93043 -106.51395 4.41648 2.26266 -106.65141 739.29439
|
|
4555.0000 -111.07277 -106.80749 4.26528 2.26187 -106.66157 730.06806
|
|
4560.0000 -110.75202 -106.81228 3.93974 2.23318 -107.02988 712.34553
|
|
4565.0000 -110.67965 -106.27471 4.40494 2.30359 -106.12597 766.13153
|
|
4570.0000 -110.76427 -105.07808 5.68619 2.30008 -106.17110 751.91424
|
|
4575.0000 -111.24470 -106.77444 4.47027 2.35278 -105.49444 779.30008
|
|
4580.0000 -110.54190 -105.90025 4.64165 2.28948 -106.30717 726.58528
|
|
4585.0000 -110.17736 -106.61328 3.56408 2.28071 -106.41966 702.69476
|
|
4590.0000 -110.34176 -105.79745 4.54431 2.26595 -106.60926 723.84305
|
|
4595.0000 -110.81591 -106.17235 4.64355 2.33806 -105.68343 787.99450
|
|
4600.0000 -111.45203 -107.18691 4.26512 2.28432 -106.37341 777.28937
|
|
4605.0000 -111.23314 -105.89390 5.33924 2.31486 -105.98126 780.91052
|
|
4610.0000 -110.82212 -106.02028 4.80185 2.28070 -106.41987 772.26405
|
|
4615.0000 -111.14088 -107.16651 3.97438 2.24732 -106.84842 702.50373
|
|
4620.0000 -109.63820 -104.90190 4.73630 2.31071 -106.03455 744.72316
|
|
4625.0000 -110.46039 -106.13576 4.32463 2.37268 -105.23895 797.88315
|
|
4630.0000 -110.67694 -105.85253 4.82441 2.32028 -105.91176 790.45569
|
|
4635.0000 -109.94832 -105.57811 4.37021 2.35581 -105.45552 803.03681
|
|
4640.0000 -109.68544 -104.99107 4.69437 2.37540 -105.20403 798.92933
|
|
4645.0000 -110.19941 -105.34294 4.85647 2.42419 -104.57772 796.39900
|
|
4650.0000 -110.03577 -105.25681 4.77895 2.36192 -105.37713 788.58600
|
|
4655.0000 -110.23779 -106.16505 4.07274 2.29513 -106.23462 775.83563
|
|
4660.0000 -111.03623 -106.88200 4.15423 2.30314 -106.13171 772.07903
|
|
4665.0000 -110.41354 -106.11337 4.30017 2.24660 -106.85766 685.76039
|
|
4670.0000 -109.82910 -104.88196 4.94714 2.35639 -105.44815 808.65043
|
|
4675.0000 -110.27011 -105.39965 4.87047 2.31186 -106.01984 756.86383
|
|
4680.0000 -111.20579 -106.71791 4.48789 2.32768 -105.81669 784.87146
|
|
4685.0000 -110.85580 -106.59547 4.26033 2.24581 -106.86781 739.45529
|
|
4690.0000 -111.02967 -106.44943 4.58024 2.28896 -106.31383 781.86589
|
|
4695.0000 -109.85156 -104.96203 4.88953 2.31223 -106.01507 769.05068
|
|
4700.0000 -110.21204 -105.34776 4.86428 2.40673 -104.80180 809.56663
|
|
4705.0000 -110.00251 -104.82573 5.17678 2.38609 -105.06684 796.43755
|
|
4710.0000 -110.01179 -104.59460 5.41719 2.36585 -105.32662 807.17329
|
|
4715.0000 -111.51259 -106.40027 5.11232 2.33517 -105.72053 797.87097
|
|
4720.0000 -110.15266 -105.32761 4.82505 2.35698 -105.44048 789.94845
|
|
4725.0000 -111.00102 -105.27436 5.72666 2.36072 -105.39249 799.33057
|
|
4730.0000 -111.26992 -105.89222 5.37769 2.32284 -105.87887 783.79199
|
|
4735.0000 -111.42094 -106.90261 4.51833 2.29542 -106.23091 779.87787
|
|
4740.0000 -110.58043 -106.41776 4.16267 2.29965 -106.17662 755.37176
|
|
4745.0000 -110.03555 -105.10482 4.93074 2.32800 -105.81254 770.75416
|
|
4750.0000 -110.22870 -105.73084 4.49786 2.39643 -104.93407 846.17370
|
|
MELTING PROCESS: loop number 20 T-loop= 796.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 796.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.89286 2.19362 0.27852
|
|
force_rgl> df(natom) -3.29632 0.80648 2.10438
|
|
4755.0000 -109.96937 -104.24741 5.72196 2.40821 -104.78284 850.08099
|
|
4760.0000 -110.09141 -104.68160 5.40981 2.42515 -104.56541 883.95310
|
|
4765.0000 -111.56022 -106.20180 5.35841 2.34329 -105.61625 777.20274
|
|
4770.0000 -110.01808 -105.98790 4.03018 2.28689 -106.34036 717.22021
|
|
4775.0000 -111.09696 -106.83540 4.26156 2.28445 -106.37171 727.46898
|
|
4780.0000 -109.51090 -105.31487 4.19603 2.32718 -105.82314 771.70726
|
|
4785.0000 -109.49755 -104.10304 5.39451 2.42798 -104.52903 819.92877
|
|
4790.0000 -110.63347 -105.54317 5.09030 2.39637 -104.93486 823.23373
|
|
4795.0000 -110.29182 -104.98542 5.30640 2.34288 -105.62161 777.90504
|
|
4800.0000 -111.61222 -106.90744 4.70478 2.33005 -105.78630 773.04074
|
|
4805.0000 -111.36576 -105.98470 5.38106 2.31252 -106.01133 777.20575
|
|
4810.0000 -110.76415 -106.55659 4.20756 2.35125 -105.51408 779.21122
|
|
4815.0000 -111.50750 -107.12212 4.38537 2.26715 -106.59381 761.82602
|
|
4820.0000 -110.74307 -105.34412 5.39894 2.24047 -106.93628 739.93027
|
|
4825.0000 -109.91797 -105.07170 4.84626 2.34431 -105.60325 801.99708
|
|
4830.0000 -109.45293 -103.92854 5.52438 2.39274 -104.98139 819.99482
|
|
4835.0000 -110.10182 -104.52938 5.57245 2.43260 -104.46971 856.04387
|
|
4840.0000 -110.13061 -105.45171 4.67891 2.37167 -105.25199 819.77072
|
|
4845.0000 -110.23345 -105.80796 4.42548 2.38918 -105.02720 808.64902
|
|
4850.0000 -111.13457 -105.76110 5.37347 2.28954 -106.30629 742.12429
|
|
4855.0000 -109.29386 -104.85230 4.44156 2.39557 -104.94507 799.16913
|
|
4860.0000 -109.63497 -104.80795 4.82702 2.41846 -104.65122 828.03495
|
|
4865.0000 -110.10508 -105.59435 4.51073 2.36850 -105.29265 829.12586
|
|
4870.0000 -109.50667 -104.69686 4.80981 2.33260 -105.75359 759.21163
|
|
4875.0000 -109.33784 -105.14371 4.19413 2.37301 -105.23474 772.32474
|
|
4880.0000 -109.96164 -105.13454 4.82710 2.39657 -104.93222 825.08150
|
|
4885.0000 -110.64288 -105.90746 4.73542 2.31867 -105.93242 762.98440
|
|
4890.0000 -110.60987 -105.96974 4.64012 2.28906 -106.31257 748.85408
|
|
4895.0000 -111.50465 -106.51384 4.99081 2.25874 -106.70174 736.48582
|
|
4900.0000 -110.06724 -105.36341 4.70383 2.33999 -105.65861 808.66105
|
|
4905.0000 -109.55951 -104.36759 5.19191 2.42049 -104.62517 876.14795
|
|
4910.0000 -108.62247 -104.59398 4.02849 2.45796 -104.14409 862.35158
|
|
4915.0000 -109.91487 -103.77059 6.14428 2.47398 -103.93851 885.89175
|
|
4920.0000 -108.14178 -103.30636 4.83543 2.50219 -103.57631 869.82669
|
|
4925.0000 -108.90414 -104.99571 3.90844 2.48218 -103.83320 900.26652
|
|
4930.0000 -110.63147 -105.69140 4.94007 2.32907 -105.79890 783.57174
|
|
4935.0000 -110.23266 -104.98662 5.24605 2.34815 -105.55390 806.56581
|
|
4940.0000 -111.55756 -107.20193 4.35562 2.25672 -106.72769 743.86287
|
|
4945.0000 -110.58995 -106.14653 4.44342 2.23203 -107.04468 696.42052
|
|
4950.0000 -110.39433 -106.29225 4.10209 2.27725 -106.46415 734.20959
|
|
4955.0000 -110.69246 -105.06479 5.62767 2.33070 -105.77800 802.22017
|
|
4960.0000 -110.04963 -104.63238 5.41725 2.38984 -105.01863 826.76987
|
|
4965.0000 -109.50034 -104.47711 5.02323 2.40859 -104.77793 881.69256
|
|
4970.0000 -109.57783 -105.24467 4.33316 2.42808 -104.52780 859.83710
|
|
4975.0000 -111.32013 -107.67785 3.64228 2.27258 -106.52406 710.56180
|
|
4980.0000 -111.35776 -106.54159 4.81617 2.19586 -107.50904 692.71802
|
|
4985.0000 -110.17929 -105.22771 4.95158 2.33181 -105.76364 801.03687
|
|
4990.0000 -109.15898 -104.35306 4.80592 2.39940 -104.89592 820.24803
|
|
4995.0000 -111.07694 -106.14276 4.93418 2.36391 -105.35153 796.82121
|
|
5000.0000 -110.31071 -105.25136 5.05936 2.35726 -105.43695 758.38123
|
|
MELTING PROCESS: loop number 21 T-loop= 821.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 821.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.39149 -2.01346 -0.97832
|
|
force_rgl> df(natom) -0.45543 1.90810 -0.39247
|
|
5005.0000 -110.43498 -105.78092 4.65406 2.37461 -105.21416 797.29110
|
|
5010.0000 -110.76393 -106.55784 4.20609 2.27570 -106.48401 742.03293
|
|
5015.0000 -110.65422 -105.92942 4.72480 2.37229 -105.24404 821.82826
|
|
5020.0000 -109.19277 -105.18733 4.00543 2.41345 -104.71563 839.42751
|
|
5025.0000 -110.91425 -105.95352 4.96073 2.37302 -105.23456 832.96548
|
|
5030.0000 -109.08030 -105.07869 4.00161 2.35391 -105.48001 787.52641
|
|
5035.0000 -111.20234 -106.11462 5.08773 2.35371 -105.48257 775.85616
|
|
5040.0000 -108.53210 -103.08041 5.45169 2.41546 -104.68972 845.01211
|
|
5045.0000 -110.06471 -104.72029 5.34443 2.45565 -104.17384 892.57214
|
|
5050.0000 -110.41813 -105.25832 5.15981 2.40659 -104.80361 826.92708
|
|
5055.0000 -109.45680 -105.19036 4.26645 2.34019 -105.65616 753.34145
|
|
5060.0000 -110.22054 -105.66939 4.55115 2.34456 -105.60003 828.30579
|
|
5065.0000 -109.53668 -103.96950 5.56719 2.39169 -104.99488 828.52874
|
|
5070.0000 -110.30422 -106.07575 4.22847 2.42578 -104.55731 845.92472
|
|
5075.0000 -110.50754 -106.05084 4.45670 2.30580 -106.09760 744.62487
|
|
5080.0000 -109.55820 -104.90290 4.65529 2.35105 -105.51671 799.07713
|
|
5085.0000 -110.95589 -106.24838 4.70752 2.38153 -105.12543 851.58606
|
|
5090.0000 -110.39034 -105.53933 4.85101 2.33093 -105.77494 805.33084
|
|
5095.0000 -110.21314 -105.50101 4.71213 2.38243 -105.11387 846.51899
|
|
5100.0000 -110.90494 -106.69323 4.21171 2.30127 -106.15582 768.78487
|
|
5105.0000 -111.33266 -106.98071 4.35195 2.19619 -107.50474 665.57752
|
|
