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_44.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 = 44 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: 44 4400
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main_MD> Size of nv and nvoiz: 44 4400
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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 = 44
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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> -8.7214723855763316E-004 -0.13775451730170571 -9.7814425886978473E-002 initial drift of cluster / NP1 for coalescence
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init> 0.37963250186154957 0.35744030685168943 0.33305608358507643 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8565139096546957E-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) 0.51571 2.74656 2.02272
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force_rgl> df(natom) -0.85652 -2.86146 -2.39560
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preparo> THERMALIZATION PROCESS AT 300.04161607789860
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -108.19252150905471 1.5717591449348887 -109.76428065398960 3.7713518486620162E-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= 324.00000000000000
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main_MD> interactions number 1 at Temperature= 324.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.31607 0.30790 0.35848
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force_rgl> df(natom) 0.31381 -0.30239 0.09147
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5.0000 -110.12956 -108.34199 1.78757 1.71709 -108.39924 304.10744
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10.0000 -110.18216 -108.09201 2.09014 1.72760 -108.26834 315.95995
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15.0000 -110.11292 -108.64792 1.46500 1.68398 -108.81194 271.35723
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20.0000 -110.12563 -108.28732 1.83830 1.71301 -108.45009 300.14742
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25.0000 -110.09330 -108.42099 1.67231 1.75897 -107.87735 341.56763
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30.0000 -110.32609 -108.40789 1.91820 1.70924 -108.49709 292.54263
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35.0000 -110.43300 -108.55554 1.87745 1.72319 -108.32326 307.96381
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40.0000 -109.96694 -108.07789 1.88905 1.73853 -108.13213 322.70110
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45.0000 -109.70988 -107.61281 2.09707 1.76530 -107.79840 354.98532
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50.0000 -110.37211 -108.40824 1.96387 1.73638 -108.15882 320.06431
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55.0000 -110.04970 -108.58985 1.45985 1.69641 -108.65699 283.74282
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60.0000 -110.12130 -108.35853 1.76277 1.70257 -108.58023 286.30848
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65.0000 -110.46246 -108.63098 1.83148 1.72487 -108.30232 303.34605
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70.0000 -109.55967 -108.02864 1.53104 1.72105 -108.34993 301.65527
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75.0000 -109.83545 -108.28237 1.55307 1.72034 -108.35874 293.47264
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80.0000 -109.80303 -107.63934 2.16369 1.74153 -108.09473 318.49752
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85.0000 -110.21198 -108.30465 1.90733 1.75420 -107.93682 318.07184
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90.0000 -110.19398 -108.48200 1.71198 1.72651 -108.28187 287.12811
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95.0000 -109.73368 -108.02809 1.70559 1.72383 -108.31530 280.67253
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100.0000 -109.02449 -107.46981 1.55468 1.78336 -107.57335 341.48192
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105.0000 -109.33198 -107.51123 1.82075 1.79135 -107.47382 355.04357
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110.0000 -109.67838 -108.19906 1.47931 1.76963 -107.74448 328.58474
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115.0000 -109.74750 -108.22813 1.51937 1.72345 -108.32003 281.69780
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120.0000 -110.08152 -108.23010 1.85142 1.73884 -108.12819 295.13955
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125.0000 -109.86587 -108.12983 1.73604 1.73735 -108.14674 294.52322
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130.0000 -109.32884 -107.50562 1.82322 1.74939 -107.99677 304.65515
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135.0000 -109.81490 -108.04125 1.77364 1.76682 -107.77944 326.95173
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140.0000 -109.97865 -107.98277 1.99588 1.74039 -108.10884 298.70255
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145.0000 -109.62188 -107.89327 1.72861 1.74437 -108.05925 299.29799
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150.0000 -109.46477 -107.53314 1.93163 1.77384 -107.69205 336.85043
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155.0000 -109.70748 -107.69810 2.00938 1.78056 -107.60820 335.50643
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160.0000 -109.62808 -107.98671 1.64137 1.75503 -107.92638 321.69534
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165.0000 -109.54864 -107.43454 2.11410 1.77860 -107.63267 335.95571
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170.0000 -109.34287 -107.46094 1.88193 1.78976 -107.49352 347.62965
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175.0000 -109.53950 -107.82824 1.71126 1.78494 -107.55371 343.63048