5110.0000 -111.01411 -106.39952 4.61458 2.24432 -106.88696 716.63457
|
|
5115.0000 -111.33356 -105.44052 5.89304 2.27961 -106.43383 748.07355
|
|
5120.0000 -109.55020 -104.49943 5.05077 2.36616 -105.32270 821.71336
|
|
5125.0000 -109.52014 -104.27765 5.24249 2.43088 -104.49182 868.04895
|
|
5130.0000 -109.66486 -104.36268 5.30218 2.46946 -103.99650 884.63967
|
|
5135.0000 -110.26622 -104.96574 5.30047 2.44508 -104.30951 860.82592
|
|
5140.0000 -109.90958 -104.90205 5.00753 2.39655 -104.93259 859.17999
|
|
5145.0000 -109.82926 -105.42742 4.40184 2.35012 -105.52858 797.33410
|
|
5150.0000 -110.31102 -104.24602 6.06500 2.37725 -105.18028 805.80757
|
|
5155.0000 -110.33024 -105.06253 5.26771 2.41068 -104.75115 864.67785
|
|
5160.0000 -110.61124 -104.94068 5.67056 2.39057 -105.00925 829.59763
|
|
5165.0000 -110.15159 -106.24177 3.90982 2.31876 -105.93126 796.35443
|
|
5170.0000 -111.60237 -106.47082 5.13155 2.27223 -106.52853 743.80224
|
|
5175.0000 -109.11621 -104.56214 4.55407 2.34090 -105.64696 808.60655
|
|
5180.0000 -110.55086 -104.54140 6.00946 2.36364 -105.35509 819.76216
|
|
5185.0000 -109.62441 -104.50089 5.12351 2.45640 -104.16411 904.26422
|
|
5190.0000 -109.38161 -104.31244 5.06917 2.36498 -105.33788 823.44215
|
|
5195.0000 -109.46021 -104.12768 5.33253 2.45350 -104.20145 876.83277
|
|
5200.0000 -109.31338 -104.07389 5.23949 2.47833 -103.88261 879.27140
|
|
5205.0000 -111.09228 -105.73738 5.35490 2.37925 -105.15464 813.92834
|
|
5210.0000 -108.03896 -102.99220 5.04676 2.50655 -103.52028 916.84732
|
|
5215.0000 -109.93393 -104.21890 5.71503 2.48556 -103.78984 908.24906
|
|
5220.0000 -109.98331 -103.33895 6.64435 2.47606 -103.91178 887.75158
|
|
5225.0000 -109.76814 -104.33208 5.43606 2.50363 -103.55782 922.65325
|
|
5230.0000 -110.37364 -105.19952 5.17411 2.37101 -105.26045 793.29075
|
|
5235.0000 -111.13950 -105.79206 5.34744 2.35111 -105.51589 822.44578
|
|
5240.0000 -109.45201 -104.64232 4.80969 2.40186 -104.86442 881.29692
|
|
5245.0000 -110.98826 -105.68873 5.29953 2.33035 -105.78246 793.72008
|
|
5250.0000 -110.12674 -105.61584 4.51090 2.31712 -105.95231 783.80393
|
|
MELTING PROCESS: loop number 22 T-loop= 846.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 846.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.17500 2.26984 2.67298
|
|
force_rgl> df(natom) 0.37079 -1.80453 0.26483
|
|
5255.0000 -110.07865 -104.46788 5.61077 2.38439 -105.08863 814.07343
|
|
5260.0000 -110.51977 -105.47718 5.04259 2.35493 -105.46685 796.71543
|
|
5265.0000 -111.33910 -106.37506 4.96404 2.31166 -106.02237 763.17791
|
|
5270.0000 -111.27845 -106.85857 4.41988 2.30022 -106.16921 755.31371
|
|
5275.0000 -110.83070 -105.57609 5.25460 2.29689 -106.21202 749.90618
|
|
5280.0000 -110.15263 -106.12689 4.02573 2.31988 -105.91687 798.66599
|
|
5285.0000 -110.93422 -105.55071 5.38351 2.30948 -106.05030 782.06578
|
|
5290.0000 -110.97070 -105.83569 5.13501 2.36700 -105.31185 817.36291
|
|
5295.0000 -110.08563 -104.91437 5.17126 2.40049 -104.88201 830.21611
|
|
5300.0000 -110.37640 -105.31941 5.05698 2.42676 -104.54475 871.74327
|
|
5305.0000 -110.52061 -105.63910 4.88151 2.35560 -105.45821 784.07854
|
|
5310.0000 -110.74921 -104.75835 5.99085 2.36691 -105.31306 809.79750
|
|
5315.0000 -109.01203 -104.57171 4.44032 2.40858 -104.77815 893.74799
|
|
5320.0000 -108.99063 -102.42175 6.56887 2.51101 -103.46307 922.30502
|
|
5325.0000 -109.74936 -104.46477 5.28459 2.50115 -103.58971 936.34935
|
|
5330.0000 -108.81574 -104.51807 4.29767 2.47441 -103.93289 873.81649
|
|
5335.0000 -108.21720 -103.55334 4.66386 2.44148 -104.35566 843.56404
|
|
5340.0000 -109.15545 -104.79712 4.35834 2.47940 -103.86894 889.31202
|
|
5345.0000 -110.70677 -106.00053 4.70624 2.37854 -105.16379 839.81893
|
|
5350.0000 -110.96833 -105.87473 5.09360 2.31666 -105.95822 767.89878
|
|
5355.0000 -110.05792 -105.39839 4.65954 2.36514 -105.33577 840.09888
|
|
5360.0000 -109.99624 -105.41080 4.58544 2.35946 -105.40867 803.00459
|
|
5365.0000 -109.42326 -104.49663 4.92663 2.40568 -104.81527 854.51653
|
|
5370.0000 -109.13551 -104.51012 4.62539 2.42669 -104.54562 836.83590
|
|
5375.0000 -109.70033 -105.30298 4.39735 2.39300 -104.97814 847.56784
|
|
5380.0000 -111.91652 -106.52821 5.38831 2.36012 -105.40020 795.35560
|
|
5385.0000 -110.73165 -106.70946 4.02219 2.30828 -106.06578 771.00604
|
|
5390.0000 -110.46108 -104.78474 5.67633 2.32479 -105.85384 793.44261
|
|
5395.0000 -110.69990 -104.45929 6.24061 2.41112 -104.74545 867.08813
|
|
5400.0000 -109.67119 -104.02977 5.64141 2.48536 -103.79237 893.68820
|
|
5405.0000 -109.63862 -103.94361 5.69501 2.49859 -103.62255 891.53197
|
|
5410.0000 -110.89309 -106.40950 4.48359 2.37840 -105.16558 795.11976
|
|
5415.0000 -109.68125 -105.51523 4.16601 2.30883 -106.05866 769.72885
|
|
5420.0000 -108.87011 -103.58411 5.28600 2.43107 -104.48931 864.26920
|
|
5425.0000 -109.57190 -104.32419 5.24771 2.48616 -103.78216 919.82925
|
|
5430.0000 -110.58282 -106.50337 4.07945 2.37231 -105.24370 806.53472
|
|
5435.0000 -111.07270 -106.96215 4.11055 2.26618 -106.60626 724.05133
|
|
5440.0000 -110.74153 -106.06881 4.67273 2.33240 -105.75615 793.28452
|
|
5445.0000 -109.17475 -104.91424 4.26051 2.33846 -105.67827 769.61530
|
|
5450.0000 -109.99001 -105.45169 4.53833 2.38371 -105.09741 774.19043
|
|
5455.0000 -108.62497 -103.57384 5.05113 2.46207 -104.09137 862.52366
|
|
5460.0000 -109.87270 -104.34995 5.52275 2.49244 -103.70145 904.09240
|
|
5465.0000 -109.51577 -103.97547 5.54029 2.40918 -104.77034 874.05109
|
|
5470.0000 -110.04866 -103.75540 6.29327 2.53185 -103.19546 917.45037
|
|
5475.0000 -108.98001 -104.56738 4.41263 2.44475 -104.31368 880.23542
|
|
5480.0000 -109.47771 -104.81261 4.66510 2.43700 -104.41322 861.64639
|
|
5485.0000 -108.93831 -104.09356 4.84475 2.45535 -104.17759 865.88620
|
|
5490.0000 -107.48518 -102.86665 4.61853 2.55432 -102.90701 981.17789
|
|
5495.0000 -109.13938 -104.96431 4.17507 2.50982 -103.47840 918.07042
|
|
5500.0000 -109.90241 -104.34164 5.56077 2.44108 -104.36083 856.06768
|
|
MELTING PROCESS: loop number 23 T-loop= 871.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 871.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.18539 0.74419 4.26034
|
|
force_rgl> df(natom) 0.06694 1.77584 -2.15145
|
|
5505.0000 -109.60965 -103.91449 5.69516 2.46407 -104.06564 883.07576
|
|
5510.0000 -107.49238 -102.93492 4.55747 2.53999 -103.09101 919.11690
|
|
5515.0000 -107.85605 -103.33824 4.51780 2.55686 -102.87443 910.93029
|
|
5520.0000 -109.70154 -104.83667 4.86487 2.45608 -104.16824 865.24728
|
|
5525.0000 -110.01481 -104.63572 5.37908 2.44095 -104.36246 859.00163
|
|
5530.0000 -108.88758 -103.07642 5.81117 2.43093 -104.49115 905.55907
|
|
5535.0000 -107.64437 -101.95869 5.68568 2.58698 -102.48773 979.60512
|
|
5540.0000 -107.25479 -101.33831 5.91648 2.64168 -101.78552 1037.04661
|
|
5545.0000 -109.39382 -102.80021 6.59361 2.58544 -102.50753 956.47474
|
|
5550.0000 -110.40436 -103.86653 6.53783 2.52339 -103.30413 930.40088
|
|
5555.0000 -109.10081 -103.45742 5.64339 2.57743 -102.61032 950.39020
|
|
5560.0000 -109.11999 -103.89627 5.22372 2.52024 -103.34453 926.88983
|
|
5565.0000 -109.83444 -104.86349 4.97095 2.40367 -104.84118 846.02543
|
|
5570.0000 -110.37567 -105.60034 4.77533 2.39320 -104.97559 825.79259
|
|
5575.0000 -108.90196 -103.89532 5.00664 2.46878 -104.00523 893.01962
|
|
5580.0000 -111.28826 -105.84671 5.44155 2.36204 -105.37558 766.20696
|
|
5585.0000 -109.54380 -105.84762 3.69618 2.37492 -105.21020 833.19503
|
|
5590.0000 -109.26442 -103.77424 5.49018 2.43991 -104.37591 863.33412
|
|
5595.0000 -108.17487 -102.35221 5.82265 2.54259 -103.05768 962.32400
|
|
5600.0000 -107.97235 -102.18588 5.78646 2.61260 -102.15885 948.69375
|
|
5605.0000 -108.29749 -103.48260 4.81489 2.55748 -102.86651 973.15569
|
|
5610.0000 -111.18012 -105.88833 5.29179 2.44934 -104.25474 884.60741
|
|
5615.0000 -111.64403 -106.46193 5.18210 2.35261 -105.49668 796.82330
|
|
5620.0000 -109.77822 -103.57735 6.20087 2.37991 -105.14617 818.47099
|
|
5625.0000 -108.65246 -104.02987 4.62259 2.50816 -103.49969 925.56186
|
|
5630.0000 -110.31403 -105.00870 5.30533 2.43621 -104.42339 843.11047
|
|
5635.0000 -109.77697 -103.35766 6.41931 2.46627 -104.03741 862.53511
|
|
5640.0000 -107.59575 -103.12950 4.46625 2.52090 -103.33604 942.33990
|
|
5645.0000 -109.53155 -103.86413 5.66742 2.50814 -103.49989 905.16322
|
|
5650.0000 -108.24125 -102.26431 5.97694 2.55548 -102.89217 942.68739
|
|
5655.0000 -109.30177 -103.80494 5.49683 2.54646 -103.00799 959.38956
|
|
5660.0000 -110.27440 -105.26155 5.01285 2.40816 -104.78343 837.89652
|
|
5665.0000 -110.03916 -105.76743 4.27173 2.36105 -105.38825 840.11692
|
|
5670.0000 -110.24500 -105.62081 4.62419 2.36764 -105.30371 830.76538
|
|
5675.0000 -109.03637 -104.72135 4.31502 2.35646 -105.44725 817.63399
|
|
5680.0000 -109.88412 -103.70739 6.17673 2.44137 -104.35706 871.59556
|
|
5685.0000 -109.74326 -104.88342 4.85984 2.45600 -104.16934 904.52698
|
|
5690.0000 -109.53852 -105.06258 4.47594 2.40659 -104.80359 840.70550
|
|
5695.0000 -108.39976 -103.75765 4.64211 2.42306 -104.59222 842.67979
|
|
5700.0000 -108.52596 -102.63342 5.89254 2.56309 -102.79446 965.01787
|
|
5705.0000 -108.68207 -103.92273 4.75934 2.50529 -103.53655 911.78977
|
|
5710.0000 -110.65187 -105.11707 5.53480 2.42082 -104.62098 866.73959
|
|
5715.0000 -109.60073 -104.03124 5.56949 2.41615 -104.68093 871.45394
|
|
5720.0000 -110.22236 -104.37181 5.85055 2.40901 -104.77262 815.68017
|
|
5725.0000 -108.06819 -102.73940 5.32879 2.51576 -103.40208 921.94800
|
|
5730.0000 -109.61644 -103.45748 6.15896 2.52896 -103.23256 955.06212
|
|
5735.0000 -110.78554 -105.48300 5.30254 2.47496 -103.92592 895.62845
|
|
5740.0000 -109.10439 -103.22728 5.87711 2.45764 -104.14825 880.38025
|
|
5745.0000 -107.96579 -103.03571 4.93008 2.51243 -103.44490 911.77764
|
|
5750.0000 -109.20950 -103.21822 5.99129 2.54680 -103.00361 952.95916
|
|
MELTING PROCESS: loop number 24 T-loop= 896.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 896.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.00502 0.84288 0.40497
|
|
force_rgl> df(natom) -4.18675 0.18279 3.45646
|
|
5755.0000 -108.38632 -103.76417 4.62215 2.50439 -103.54811 917.14948
|
|
5760.0000 -110.41230 -105.25833 5.15397 2.41180 -104.73681 845.08251
|
|
5765.0000 -109.43149 -105.25648 4.17501 2.38887 -105.03112 822.05190
|
|
5770.0000 -108.99799 -103.59272 5.40526 2.46521 -104.05103 906.92820
|
|
5775.0000 -109.24196 -104.34279 4.89916 2.44205 -104.34841 885.09393
|
|
5780.0000 -109.61005 -105.09690 4.51316 2.44725 -104.28163 882.28860
|
|
5785.0000 -110.43893 -104.48882 5.95011 2.47235 -103.95940 876.42684
|
|
5790.0000 -108.10554 -103.16494 4.94060 2.50566 -103.53170 893.95543
|
|
5795.0000 -108.78000 -103.61738 5.16262 2.49938 -103.61238 934.67128
|
|
5800.0000 -109.33165 -104.59611 4.73554 2.42030 -104.62768 845.69247
|
|
5805.0000 -109.57716 -104.42972 5.14744 2.49305 -103.69364 915.59502
|
|
5810.0000 -111.01237 -104.62646 6.38592 2.41950 -104.63787 865.88151
|
|
5815.0000 -108.76076 -103.68007 5.08069 2.49465 -103.67305 925.58167
|
|
5820.0000 -109.31024 -104.77046 4.53978 2.47943 -103.86846 872.22814
|
|
5825.0000 -109.81436 -105.49558 4.31879 2.34590 -105.58276 800.47910
|
|
5830.0000 -109.41128 -105.42532 3.98596 2.38883 -105.03168 795.18221
|
|
5835.0000 -110.45763 -105.90062 4.55701 2.35303 -105.49125 780.21115
|
|
5840.0000 -109.53180 -104.23500 5.29680 2.38986 -105.01842 806.74740
|
|
5845.0000 -110.45865 -104.93198 5.52667 2.44381 -104.32584 869.24004
|
|
5850.0000 -108.78566 -103.65893 5.12673 2.43250 -104.47094 855.18504
|
|
5855.0000 -110.74948 -105.77604 4.97345 2.45674 -104.15985 872.07372
|
|
5860.0000 -108.60727 -103.62788 4.97939 2.45434 -104.19057 887.09607
|
|
5865.0000 -109.49438 -104.23298 5.26140 2.47631 -103.90851 901.11111
|
|
5870.0000 -108.13668 -102.52512 5.61156 2.51193 -103.45121 871.38224
|
|
5875.0000 -108.07346 -102.72912 5.34434 2.59527 -102.38138 986.76520
|
|
5880.0000 -108.14855 -102.45840 5.69015 2.56773 -102.73494 978.05760
|
|
5885.0000 -109.35498 -103.01221 6.34277 2.61683 -102.10457 999.92715
|
|
5890.0000 -108.85531 -103.06179 5.79352 2.48144 -103.84275 914.19916
|
|
5895.0000 -108.88034 -104.06852 4.81183 2.51795 -103.37392 954.17529
|
|
5900.0000 -109.49734 -104.65633 4.84101 2.51636 -103.39434 917.42589
|
|
5905.0000 -109.66360 -103.34810 6.31550 2.44642 -104.29232 878.30338
|
|
5910.0000 -107.71478 -102.14084 5.57394 2.52138 -103.32989 958.67008
|
|
5915.0000 -107.43367 -101.55398 5.87969 2.62047 -102.05784 1026.81939
|
|
5920.0000 -108.66806 -102.67069 5.99737 2.58561 -102.50538 962.18959
|
|
5925.0000 -109.35937 -104.22452 5.13485 2.52481 -103.28594 921.23464
|
|
5930.0000 -109.40862 -103.72928 5.67934 2.50792 -103.50280 937.57947
|
|
5935.0000 -110.16508 -103.89960 6.26548 2.50930 -103.48507 932.72902
|
|
5940.0000 -109.09358 -104.54042 4.55315 2.45736 -104.15179 922.29645
|
|
5945.0000 -109.50415 -104.51711 4.98704 2.47551 -103.91881 870.04353
|
|
5950.0000 -110.26013 -104.93337 5.32676 2.43000 -104.50314 823.50473
|
|
5955.0000 -110.03362 -104.81501 5.21861 2.43092 -104.49130 846.42372
|
|
5960.0000 -108.48121 -102.60319 5.87803 2.46708 -104.02711 915.07069
|
|
5965.0000 -109.12511 -103.50221 5.62290 2.51306 -103.43679 905.12825
|
|
5970.0000 -110.23927 -104.98426 5.25501 2.47544 -103.91974 905.85617
|
|
5975.0000 -110.77395 -106.15584 4.61811 2.33781 -105.68667 792.73995
|
|
5980.0000 -110.29999 -104.69122 5.60877 2.31978 -105.91814 764.39740
|
|
5985.0000 -108.78946 -103.94080 4.84866 2.45210 -104.21936 898.29940
|
|
5990.0000 -109.44519 -104.64665 4.79854 2.46122 -104.10227 894.64914
|
|
5995.0000 -109.95356 -104.57508 5.37848 2.43194 -104.47817 847.87369
|
|
6000.0000 -109.69346 -103.69485 5.99861 2.44733 -104.28063 829.71997
|
|
MELTING PROCESS: loop number 25 T-loop= 921.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 921.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.71747 -0.76160 -0.53488
|
|
force_rgl> df(natom) 0.62378 -2.57871 1.12940
|
|
6005.0000 -110.03474 -104.59879 5.43596 2.47871 -103.87777 912.79140
|
|
6010.0000 -109.76014 -104.92530 4.83484 2.35729 -105.43650 820.77757
|
|
6015.0000 -109.12546 -104.52996 4.59550 2.44576 -104.30082 863.88672
|
|
6020.0000 -110.04246 -103.14253 6.89993 2.45734 -104.15209 870.15743
|
|
6025.0000 -109.61874 -102.83644 6.78231 2.54511 -103.02534 933.41110
|
|
6030.0000 -107.98155 -102.77157 5.20998 2.55332 -102.91994 958.04343
|
|
6035.0000 -108.64663 -102.95292 5.69371 2.55026 -102.95922 953.38233
|
|
6040.0000 -108.27345 -103.12967 5.14378 2.56253 -102.80161 968.47402
|
|
6045.0000 -109.01024 -104.39440 4.61584 2.49200 -103.70710 910.93150
|
|
6050.0000 -108.62910 -104.03358 4.59552 2.41497 -104.69601 882.42213
|
|
6055.0000 -108.63835 -103.54420 5.09415 2.48473 -103.80047 894.76821
|
|
6060.0000 -107.60719 -103.13864 4.46855 2.50436 -103.54848 907.54536
|
|
6065.0000 -107.60109 -102.70094 4.90015 2.57091 -102.69406 943.85078
|
|
6070.0000 -108.91578 -103.48556 5.43022 2.53371 -103.17158 923.18876
|
|
6075.0000 -108.70036 -104.32509 4.37527 2.47425 -103.93507 868.99065
|
|
6080.0000 -109.17363 -104.39895 4.77467 2.43841 -104.39516 881.30358
|
|
6085.0000 -109.08053 -103.40584 5.67470 2.48737 -103.76655 915.01459
|
|
6090.0000 -108.11895 -100.59328 7.52567 2.65048 -101.67251 1032.63586
|
|
6095.0000 -108.24567 -104.01903 4.22664 2.52383 -103.29851 925.43870
|
|
6100.0000 -109.97242 -104.30684 5.66558 2.47449 -103.93187 918.82943
|
|
6105.0000 -110.35586 -105.15326 5.20260 2.42718 -104.53931 857.89021
|
|
6110.0000 -108.79886 -103.67886 5.12000 2.42711 -104.54021 868.30785
|
|
6115.0000 -109.90598 -104.83585 5.07013 2.48057 -103.85384 851.08029
|
|
6120.0000 -108.76751 -103.34733 5.42018 2.46641 -104.03565 905.11082
|
|
6125.0000 -108.66465 -102.99695 5.66770 2.56991 -102.70693 962.98123
|
|
6130.0000 -106.83643 -101.88762 4.94881 2.58452 -102.51936 953.64096
|
|
6135.0000 -107.59399 -102.16204 5.43196 2.60565 -102.24803 995.52214
|
|
6140.0000 -109.64300 -103.08058 6.56241 2.58696 -102.48806 986.18538
|
|
6145.0000 -108.60158 -103.20213 5.39945 2.52103 -103.33441 920.11391
|
|
6150.0000 -108.97286 -102.73659 6.23626 2.52907 -103.23121 974.67412
|
|
6155.0000 -107.68143 -101.80007 5.88136 2.58939 -102.45684 966.45475
|
|
6160.0000 -108.10913 -102.57904 5.53009 2.56001 -102.83399 957.80963
|
|
6165.0000 -107.84988 -100.90646 6.94342 2.66313 -101.51008 1046.96132
|
|
6170.0000 -107.66598 -101.69706 5.96892 2.57642 -102.62332 954.35782
|
|
6175.0000 -108.68168 -101.35265 7.32903 2.62305 -102.02466 1025.71365
|
|
6180.0000 -108.92466 -103.03918 5.88549 2.64098 -101.79455 1022.01469
|
|
6185.0000 -110.38499 -102.17811 8.20688 2.59371 -102.40141 1005.74086
|
|
6190.0000 -109.33768 -104.07435 5.26332 2.54471 -103.03040 973.82575
|
|
6195.0000 -109.00475 -103.74314 5.26161 2.47926 -103.87071 891.09578
|
|
6200.0000 -109.02128 -104.21792 4.80336 2.49401 -103.68137 924.30092
|
|
6205.0000 -109.16746 -103.79986 5.36760 2.45929 -104.12704 857.61233
|
|
6210.0000 -107.42606 -101.53356 5.89249 2.58222 -102.54892 977.17572
|
|
6215.0000 -107.80512 -100.68580 7.11931 2.66101 -101.53728 1001.32982
|
|
6220.0000 -106.68350 -102.96155 3.72195 2.61164 -102.17121 986.91273
|
|
6225.0000 -107.86556 -102.80513 5.06043 2.64408 -101.75463 990.06788
|
|
6230.0000 -108.22719 -102.90645 5.32073 2.58724 -102.48436 989.43296
|
|
6235.0000 -109.09505 -103.54121 5.55384 2.52748 -103.25157 941.59951
|
|
6240.0000 -109.35081 -104.45992 4.89090 2.48384 -103.81191 906.74271
|
|
6245.0000 -110.50819 -104.15870 6.34949 2.44465 -104.31497 899.09937
|
|
6250.0000 -108.88274 -103.41896 5.46378 2.44912 -104.25768 871.66403
|
|
MELTING PROCESS: loop number 26 T-loop= 946.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 946.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.20059 -0.10698 -1.37607
|
|
force_rgl> df(natom) -3.01445 -2.49439 0.60457
|
|
6255.0000 -107.92447 -102.35680 5.56766 2.56656 -102.74987 950.40128
|
|
6260.0000 -107.85576 -102.02497 5.83079 2.58953 -102.45495 962.28645
|
|
6265.0000 -107.42949 -101.52963 5.89986 2.64479 -101.74552 998.61517
|
|
6270.0000 -106.70363 -102.06440 4.63924 2.63473 -101.87473 996.55250
|
|
6275.0000 -107.95703 -103.95938 3.99765 2.58343 -102.53329 995.67309
|
|
6280.0000 -109.14901 -103.98921 5.15980 2.47237 -103.95919 914.31627
|
|
6285.0000 -108.81188 -102.79343 6.01846 2.46991 -103.99076 845.69998
|
|
6290.0000 -108.63970 -104.01182 4.62788 2.53906 -103.10292 904.63870
|
|
6295.0000 -108.17466 -102.69307 5.48159 2.55411 -102.90975 971.03783
|
|
6300.0000 -108.64852 -103.15882 5.48970 2.53788 -103.11809 959.30178
|
|
6305.0000 -109.05083 -103.38853 5.66230 2.55659 -102.87789 964.07622
|
|
6310.0000 -107.88066 -101.51528 6.36538 2.59705 -102.35852 936.31274
|
|
6315.0000 -108.36471 -102.35967 6.00504 2.61593 -102.11607 999.25359
|
|
6320.0000 -108.22551 -103.05782 5.16769 2.56727 -102.74081 978.10210
|
|
6325.0000 -108.72021 -103.80295 4.91726 2.50756 -103.50737 932.00187
|
|
6330.0000 -109.83850 -103.29726 6.54124 2.47348 -103.94493 902.24037
|
|
6335.0000 -108.06171 -101.91079 6.15092 2.63657 -101.85111 1038.06010
|
|
6340.0000 -109.59153 -103.49688 6.09464 2.56926 -102.71525 976.72318
|
|
6345.0000 -109.11366 -104.34121 4.77245 2.55701 -102.87256 964.66137
|
|
6350.0000 -110.14873 -104.58924 5.55950 2.47896 -103.87455 885.70146
|
|
6355.0000 -109.32499 -103.89753 5.42746 2.40431 -104.83290 826.25877
|
|
6360.0000 -110.80373 -103.95095 6.85278 2.43041 -104.49781 892.89369
|
|
6365.0000 -107.86069 -102.79503 5.06566 2.52956 -103.22491 948.10357
|
|
6370.0000 -108.44451 -103.11378 5.33073 2.54726 -102.99765 945.00140
|
|
6375.0000 -107.17761 -102.06127 5.11634 2.60863 -102.20975 992.37514
|
|
6380.0000 -107.23499 -101.96592 5.26907 2.63641 -101.85317 983.53790
|
|
6385.0000 -108.08682 -100.87025 7.21657 2.69867 -101.05383 1107.02286
|
|
6390.0000 -109.85507 -103.94820 5.90688 2.56640 -102.75197 955.28158
|
|
6395.0000 -109.06670 -103.62592 5.44078 2.48420 -103.80723 892.51507
|
|
6400.0000 -107.22426 -102.47038 4.75388 2.58410 -102.52469 970.86159
|
|
6405.0000 -108.60903 -102.72786 5.88117 2.59360 -102.40272 971.90396
|
|
6410.0000 -109.18238 -103.17845 6.00392 2.56342 -102.79021 966.41322
|
|
6415.0000 -108.41754 -103.50479 4.91276 2.52744 -103.25220 888.90659
|
|
6420.0000 -108.86531 -103.01899 5.84632 2.56291 -102.79671 967.31310
|
|
6425.0000 -108.78524 -102.94873 5.83651 2.50985 -103.47790 903.75196
|
|
6430.0000 -108.26056 -102.93893 5.32164 2.49144 -103.71431 902.86870
|
|
6435.0000 -109.70119 -104.03588 5.66531 2.49066 -103.72437 897.21229
|
|
6440.0000 -108.74374 -103.31530 5.42844 2.51921 -103.35778 896.51385
|
|
6445.0000 -106.64059 -100.39029 6.25030 2.62310 -102.02406 990.28086
|
|
6450.0000 -107.45569 -101.14543 6.31026 2.74935 -100.40317 1097.68786
|
|
6455.0000 -108.35534 -100.44204 7.91329 2.70357 -100.99096 1059.67265
|
|
6460.0000 -108.16916 -100.70100 7.46816 2.75278 -100.35912 1074.22381
|
|
6465.0000 -107.41312 -101.33630 6.07683 2.62172 -102.04176 961.04296
|
|
6470.0000 -107.92822 -102.13832 5.78990 2.57713 -102.61425 946.27806
|
|
6475.0000 -108.24718 -103.54814 4.69904 2.58564 -102.50498 991.26027
|
|
6480.0000 -107.80036 -101.15246 6.64790 2.58847 -102.46867 949.52379
|
|
6485.0000 -107.30908 -99.74241 7.56667 2.73519 -100.58505 1046.55593
|
|
6490.0000 -109.30876 -103.59515 5.71360 2.66355 -101.50470 1040.48077
|
|
6495.0000 -109.51504 -103.78822 5.72682 2.48479 -103.79970 929.39856
|
|
6500.0000 -107.86327 -101.83980 6.02348 2.56636 -102.75244 944.25910
|
|
MELTING PROCESS: loop number 27 T-loop= 971.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 971.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.79102 -0.16116 -2.38488
|
|
force_rgl> df(natom) 1.78417 0.36670 -2.45448
|
|
6505.0000 -108.69561 -101.96863 6.72698 2.60778 -102.22067 998.44657
|
|
6510.0000 -108.53697 -103.03732 5.49965 2.54414 -103.03768 961.21904
|
|
6515.0000 -109.43005 -103.45418 5.97587 2.50897 -103.48922 946.09140
|
|
6520.0000 -109.19479 -103.31925 5.87554 2.49535 -103.66410 929.27757
|
|
6525.0000 -108.83780 -103.11163 5.72617 2.55653 -102.87865 962.77609
|
|
6530.0000 -107.52084 -101.44097 6.07987 2.59052 -102.44226 988.29617
|
|
6535.0000 -108.22680 -101.78891 6.43789 2.64381 -101.75809 1053.39247
|
|
6540.0000 -107.09739 -101.41376 5.68363 2.65459 -101.61971 1030.80593
|
|
6545.0000 -107.72096 -101.94445 5.77651 2.61199 -102.16665 1009.51407
|
|
6550.0000 -107.62741 -103.02198 4.60542 2.62487 -102.00137 982.83004
|
|
6555.0000 -108.94628 -103.79262 5.15367 2.49882 -103.61959 913.84211
|
|
6560.0000 -108.32939 -101.86995 6.45944 2.50816 -103.49966 935.78189
|
|
6565.0000 -109.17573 -102.90407 6.27166 2.67065 -101.41357 1037.99442
|
|
6570.0000 -107.42002 -101.70758 5.71244 2.61822 -102.08669 1014.83993
|
|
6575.0000 -107.47175 -100.92746 6.54429 2.67928 -101.30282 1097.06242
|
|
6580.0000 -106.75035 -101.14324 5.60711 2.61306 -102.15290 1003.65482
|
|
6585.0000 -109.59189 -103.51759 6.07431 2.57791 -102.60423 961.98268
|
|
6590.0000 -109.02189 -104.17292 4.84897 2.50110 -103.59026 887.95256
|
|
6595.0000 -108.93495 -104.08383 4.85112 2.46195 -104.09291 873.57672
|
|
6600.0000 -108.83905 -103.83218 5.00688 2.47859 -103.87928 862.24838
|
|
6605.0000 -109.13395 -104.48293 4.65102 2.42065 -104.62317 846.34084
|
|
6610.0000 -109.87665 -104.00386 5.87279 2.45458 -104.18751 868.49131
|
|
6615.0000 -107.87007 -102.20038 5.66968 2.51034 -103.47172 908.16408
|
|
6620.0000 -107.98703 -102.86100 5.12603 2.60526 -102.25311 977.05521
|
|
6625.0000 -107.49372 -102.24044 5.25327 2.57194 -102.68080 945.51654
|
|
6630.0000 -109.17663 -102.31105 6.86558 2.60586 -102.24530 983.74256
|
|
6635.0000 -107.69796 -102.56527 5.13270 2.56023 -102.83122 964.49857
|
|
6640.0000 -108.70866 -102.41487 6.29378 2.56385 -102.78473 929.88012
|
|
6645.0000 -109.07310 -103.62331 5.44979 2.58093 -102.56539 979.65384
|
|
6650.0000 -108.21249 -101.93138 6.28111 2.59061 -102.44118 960.72201
|
|
6655.0000 -108.50662 -103.72851 4.77811 2.55553 -102.89149 959.57574
|
|
6660.0000 -109.10484 -103.34928 5.75556 2.49906 -103.61647 931.50986
|
|
6665.0000 -109.64402 -103.16098 6.48305 2.52273 -103.31255 930.14883
|
|
6670.0000 -108.45995 -102.57583 5.88413 2.56582 -102.75941 997.24545
|
|
6675.0000 -108.79666 -102.98670 5.80996 2.57495 -102.64214 975.76578
|
|
6680.0000 -109.18243 -103.89662 5.28581 2.53942 -103.09839 935.73287
|
|
6685.0000 -109.52828 -103.64408 5.88420 2.46654 -104.03404 901.57449
|
|
6690.0000 -109.58776 -103.54398 6.04377 2.50960 -103.48115 953.69932
|
|
6695.0000 -108.62069 -103.74415 4.87653 2.49557 -103.66131 923.48377
|
|
6700.0000 -108.60713 -103.08895 5.51818 2.53169 -103.19757 945.62964
|
|
6705.0000 -109.29108 -102.93221 6.35887 2.53392 -103.16899 947.63538
|
|
6710.0000 -110.02210 -104.21408 5.80802 2.47181 -103.96628 877.87086
|
|
6715.0000 -110.24449 -105.01628 5.22821 2.45653 -104.16245 863.07616
|
|
6720.0000 -110.01703 -105.36401 4.65302 2.38514 -105.07898 812.20873
|
|
6725.0000 -109.14393 -103.53462 5.60931 2.45600 -104.16934 894.77220
|
|
6730.0000 -107.23278 -101.23888 5.99390 2.56666 -102.74867 954.57955
|
|
6735.0000 -107.42515 -102.07458 5.35057 2.68505 -101.22865 1042.15128
|
|
6740.0000 -106.38000 -100.36633 6.01367 2.68906 -101.17728 1048.73647
|
|
6745.0000 -108.58130 -101.95504 6.62626 2.67182 -101.39855 1043.44366
|
|
6750.0000 -108.72793 -102.07071 6.65722 2.65360 -101.63247 1042.46481
|
|
MELTING PROCESS: loop number 28 T-loop= 996.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 996.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.26451 1.14657 -0.67815
|
|
force_rgl> df(natom) 2.35186 -0.39316 1.71585
|
|
6755.0000 -109.25680 -102.63823 6.61856 2.55428 -102.90757 966.99523
|
|
6760.0000 -107.89445 -101.45125 6.44320 2.63867 -101.82420 1003.55598
|
|
6765.0000 -108.40339 -103.06323 5.34016 2.57477 -102.64448 949.57576
|
|
6770.0000 -108.07606 -102.85325 5.22281 2.53970 -103.09480 889.61182
|
|
6775.0000 -108.89287 -103.44301 5.44986 2.56590 -102.75833 966.73285
|
|
6780.0000 -107.26219 -102.14338 5.11881 2.53885 -103.10572 991.95106
|
|
6785.0000 -108.71797 -102.70658 6.01139 2.55691 -102.87373 921.44093
|
|
6790.0000 -108.42095 -102.77991 5.64104 2.53961 -103.09586 949.76647
|
|
6795.0000 -107.72433 -101.98334 5.74098 2.60795 -102.21856 991.26684
|
|
6800.0000 -108.14844 -102.05592 6.09251 2.63155 -101.91558 1015.95325
|
|
6805.0000 -108.21095 -103.00427 5.20668 2.64001 -101.80700 1037.35073
|
|
6810.0000 -106.44642 -100.70264 5.74378 2.62626 -101.98349 1014.91716
|
|
6815.0000 -108.38170 -102.09445 6.28726 2.63162 -101.91467 1040.45867
|
|
6820.0000 -106.32836 -99.25937 7.06899 2.70202 -101.01078 1075.23504
|
|
6825.0000 -106.60001 -100.68596 5.91405 2.80400 -99.70165 1139.19176
|
|
6830.0000 -108.00106 -101.65620 6.34485 2.69174 -101.14278 1048.42232
|
|
6835.0000 -108.21863 -101.69037 6.52826 2.67526 -101.35439 1067.59943
|
|
6840.0000 -107.64679 -101.53739 6.10940 2.67822 -101.31639 1033.42004
|
|
6845.0000 -109.68033 -103.53750 6.14284 2.53422 -103.16516 945.18157
|
|
6850.0000 -108.15675 -102.81741 5.33934 2.52913 -103.23049 964.62167
|
|
6855.0000 -108.09328 -103.26475 4.82853 2.54598 -103.01414 973.78189
|
|
6860.0000 -108.62256 -102.87508 5.74747 2.57876 -102.59333 962.43970
|
|
6865.0000 -109.93647 -104.15136 5.78511 2.43679 -104.41598 885.92069
|
|
6870.0000 -110.17166 -104.57704 5.59462 2.46684 -104.03013 884.41238
|
|
6875.0000 -108.33206 -102.22771 6.10435 2.48507 -103.79607 927.78778
|
|
6880.0000 -107.43056 -101.08200 6.34856 2.63410 -101.88282 1013.95637
|
|
6885.0000 -107.33587 -100.52395 6.81192 2.65823 -101.57302 1007.64442
|
|
6890.0000 -108.10456 -100.75959 7.34497 2.68386 -101.24402 1041.75041
|
|
6895.0000 -108.30078 -101.54646 6.75431 2.71440 -100.85196 1061.75312
|
|
6900.0000 -107.80133 -102.34052 5.46081 2.63350 -101.89046 998.32222
|
|
6905.0000 -108.80805 -102.11741 6.69064 2.61473 -102.13151 979.18773
|
|
6910.0000 -108.52567 -103.07751 5.44816 2.61740 -102.09726 1032.45748
|
|
6915.0000 -107.76858 -102.61794 5.15064 2.50031 -103.60046 911.53750
|
|
6920.0000 -108.17785 -102.60979 5.56805 2.56431 -102.77874 968.41137
|
|
6925.0000 -109.87598 -104.00180 5.87418 2.52955 -103.22504 918.90352
|
|
6930.0000 -110.48840 -105.21379 5.27461 2.49310 -103.69294 934.96762
|
|
6935.0000 -108.66954 -103.28587 5.38367 2.38860 -105.03464 815.51662
|
|
6940.0000 -107.80835 -101.57928 6.22906 2.62589 -101.98817 987.27030
|
|
6945.0000 -108.86712 -102.47166 6.39545 2.64647 -101.72395 1028.38578
|
|
6950.0000 -108.08310 -102.45996 5.62314 2.60821 -102.21524 983.22378
|
|
6955.0000 -108.39032 -103.02998 5.36035 2.63940 -101.81481 1051.77623
|
|
6960.0000 -108.56234 -102.25726 6.30508 2.58588 -102.50188 982.92934
|
|
6965.0000 -108.21745 -101.06289 7.15455 2.69878 -101.05239 1089.85303
|
|
6970.0000 -108.68871 -101.15051 7.53820 2.66727 -101.45702 1059.61551
|
|
6975.0000 -108.74951 -102.98129 5.76822 2.58611 -102.49886 985.50766
|
|
6980.0000 -107.83997 -102.83629 5.00368 2.54822 -102.98531 940.41056
|
|
6985.0000 -109.19682 -102.38406 6.81276 2.58175 -102.55486 981.49712
|
|
6990.0000 -107.75197 -102.34472 5.40724 2.58425 -102.52276 971.20451
|
|
6995.0000 -107.57815 -101.49429 6.08386 2.68735 -101.19916 1034.91330
|
|
7000.0000 -108.11737 -102.26316 5.85421 2.69965 -101.04125 1068.76486
|
|
MELTING PROCESS: loop number 29 T-loop= 1021.0000000000000
|
|
main_MD> interactions number 29 at Temperature= 1021.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.56916 0.16467 4.21218
|
|
force_rgl> df(natom) 1.36758 -0.84906 -0.25569
|
|
7005.0000 -108.80803 -102.21675 6.59128 2.60267 -102.28638 981.90570
|
|
7010.0000 -108.71692 -101.57809 7.13883 2.64693 -101.71805 1052.95705
|
|
7015.0000 -108.84285 -103.09673 5.74612 2.60472 -102.26006 984.03966
|
|
7020.0000 -108.98684 -102.54036 6.44649 2.61226 -102.16321 1016.84098
|
|
7025.0000 -109.42039 -104.18216 5.23823 2.46974 -103.99289 900.64517
|
|
7030.0000 -110.21508 -104.38097 5.83411 2.43241 -104.47212 924.35880
|
|
7035.0000 -108.41802 -103.38119 5.03683 2.46123 -104.10218 916.88222
|
|
7040.0000 -108.12263 -103.24742 4.87521 2.57264 -102.67187 916.08177
|
|
7045.0000 -110.18140 -104.89332 5.28808 2.53899 -103.10379 950.55470
|
|
7050.0000 -108.84499 -102.83552 6.00947 2.55079 -102.95234 940.24342
|
|
7055.0000 -108.71382 -103.16281 5.55101 2.53685 -103.13128 954.81757
|
|
7060.0000 -107.74291 -101.41047 6.33244 2.61577 -102.11820 1015.14031
|
|
7065.0000 -108.82403 -101.80096 7.02307 2.61590 -102.11643 1026.68698
|
|
7070.0000 -107.72364 -101.10122 6.62242 2.65417 -101.62510 996.27274
|
|
7075.0000 -107.67333 -101.66340 6.00993 2.66350 -101.50532 1033.09955
|
|
7080.0000 -106.64820 -99.40302 7.24519 2.71904 -100.79237 1070.18857
|
|
7085.0000 -108.78805 -102.19092 6.59713 2.76970 -100.14197 1145.83253
|
|
7090.0000 -107.66150 -102.30026 5.36124 2.60069 -102.31179 1005.83027
|
|
7095.0000 -107.45839 -102.65146 4.80693 2.61311 -102.15224 990.40016
|
|
7100.0000 -108.18039 -102.60870 5.57169 2.53498 -103.15537 923.09488
|
|
7105.0000 -109.52018 -102.84829 6.67189 2.56982 -102.70811 974.74107
|
|
7110.0000 -108.37363 -101.36922 7.00441 2.62463 -102.00438 1039.95232
|
|
7115.0000 -107.89638 -102.61527 5.28111 2.61957 -102.06936 995.81663
|
|
7120.0000 -108.30976 -102.08286 6.22690 2.60772 -102.22150 973.37828
|
|
7125.0000 -106.91436 -101.19524 5.71912 2.67238 -101.39136 1041.90467
|
|
7130.0000 -107.57638 -101.57593 6.00045 2.67006 -101.42113 1018.02147
|
|
7135.0000 -108.09893 -101.90739 6.19153 2.67304 -101.38288 1069.70930
|
|
7140.0000 -107.95968 -102.11636 5.84332 2.59252 -102.41663 1003.12089
|
|
7145.0000 -108.44196 -102.79494 5.64702 2.63326 -101.89362 1028.25396
|
|
7150.0000 -109.16800 -103.61159 5.55641 2.51743 -103.38064 943.41269
|
|
7155.0000 -109.58499 -103.83988 5.74511 2.52893 -103.23302 933.27662
|
|
7160.0000 -107.11747 -102.03525 5.08222 2.53085 -103.20840 895.36016
|
|
7165.0000 -106.99817 -101.21113 5.78704 2.59098 -102.43634 969.63183
|
|
7170.0000 -107.34812 -100.04835 7.29977 2.67776 -101.32230 1049.08690
|
|
7175.0000 -107.28381 -101.10361 6.18020 2.70295 -100.99892 1075.43522
|
|
7180.0000 -106.49178 -100.44934 6.04243 2.77527 -100.07045 1146.94649
|
|
7185.0000 -106.48235 -100.30284 6.17951 2.77347 -100.09357 1118.81290
|
|
7190.0000 -106.84468 -101.11326 5.73142 2.77295 -100.10021 1119.16649
|
|
7195.0000 -107.94529 -101.55019 6.39511 2.66442 -101.49356 1036.72747
|
|
7200.0000 -106.98325 -100.70009 6.28316 2.70632 -100.95566 1045.32687
|
|
7205.0000 -108.20980 -101.71812 6.49168 2.69524 -101.09788 1080.14061
|
|
7210.0000 -108.26348 -103.25644 5.00704 2.62611 -101.98540 1024.16136
|
|
7215.0000 -108.98729 -104.10555 4.88174 2.43437 -104.44694 862.65044
|
|
7220.0000 -108.38523 -102.87929 5.50594 2.51969 -103.35169 917.25509
|
|
7225.0000 -106.86884 -101.28426 5.58458 2.58626 -102.49703 943.07508
|
|
7230.0000 -108.12038 -102.82820 5.29217 2.58256 -102.54455 984.20715
|
|
7235.0000 -108.25404 -102.60037 5.65367 2.50874 -103.49227 877.45011
|
|
7240.0000 -109.12862 -102.20555 6.92307 2.61878 -102.07946 1026.40625
|
|
7245.0000 -109.12551 -103.24216 5.88335 2.53742 -103.12395 941.30697
|
|
7250.0000 -108.91782 -102.50923 6.40859 2.53391 -103.16902 908.29321
|
|
MELTING PROCESS: loop number 30 T-loop= 1046.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1046.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.12003 -2.40450 2.18932
|
|
force_rgl> df(natom) 1.44143 -1.70407 0.11734
|
|
7255.0000 -107.86732 -101.51464 6.35267 2.60759 -102.22318 968.57415
|
|
7260.0000 -108.08453 -100.78991 7.29462 2.68751 -101.19706 1051.09304
|
|
7265.0000 -109.04739 -101.77370 7.27369 2.70521 -100.96983 1085.07626
|
|
7270.0000 -109.26957 -104.10720 5.16237 2.48821 -103.75578 936.91982
|
|
7275.0000 -108.04241 -102.38837 5.65405 2.51643 -103.39352 915.71098
|
|
7280.0000 -106.91267 -99.56229 7.35039 2.65801 -101.57589 1038.89024
|
|
7285.0000 -106.69398 -100.64437 6.04961 2.80883 -99.63960 1141.66640
|
|
7290.0000 -107.74393 -101.63129 6.11263 2.74660 -100.43856 1131.58137
|
|
7295.0000 -107.83299 -101.70234 6.13065 2.67810 -101.31792 1061.13541
|
|
7300.0000 -108.21093 -101.74284 6.46810 2.67513 -101.35608 1064.93517
|
|
7305.0000 -108.27402 -103.02201 5.25201 2.59350 -102.40401 974.17077
|
|
7310.0000 -109.51720 -103.47114 6.04606 2.53199 -103.19369 900.89736
|
|
7315.0000 -107.34188 -101.66532 5.67655 2.56709 -102.74311 956.90894
|
|
7320.0000 -108.30402 -102.61412 5.68990 2.56030 -102.83034 949.76615
|
|
7325.0000 -108.76148 -103.16489 5.59659 2.55826 -102.85647 972.87576
|
|
7330.0000 -106.84110 -100.27158 6.56952 2.62258 -102.03077 999.90344
|
|
7335.0000 -108.06710 -102.27770 5.78940 2.70593 -100.96065 1016.67185
|
|
7340.0000 -108.59004 -101.48253 7.10751 2.57564 -102.63337 989.03913
|
|
7345.0000 -107.29082 -101.04065 6.25017 2.65038 -101.67382 1030.89099
|
|
7350.0000 -107.22845 -101.15072 6.07772 2.60895 -102.20574 1036.45177
|
|
7355.0000 -106.04243 -98.77494 7.26750 2.77025 -100.13489 1109.66430
|
|
7360.0000 -106.77013 -100.47220 6.29793 2.77970 -100.01351 1129.56848
|
|
7365.0000 -105.82716 -99.13403 6.69313 2.79751 -99.78495 1104.36299
|
|
7370.0000 -106.05807 -100.03941 6.01866 2.77908 -100.02148 1155.10500
|
|
7375.0000 -106.94969 -100.64384 6.30585 2.78549 -99.93919 1110.57088
|
|
7380.0000 -107.83136 -101.48753 6.34383 2.64849 -101.69804 1005.83019
|
|
7385.0000 -106.75979 -101.39262 5.36717 2.70231 -101.00713 1027.48913
|
|
7390.0000 -107.42519 -101.90739 5.51779 2.72182 -100.75661 1033.83283
|
|
7395.0000 -108.38374 -103.29852 5.08522 2.64263 -101.77332 1002.35342
|
|
7400.0000 -110.37887 -105.25276 5.12611 2.41974 -104.63476 850.11240
|
|
7405.0000 -108.62597 -103.57266 5.05331 2.50442 -103.54763 892.43101
|
|
7410.0000 -109.56071 -102.18315 7.37756 2.58326 -102.53545 976.46674
|
|
7415.0000 -108.37165 -102.86322 5.50843 2.65065 -101.67028 1010.01853
|
|
7420.0000 -107.17950 -101.57925 5.60025 2.57774 -102.60636 942.71261
|
|
7425.0000 -105.63335 -99.06707 6.56628 2.69992 -101.03785 1040.54165
|
|
7430.0000 -107.66258 -101.09535 6.56723 2.74261 -100.48968 1093.57597
|
|
7435.0000 -108.54081 -101.49179 7.04901 2.73186 -100.62773 1038.98719
|
|
7440.0000 -106.26250 -99.05233 7.21018 2.75665 -100.30950 1114.33902
|
|
7445.0000 -106.50442 -100.35705 6.14737 2.82000 -99.49614 1162.52254
|
|
7450.0000 -107.52496 -101.21946 6.30550 2.66962 -101.42684 1037.14238
|
|
7455.0000 -107.87846 -100.85006 7.02839 2.68738 -101.19885 1072.58971
|
|
7460.0000 -107.30395 -100.42641 6.87754 2.76307 -100.22705 1143.94202
|
|
7465.0000 -107.65930 -101.73196 5.92734 2.68389 -101.24362 1051.53489
|
|
7470.0000 -108.35110 -101.50837 6.84273 2.62123 -102.04809 967.61528
|
|
7475.0000 -107.56665 -101.53192 6.03473 2.65333 -101.63589 1008.43426
|
|
7480.0000 -106.96574 -100.94883 6.01690 2.68459 -101.23460 1079.18181
|
|
7485.0000 -104.78952 -97.87838 6.91114 2.83006 -99.36699 1165.55227
|
|
7490.0000 -106.52478 -99.72927 6.79551 2.89262 -98.56393 1201.13286
|
|
7495.0000 -106.14995 -99.90433 6.24562 2.69709 -101.07407 1031.19008
|
|
7500.0000 -107.34527 -101.59160 5.75367 2.72882 -100.66672 1033.46199
|
|
MELTING PROCESS: loop number 31 T-loop= 1071.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1071.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -9.18607 3.07674 -2.36871
|
|
force_rgl> df(natom) 3.21304 1.60146 -2.52969
|
|
7505.0000 -107.61734 -100.41116 7.20618 2.74317 -100.48253 1119.28341
|
|
7510.0000 -108.98006 -102.41242 6.56763 2.75499 -100.33080 1119.55353
|
|
7515.0000 -107.06566 -100.84498 6.22069 2.59985 -102.32251 1025.79143
|
|
7520.0000 -107.99290 -101.91874 6.07416 2.72663 -100.69495 1121.99391
|
|
7525.0000 -107.90319 -101.82929 6.07390 2.65969 -101.55425 1041.33592
|
|
7530.0000 -109.19912 -101.26947 7.92965 2.67199 -101.39631 1064.32363
|
|
7535.0000 -107.38101 -100.58875 6.79226 2.71288 -100.87141 1121.60466
|
|
7540.0000 -106.41464 -100.37134 6.04330 2.72701 -100.68999 1090.45167
|
|
7545.0000 -108.19374 -101.24508 6.94866 2.72093 -100.76804 1084.84311
|
|
7550.0000 -107.57707 -101.23161 6.34546 2.69881 -101.05204 1061.84021
|
|
7555.0000 -106.97199 -101.49204 5.47995 2.71778 -100.80847 1148.75595
|
|
7560.0000 -106.26617 -99.69678 6.56939 2.68812 -101.18924 1037.74026
|
|
7565.0000 -106.83346 -101.62971 5.20376 2.71438 -100.85214 1032.25505
|
|
7570.0000 -107.55725 -100.39606 7.16119 2.67627 -101.34143 1039.34849
|
|
7575.0000 -108.24359 -102.50669 5.73690 2.70895 -100.92184 1100.68885
|
|
7580.0000 -107.56966 -101.12964 6.44003 2.66045 -101.54453 1003.00268
|
|
7585.0000 -106.72710 -101.46189 5.26520 2.70762 -100.93899 1050.41115
|
|
7590.0000 -106.83390 -100.47979 6.35410 2.71530 -100.84030 1053.48677
|
|
7595.0000 -107.26973 -100.95718 6.31255 2.66413 -101.49730 1006.28058
|
|
7600.0000 -108.07782 -101.29374 6.78408 2.70601 -100.95960 1103.60955
|
|
7605.0000 -107.41457 -101.19157 6.22300 2.65432 -101.62328 1017.64859
|
|
7610.0000 -107.41135 -101.11809 6.29325 2.76915 -100.14904 1117.60432
|
|
7615.0000 -109.36277 -102.17854 7.18423 2.72022 -100.77720 1079.52740
|
|
7620.0000 -108.11721 -101.06363 7.05358 2.61282 -102.15604 1046.59758
|
|
7625.0000 -107.16171 -101.10604 6.05568 2.67825 -101.31595 1091.38720
|
|
7630.0000 -107.84440 -101.95829 5.88612 2.66529 -101.48244 1051.07324
|
|
7635.0000 -107.96648 -100.37100 7.59547 2.77779 -100.03806 1150.40421
|
|
7640.0000 -106.80103 -100.93572 5.86532 2.72424 -100.72552 1096.72171
|
|
7645.0000 -106.62133 -100.27238 6.34896 2.77831 -100.03145 1082.49573
|
|
7650.0000 -107.02923 -99.88819 7.14104 2.80057 -99.74565 1121.59926
|
|
7655.0000 -105.73742 -99.05004 6.68738 2.78517 -99.94329 1153.59363
|
|
7660.0000 -108.54907 -102.16635 6.38272 2.68709 -101.20251 1073.11895
|
|
7665.0000 -107.55534 -101.26439 6.29095 2.64811 -101.70291 1011.10339
|
|
7670.0000 -109.14013 -103.14168 5.99845 2.59776 -102.34934 1018.26980
|
|
7675.0000 -107.51942 -100.68697 6.83246 2.58485 -102.51504 957.38796
|
|
7680.0000 -107.39547 -100.92110 6.47436 2.71607 -100.83046 1085.80607
|
|
7685.0000 -108.71074 -102.69586 6.01488 2.63453 -101.87732 1008.65480
|
|
7690.0000 -107.95005 -101.75220 6.19786 2.55238 -102.93195 964.52336
|
|
7695.0000 -107.89565 -101.18285 6.71280 2.66930 -101.43092 1045.44691
|
|
7700.0000 -108.54183 -102.27937 6.26246 2.69437 -101.10903 1069.70766
|
|
7705.0000 -107.50922 -100.96062 6.54859 2.64779 -101.70704 1018.93917
|
|
7710.0000 -107.04949 -100.65383 6.39566 2.66315 -101.50990 1002.28936
|
|
7715.0000 -106.52773 -98.82718 7.70054 2.76657 -100.18211 1123.86960
|
|
7720.0000 -106.52245 -101.27274 5.24971 2.76536 -100.19771 1190.80479
|
|
7725.0000 -106.80626 -100.25572 6.55054 2.68063 -101.28545 1022.11211
|
|
7730.0000 -106.58299 -98.73051 7.85248 2.74576 -100.44934 1098.66305
|
|
7735.0000 -107.27703 -100.12034 7.15669 2.80319 -99.71203 1142.57029
|
|
7740.0000 -105.80368 -98.13937 7.66431 2.81395 -99.57385 1168.16700
|
|
7745.0000 -107.92898 -101.78622 6.14276 2.81003 -99.62420 1165.95395
|
|
7750.0000 -107.31795 -101.65919 5.65876 2.67066 -101.41346 1042.90240
|
|
MELTING PROCESS: loop number 32 T-loop= 1096.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1096.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.16623 -1.48821 1.85584
|
|
force_rgl> df(natom) 10.80795 9.12532 -4.24562
|
|
7755.0000 -106.78947 -99.57565 7.21381 2.72978 -100.65448 1100.82750
|
|
7760.0000 -106.93362 -98.87539 8.05823 2.79052 -99.87465 1127.34875
|
|
7765.0000 -106.50326 -100.76555 5.73771 2.77428 -100.08313 1080.27325
|
|
7770.0000 -107.16304 -100.05685 7.10620 2.79285 -99.84475 1115.56521
|
|
7775.0000 -106.79229 -101.68641 5.10589 2.68415 -101.24023 1066.79491
|
|
7780.0000 -107.84477 -101.00978 6.83499 2.65562 -101.60651 1043.09704
|
|
7785.0000 -107.91344 -101.78520 6.12824 2.64954 -101.68464 1032.52581
|
|
7790.0000 -106.66661 -99.69359 6.97301 2.70667 -100.95118 1074.10555
|
|
7795.0000 -107.63449 -101.10086 6.53363 2.68637 -101.21176 1043.79893
|
|
7800.0000 -106.21461 -100.96160 5.25301 2.70399 -100.98553 1078.09455
|
|
7805.0000 -108.80617 -100.50584 8.30033 2.79141 -99.86323 1138.46781
|
|
7810.0000 -107.12566 -99.83353 7.29213 2.77849 -100.02916 1118.94372
|
|
7815.0000 -107.55459 -100.47776 7.07684 2.77098 -100.12550 1122.23113
|
|
7820.0000 -107.92643 -100.49314 7.43329 2.70783 -100.93630 1095.10101
|
|
7825.0000 -108.09138 -102.41704 5.67434 2.66472 -101.48973 1075.46820
|
|
7830.0000 -106.69574 -100.53335 6.16239 2.68842 -101.18550 1049.60060
|
|
7835.0000 -105.97315 -99.60833 6.36482 2.70255 -101.00398 1076.51059
|
|
7840.0000 -106.18722 -99.27002 6.91720 2.78460 -99.95072 1098.66774
|
|
7845.0000 -104.40244 -97.89787 6.50457 2.85370 -99.06359 1189.89216
|
|
7850.0000 -106.94518 -99.68235 7.26283 2.90674 -98.38266 1225.06698
|
|
7855.0000 -107.57283 -101.35515 6.21767 2.71945 -100.78704 1076.84489
|
|
7860.0000 -107.96784 -100.57982 7.38802 2.71832 -100.80155 1085.25559
|
|
7865.0000 -107.71669 -100.28045 7.43624 2.70067 -101.02822 1084.85908
|
|
7870.0000 -105.99260 -99.92693 6.06567 2.82292 -99.45869 1175.80778
|
|
7875.0000 -107.94014 -101.07289 6.86725 2.73084 -100.64088 1094.37821
|
|
7880.0000 -108.43576 -102.98208 5.45368 2.62912 -101.94668 1017.15514
|
|
7885.0000 -109.45161 -102.91921 6.53239 2.56224 -102.80543 928.58474
|
|
7890.0000 -107.09513 -102.05737 5.03776 2.61558 -102.12052 1008.83661
|
|
7895.0000 -108.04345 -102.27679 5.76667 2.62347 -102.01922 1016.26098
|
|
7900.0000 -106.94708 -101.13109 5.81599 2.61098 -102.17958 1008.40308
|
|
7905.0000 -106.92180 -100.66598 6.25582 2.73270 -100.61695 1115.79828
|
|
7910.0000 -106.88413 -100.34378 6.54035 2.78977 -99.88426 1151.95423
|
|
7915.0000 -108.73734 -102.27025 6.46708 2.64709 -101.71603 1026.32799
|
|
7920.0000 -107.96380 -101.44987 6.51393 2.62056 -102.05660 1039.32626
|
|
7925.0000 -106.46311 -100.74002 5.72309 2.69694 -101.07600 1057.48426
|
|
7930.0000 -106.63445 -100.93714 5.69731 2.72161 -100.75936 1075.69949
|
|
7935.0000 -108.03157 -100.58530 7.44628 2.73383 -100.60252 1147.34851
|
|
7940.0000 -105.30610 -99.08178 6.22433 2.82910 -99.37942 1194.13917
|
|
7945.0000 -107.88248 -102.64260 5.23988 2.70632 -100.95559 1052.00545
|
|
7950.0000 -105.77715 -98.90643 6.87072 2.70836 -100.92947 1094.34945
|
|
7955.0000 -107.11806 -101.11794 6.00012 2.74243 -100.49202 1086.67268
|
|
7960.0000 -106.56645 -100.16594 6.40052 2.72389 -100.73011 1085.44152
|
|
7965.0000 -105.59663 -99.23022 6.36641 2.75603 -100.31747 1099.75719
|
|
7970.0000 -107.80730 -101.63701 6.17029 2.73581 -100.57698 1087.87274
|
|
7975.0000 -107.25302 -101.50430 5.74871 2.67905 -101.30571 1052.32093
|
|
7980.0000 -107.51693 -101.45201 6.06492 2.67880 -101.30896 1046.49673
|
|
7985.0000 -107.97755 -100.57592 7.40163 2.67770 -101.32310 1053.26485
|
|
7990.0000 -107.99736 -102.85780 5.13956 2.66227 -101.52110 1040.84984
|
|
7995.0000 -107.56377 -101.93707 5.62669 2.62125 -102.04783 1016.21548
|
|
8000.0000 -106.14226 -100.81563 5.32663 2.66701 -101.46025 1039.41324
|
|
MELTING PROCESS: loop number 33 T-loop= 1121.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1121.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -6.28388 0.82330 -5.52329
|
|
force_rgl> df(natom) 1.42203 2.51539 -1.28981
|
|
8005.0000 -105.11315 -97.98787 7.12528 2.75322 -100.35354 1091.88055
|
|
8010.0000 -105.35256 -97.45439 7.89817 2.93157 -98.06381 1248.22766
|
|
8015.0000 -106.96490 -99.53359 7.43131 2.85604 -99.03352 1206.36484
|
|
8020.0000 -108.34349 -100.83737 7.50612 2.83472 -99.30722 1183.57510
|
|
8025.0000 -107.96033 -102.70482 5.25551 2.59126 -102.43284 1013.87879
|
|
8030.0000 -107.29638 -101.78127 5.51511 2.63115 -101.92062 1034.19134
|
|
8035.0000 -105.76060 -100.14927 5.61133 2.64580 -101.73264 1039.55676
|
|
8040.0000 -106.91513 -99.17572 7.73941 2.79734 -99.78713 1125.55388
|
|
8045.0000 -107.69406 -101.26934 6.42471 2.82782 -99.39581 1116.81664
|
|
8050.0000 -104.87727 -97.26230 7.61497 2.90398 -98.41806 1255.07157
|
|
8055.0000 -107.48153 -98.87520 8.60634 2.90815 -98.36447 1213.62180
|
|
8060.0000 -106.53365 -99.38936 7.14429 2.89099 -98.58481 1220.09192
|
|
8065.0000 -105.95999 -98.24813 7.71186 2.85728 -99.01763 1207.22409
|
|
8070.0000 -106.58691 -100.43286 6.15405 2.80912 -99.63592 1131.81604
|
|
8075.0000 -104.88522 -99.29827 5.58695 2.76988 -100.13962 1099.32638
|
|
8080.0000 -107.20448 -100.24554 6.95894 2.76405 -100.21450 1032.09820
|
|
8085.0000 -107.28671 -100.31217 6.97454 2.83532 -99.29946 1162.16612
|
|
8090.0000 -106.55932 -100.66366 5.89566 2.80391 -99.70278 1134.79946
|
|
8095.0000 -107.69986 -101.12724 6.57261 2.71423 -100.85411 1047.05232
|
|
8100.0000 -105.65370 -99.28212 6.37158 2.79732 -99.78731 1138.41723
|
|
8105.0000 -105.63085 -99.87781 5.75304 2.77082 -100.12751 1114.87681
|
|
8110.0000 -106.41969 -100.81588 5.60381 2.74268 -100.48887 1054.26305
|
|
8115.0000 -106.68370 -100.09287 6.59082 2.80812 -99.64864 1092.39046
|
|
8120.0000 -106.90183 -99.01489 7.88694 2.82488 -99.43350 1147.03923
|
|
8125.0000 -106.96100 -99.64405 7.31695 2.85050 -99.10460 1198.39613
|
|
8130.0000 -106.86978 -98.13060 8.73918 2.82249 -99.46421 1154.46471
|
|
8135.0000 -108.02344 -101.58546 6.43798 2.79599 -99.80449 1104.34573
|
|
8140.0000 -107.64213 -100.66886 6.97327 2.64158 -101.78678 996.16968
|
|
8145.0000 -106.66249 -100.65468 6.00782 2.67982 -101.29579 1100.10029
|
|
8150.0000 -104.86759 -98.11355 6.75404 2.91647 -98.25767 1259.53376
|
|
8155.0000 -105.99654 -99.53922 6.45731 2.85286 -99.07431 1171.85311
|
|
8160.0000 -107.16226 -100.86844 6.29383 2.76017 -100.26425 1102.90944
|
|
8165.0000 -107.14139 -99.99550 7.14589 2.77613 -100.05936 1076.78385
|
|
8170.0000 -106.07428 -99.23912 6.83515 2.78687 -99.92148 1106.42460
|
|
8175.0000 -106.63988 -101.84361 4.79628 2.69091 -101.15350 1048.62278
|
|
8180.0000 -107.46141 -102.00079 5.46062 2.66324 -101.50876 1021.64073
|
|
8185.0000 -109.24654 -101.46198 7.78456 2.70761 -100.93904 1065.52099
|
|
8190.0000 -107.14008 -100.57433 6.56575 2.69801 -101.06230 1063.00694
|
|
8195.0000 -106.87955 -101.01412 5.86542 2.64503 -101.74247 1009.85785
|
|
8200.0000 -107.60855 -100.96029 6.64827 2.69263 -101.13144 1084.40490
|
|
8205.0000 -107.23493 -101.07982 6.15511 2.70604 -100.95921 1090.30264
|
|
8210.0000 -106.65043 -98.98598 7.66445 2.75387 -100.34518 1148.89408
|
|
8215.0000 -104.70452 -98.56577 6.13874 2.90631 -98.38814 1261.24338
|
|
8220.0000 -107.87191 -102.03767 5.83423 2.82231 -99.46657 1160.88758
|
|
8225.0000 -104.15634 -98.01342 6.14292 2.72740 -100.68506 1109.37121
|
|
8230.0000 -106.53422 -99.97083 6.56339 2.77808 -100.03431 1125.17561
|
|
8235.0000 -107.19948 -101.75228 5.44720 2.75746 -100.29906 1111.67353
|
|
8240.0000 -108.60877 -101.66979 6.93898 2.67657 -101.33759 1083.11207
|
|
8245.0000 -105.89899 -100.35729 5.54169 2.71311 -100.86851 1034.25814
|
|
8250.0000 -108.15918 -101.78119 6.37800 2.69455 -101.10672 1054.32547
|
|
MELTING PROCESS: loop number 34 T-loop= 1146.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1146.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.25984 -1.76230 -1.00570
|
|
force_rgl> df(natom) -3.32805 -0.32530 -0.10030
|
|
8255.0000 -107.60091 -102.71987 4.88104 2.62742 -101.96861 1004.75643
|
|
8260.0000 -108.64433 -103.15627 5.48807 2.50626 -103.52404 924.49705
|
|
8265.0000 -107.37813 -100.74256 6.63557 2.67897 -101.30673 1019.10152
|
|
8270.0000 -106.93552 -101.86957 5.06595 2.70759 -100.93936 1099.34543
|
|
8275.0000 -106.42122 -100.80372 5.61750 2.66790 -101.44890 1070.60126
|
|
8280.0000 -107.91845 -101.75080 6.16764 2.68338 -101.25013 1070.61204
|
|
8285.0000 -107.40539 -99.99617 7.40923 2.73842 -100.54356 1101.70205
|
|
8290.0000 -106.06563 -100.05956 6.00607 2.76685 -100.17854 1110.93082
|
|
8295.0000 -106.96224 -100.43190 6.53034 2.79621 -99.80157 1151.60025
|
|
8300.0000 -105.98906 -100.10007 5.88898 2.75745 -100.29922 1126.92602
|
|
8305.0000 -105.38559 -98.64242 6.74317 2.85594 -99.03476 1193.03813
|
|
8310.0000 -106.70243 -100.07831 6.62411 2.82471 -99.43568 1169.81028
|
|
8315.0000 -107.98167 -100.85040 7.13126 2.70864 -100.92584 1102.82735
|
|
8320.0000 -106.74158 -100.68614 6.05545 2.68468 -101.23344 1064.94994
|
|
8325.0000 -106.77654 -99.65871 7.11783 2.74485 -100.46098 1102.94034
|
|
8330.0000 -107.26977 -99.02774 8.24203 2.80281 -99.71683 1113.90409
|
|
8335.0000 -106.66573 -100.76540 5.90034 2.74865 -100.41220 1095.29207
|
|
8340.0000 -106.61306 -98.95090 7.66216 2.82326 -99.45435 1194.85900
|
|
8345.0000 -105.57678 -97.60796 7.96882 2.98250 -97.40995 1287.09339
|
|
8350.0000 -106.69378 -100.03349 6.66029 2.82425 -99.44158 1187.41740
|
|
8355.0000 -106.58931 -99.66172 6.92759 2.84770 -99.14051 1178.69346
|
|
8360.0000 -107.82653 -101.45730 6.36923 2.73907 -100.53522 1065.56533
|
|
8365.0000 -105.59959 -98.74362 6.85597 2.82905 -99.37995 1204.76510
|
|
8370.0000 -105.18005 -97.42139 7.75866 2.95549 -97.75673 1262.02223
|
|
8375.0000 -106.38641 -100.62882 5.75759 2.87714 -98.76265 1213.05476
|
|
8380.0000 -107.23809 -99.27944 7.95865 2.79347 -99.83683 1155.81511
|
|
8385.0000 -107.95953 -101.19127 6.76827 2.72417 -100.72650 1113.97377
|
|
8390.0000 -106.27192 -100.15886 6.11305 2.78073 -100.00036 1125.02479
|
|
8395.0000 -106.72436 -98.86212 7.86224 2.90462 -98.40976 1260.25115
|
|
8400.0000 -106.52225 -97.79363 8.72862 2.84172 -99.21740 1211.15894
|
|
8405.0000 -106.01838 -98.92702 7.09135 2.85095 -99.09884 1202.54432
|
|
8410.0000 -104.53615 -97.90297 6.63318 2.91627 -98.26022 1258.76510
|
|
8415.0000 -104.43730 -97.77065 6.66665 2.92180 -98.18921 1218.70730
|
|
8420.0000 -105.64086 -98.82928 6.81158 2.87291 -98.81692 1160.74006
|
|
8425.0000 -104.99518 -99.20356 5.79162 2.85983 -98.98482 1180.86509
|
|
8430.0000 -107.81510 -101.17233 6.64277 2.76659 -100.18194 1157.41666
|
|
8435.0000 -107.32173 -99.22326 8.09848 2.76425 -100.21187 1144.28335
|
|
8440.0000 -105.86826 -99.69866 6.16960 2.84351 -99.19434 1185.10285
|
|
8445.0000 -107.37020 -99.16519 8.20501 2.80192 -99.72834 1114.88175
|
|
8450.0000 -106.41243 -99.18341 7.22903 2.78733 -99.91559 1151.78314
|
|
8455.0000 -105.49372 -99.78502 5.70871 2.78487 -99.94716 1086.11540
|
|
8460.0000 -106.88569 -99.14060 7.74509 2.81375 -99.57649 1176.17627
|
|
8465.0000 -109.15002 -101.13639 8.01364 2.80621 -99.67322 1145.96529
|
|
8470.0000 -108.30653 -101.50099 6.80554 2.62251 -102.03163 1037.55753
|
|
8475.0000 -107.11243 -100.01367 7.09876 2.74406 -100.47117 1110.04173
|
|
8480.0000 -106.64392 -99.70928 6.93464 2.78325 -99.96798 1141.53807
|
|
8485.0000 -106.86059 -100.67823 6.18235 2.84249 -99.20745 1192.68867
|
|
8490.0000 -105.61562 -99.48276 6.13287 2.79351 -99.83621 1148.84603
|
|
8495.0000 -106.30203 -99.42231 6.87972 2.84394 -99.18890 1201.88937
|
|
8500.0000 -105.82865 -100.25901 5.56964 2.79831 -99.77464 1120.99348
|
|
MELTING PROCESS: loop number 35 T-loop= 1171.0000000000000
|
|
main_MD> interactions number 35 at Temperature= 1171.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.30630 2.20649 -0.53832
|
|
force_rgl> df(natom) -2.95511 -3.50630 -1.12023
|
|
8505.0000 -106.45097 -98.98341 7.46756 2.82858 -99.38603 1103.65561
|
|
8510.0000 -105.26192 -98.96676 6.29516 2.82172 -99.47408 1156.90351
|
|
8515.0000 -104.97189 -97.38560 7.58629 2.92505 -98.14747 1256.52448
|
|
8520.0000 -103.94289 -95.29045 8.65245 3.06476 -96.35391 1338.28759
|
|
8525.0000 -105.64268 -98.58619 7.05649 3.00505 -97.12044 1296.13088
|
|
8530.0000 -106.46253 -99.23737 7.22515 2.83016 -99.36570 1170.43827
|
|
8535.0000 -106.73640 -100.53189 6.20451 2.75359 -100.34876 1119.75383
|
|
8540.0000 -105.62697 -99.98420 5.64278 2.74469 -100.46304 1102.16257
|
|
8545.0000 -107.03049 -100.32388 6.70661 2.69306 -101.12592 1098.81395
|
|
8550.0000 -107.98684 -100.21752 7.76932 2.80726 -99.65972 1157.09674
|
|
8555.0000 -107.93703 -102.13840 5.79863 2.66890 -101.43610 1026.31565
|
|
8560.0000 -107.11380 -100.22719 6.88661 2.66130 -101.53355 1025.85548
|
|
8565.0000 -105.70481 -99.13218 6.57262 2.84851 -99.13016 1205.72825
|
|
8570.0000 -106.52434 -100.57589 5.94845 2.77322 -100.09681 1126.70811
|
|
8575.0000 -105.18081 -98.24867 6.93215 2.90688 -98.38084 1218.52957
|
|
8580.0000 -104.92703 -97.63289 7.29415 2.92224 -98.18362 1225.49681
|
|
8585.0000 -108.62498 -99.62267 9.00231 2.96360 -97.65262 1253.24565
|
|
8590.0000 -106.83542 -100.31823 6.51719 2.77216 -100.11041 1114.73648
|
|
8595.0000 -106.65821 -100.19439 6.46381 2.81893 -99.50994 1132.42383
|
|
8600.0000 -108.44459 -101.73651 6.70808 2.76177 -100.24372 1083.00699
|
|
8605.0000 -105.10523 -97.53233 7.57290 2.85386 -99.06148 1177.25724
|
|
8610.0000 -105.72051 -98.58249 7.13802 2.90013 -98.46747 1247.46619
|
|
8615.0000 -105.70515 -100.31565 5.38950 2.79281 -99.84525 1116.96721
|
|
8620.0000 -106.96407 -100.11972 6.84435 2.79189 -99.85709 1119.47622
|
|
8625.0000 -105.72930 -98.31490 7.41439 2.84229 -99.20996 1187.43809
|
|
8630.0000 -106.28031 -98.98517 7.29514 2.89225 -98.56858 1234.24833
|
|
8635.0000 -106.81429 -100.74307 6.07122 2.83560 -99.29589 1229.01715
|
|
8640.0000 -106.54619 -100.65026 5.89593 2.71938 -100.78794 1127.48378
|
|
8645.0000 -103.86487 -98.46153 5.40334 2.87523 -98.78714 1157.56557
|
|
8650.0000 -106.89539 -99.95433 6.94106 2.81201 -99.59875 1080.06401
|
|
8655.0000 -104.89491 -98.70372 6.19119 2.84604 -99.16182 1166.93993
|
|
8660.0000 -104.68833 -97.73566 6.95268 2.91004 -98.34024 1200.62102
|
|
8665.0000 -106.37477 -99.12343 7.25135 2.92219 -98.18427 1292.60207
|
|
8670.0000 -107.87602 -102.01666 5.85936 2.76690 -100.17789 1112.42285
|
|
8675.0000 -106.26046 -99.59867 6.66179 2.80948 -99.63124 1122.91593
|
|
8680.0000 -104.90416 -99.17864 5.72552 2.89083 -98.58685 1142.33322
|
|
8685.0000 -105.27407 -98.22044 7.05363 2.95704 -97.73681 1276.84690
|
|
8690.0000 -104.66594 -98.23217 6.43377 2.90508 -98.40395 1250.72798
|
|
8695.0000 -106.00489 -98.78006 7.22483 2.92227 -98.18324 1236.46189
|
|
8700.0000 -106.18794 -99.46812 6.71982 2.78694 -99.92056 1154.91254
|
|
8705.0000 -106.75012 -99.90449 6.84563 2.85364 -99.06427 1160.20588
|
|
8710.0000 -104.93413 -99.22080 5.71333 2.77457 -100.07948 1148.47981
|
|
8715.0000 -106.87608 -98.61412 8.26196 2.84467 -99.17950 1163.08664
|
|
8720.0000 -106.14156 -99.13204 7.00952 2.86154 -98.96289 1179.55860
|
|
8725.0000 -107.08772 -98.71967 8.36805 2.89139 -98.57970 1229.70489
|
|
8730.0000 -106.05562 -97.87179 8.18384 2.93810 -97.97996 1261.04322
|
|
8735.0000 -105.50096 -97.32072 8.18023 2.97523 -97.50336 1305.95053
|
|
8740.0000 -104.89420 -97.35123 7.54297 2.87690 -98.76569 1176.84524
|
|
8745.0000 -105.27893 -99.24074 6.03820 2.89950 -98.47552 1148.31775
|
|
8750.0000 -104.71578 -97.99805 6.71773 2.80754 -99.65613 1110.26907
|
|
MELTING PROCESS: loop number 36 T-loop= 1196.0000000000000
|
|
main_MD> interactions number 36 at Temperature= 1196.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.27052 0.02090 -1.11562
|
|
force_rgl> df(natom) -0.68249 -4.37635 3.91954
|
|
8755.0000 -106.67482 -97.97477 8.70005 2.96452 -97.64086 1239.38447
|
|
8760.0000 -105.36842 -97.34426 8.02416 2.94389 -97.90560 1271.81230
|
|
8765.0000 -106.03760 -98.41056 7.62703 2.93569 -98.01097 1224.00016
|
|
8770.0000 -106.71563 -100.45612 6.25951 2.83125 -99.35178 1120.09619
|
|
8775.0000 -107.10277 -100.40880 6.69397 2.71411 -100.85560 1078.11337
|
|
8780.0000 -105.36728 -99.37707 5.99022 2.75883 -100.28149 1131.77469
|
|
8785.0000 -104.56615 -96.82058 7.74557 2.96282 -97.66259 1287.44416
|
|
8790.0000 -105.97901 -99.79219 6.18681 2.96477 -97.63757 1295.23746
|
|
8795.0000 -104.26514 -97.89915 6.36598 2.89902 -98.48175 1210.25260
|
|
8800.0000 -104.04423 -98.41829 5.62595 2.88473 -98.66520 1194.30480
|
|
8805.0000 -106.77968 -98.58786 8.19182 2.88177 -98.70313 1203.57194
|
|
8810.0000 -106.28480 -98.80829 7.47651 2.89621 -98.51774 1205.61656
|
|
8815.0000 -106.16701 -100.50725 5.65975 2.77949 -100.01629 1172.43307
|
|
8820.0000 -106.34294 -97.62846 8.71448 2.86281 -98.94660 1232.52816
|
|
8825.0000 -106.76244 -99.83919 6.92326 2.85369 -99.06372 1198.48322
|
|
8830.0000 -103.51596 -97.19942 6.31654 2.92551 -98.14159 1207.25693
|
|
8835.0000 -103.79020 -97.59040 6.19980 2.92303 -98.17344 1215.19024
|
|
8840.0000 -106.76907 -100.25162 6.51745 2.82579 -99.42180 1107.41121
|
|
8845.0000 -106.05904 -97.43655 8.62249 2.89243 -98.56625 1198.65042
|
|
8850.0000 -105.86349 -97.13411 8.72937 3.06849 -96.30605 1356.26233
|
|
8855.0000 -104.73731 -96.49133 8.24597 2.97049 -97.56414 1265.63621
|
|
8860.0000 -105.25360 -98.05599 7.19761 2.91328 -98.29864 1239.92176
|
|
8865.0000 -106.18011 -99.64707 6.53304 2.85737 -99.01643 1205.57275
|
|
8870.0000 -105.94408 -98.49224 7.45184 2.82825 -99.39029 1157.83687
|
|
8875.0000 -106.92491 -99.96318 6.96173 2.84847 -99.13062 1190.76043
|
|
8880.0000 -106.79739 -99.88175 6.91564 2.82648 -99.41298 1147.38650
|
|
8885.0000 -105.49356 -98.94972 6.54384 2.83191 -99.34330 1175.29681
|
|
8890.0000 -105.86919 -98.76319 7.10600 2.86256 -98.94975 1152.88975
|
|
8895.0000 -104.84094 -98.63952 6.20142 2.84951 -99.11737 1187.45651
|
|
8900.0000 -105.88345 -98.29470 7.58875 2.92253 -98.17987 1226.83340
|
|
8905.0000 -105.21766 -98.78861 6.42905 2.92940 -98.09166 1241.04174
|
|
8910.0000 -106.09685 -99.00146 7.09539 2.86043 -98.97709 1184.08191
|
|
8915.0000 -106.65276 -100.66167 5.99109 2.79530 -99.81323 1184.82857
|
|
8920.0000 -107.37290 -100.65004 6.72286 2.75785 -100.29403 1150.82061
|
|
8925.0000 -106.71132 -100.11642 6.59490 2.77244 -100.10682 1127.15728
|
|
8930.0000 -107.66930 -102.29031 5.37899 2.65930 -101.55932 1057.47274
|
|
8935.0000 -106.43354 -99.17633 7.25720 2.75929 -100.27558 1130.87655
|
|
8940.0000 -106.28702 -99.84768 6.43934 2.80907 -99.63653 1137.67052
|
|
8945.0000 -105.12658 -99.15672 5.96985 2.82268 -99.46183 1139.33787
|
|
8950.0000 -105.36579 -97.73825 7.62754 2.92459 -98.15344 1252.67809
|
|
8955.0000 -105.27602 -98.93533 6.34069 2.90995 -98.34145 1211.53494
|
|
8960.0000 -104.95855 -98.13186 6.82669 2.89912 -98.48041 1214.78114
|
|
8965.0000 -104.49489 -96.70130 7.79359 2.99343 -97.26968 1272.87867
|
|
8970.0000 -107.45173 -98.69456 8.75716 2.98183 -97.41860 1260.11816
|
|
8975.0000 -104.90128 -98.15447 6.74681 2.91980 -98.21488 1235.90166
|
|
8980.0000 -106.47540 -99.57306 6.90234 2.87424 -98.79980 1215.32651
|
|
8985.0000 -105.86789 -99.80967 6.05822 2.79688 -99.79298 1148.15531
|
|
8990.0000 -104.16307 -95.87966 8.28341 2.94079 -97.94551 1213.54574
|
|
8995.0000 -105.25720 -99.93592 5.32128 2.90419 -98.41530 1208.35123
|
|
9000.0000 -105.39893 -99.40126 5.99767 2.83305 -99.32859 1164.19759
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 8 [min], 49.3139446 [s].
|
|
main_MD> Deallocating global variables
|