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180.0000 -109.65301 -107.79990 1.85311 1.75970 -107.86827 314.72626
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185.0000 -109.96423 -108.23278 1.73146 1.74486 -108.05324 306.29286
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190.0000 -109.06844 -107.38043 1.68801 1.75986 -107.86626 319.82317
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195.0000 -109.54012 -107.42566 2.11446 1.80601 -107.29100 358.64284
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200.0000 -109.66650 -107.47292 2.19358 1.76861 -107.75717 311.84974
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205.0000 -109.68869 -107.32005 2.36864 1.79239 -107.46075 345.76637
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210.0000 -108.98472 -107.30769 1.67704 1.80749 -107.27257 353.88624
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215.0000 -109.46950 -107.46413 2.00537 1.80519 -107.30128 361.67322
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220.0000 -109.97201 -108.27264 1.69938 1.78173 -107.59364 345.17868
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225.0000 -110.28331 -108.56634 1.71697 1.73416 -108.18655 305.66534
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230.0000 -109.93299 -108.15843 1.77456 1.71819 -108.38560 308.85703
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235.0000 -109.93465 -108.20860 1.72605 1.74417 -108.06178 328.37316
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240.0000 -109.93851 -108.10263 1.83587 1.73281 -108.20332 307.14270
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245.0000 -109.92504 -108.37073 1.55431 1.73099 -108.22605 308.78939
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250.0000 -109.76925 -108.05085 1.71840 1.72938 -108.24609 303.48723
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MELTING PROCESS: loop number 2 T-loop= 349.00000000000000
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main_MD> interactions number 2 at Temperature= 349.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.39913 1.86182 -0.88950
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force_rgl> df(natom) 0.29059 1.27822 1.32793
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255.0000 -109.64334 -107.80842 1.83492 1.77117 -107.72531 344.21147
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260.0000 -109.66996 -107.17834 2.49162 1.80074 -107.35678 367.94850
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265.0000 -109.30394 -107.22707 2.07688 1.79290 -107.45444 369.54977
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270.0000 -110.20139 -108.39825 1.80315 1.76907 -107.75149 353.23766
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275.0000 -109.62260 -107.60959 2.01301 1.73654 -108.15686 331.96812
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280.0000 -109.00159 -106.64402 2.35757 1.80926 -107.25055 402.45060
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285.0000 -109.30086 -107.17611 2.12474 1.83637 -106.91269 395.26936
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290.0000 -108.97231 -106.82273 2.14958 1.84019 -106.86503 400.71245
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295.0000 -109.73307 -107.09356 2.63951 1.83633 -106.91319 385.24918
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300.0000 -109.83672 -107.70487 2.13185 1.80002 -107.36576 360.41295
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305.0000 -110.14032 -107.99439 2.14593 1.76436 -107.81014 350.91452
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310.0000 -109.81609 -107.27204 2.54405 1.78657 -107.53337 379.82920
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315.0000 -109.98049 -107.85633 2.12416 1.77398 -107.69029 367.29763
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320.0000 -110.00151 -108.09418 1.90732 1.75969 -107.86838 351.59291
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325.0000 -109.96421 -107.61126 2.35295 1.75922 -107.87420 354.43667
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330.0000 -109.39932 -107.75383 1.64549 1.79515 -107.42641 387.80662
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335.0000 -110.28857 -108.59950 1.68907 1.73830 -108.13499 330.42242
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340.0000 -110.16371 -108.31269 1.85102 1.72018 -108.36076 313.80109
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345.0000 -109.59380 -107.30412 2.28968 1.76084 -107.85408 357.58411
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350.0000 -109.80253 -107.88078 1.92176 1.79086 -107.47992 373.00546
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355.0000 -109.84364 -107.91627 1.92737 1.75670 -107.90566 341.27542
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360.0000 -109.61074 -107.41144 2.19931 1.75522 -107.92410 341.03068
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|
365.0000 -109.69745 -107.71778 1.97966 1.78455 -107.55848 373.90617
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370.0000 -109.85492 -107.50449 2.35043 1.78975 -107.49370 379.60425
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375.0000 -109.49665 -107.58907 1.90758 1.81406 -107.19071 396.78750
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380.0000 -109.87383 -107.98535 1.88848 1.75984 -107.86651 347.22103
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385.0000 -109.60683 -107.56113 2.04569 1.79375 -107.44383 378.70999
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390.0000 -109.76623 -107.90164 1.86459 1.77984 -107.61728 363.67206
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395.0000 -110.06134 -107.75849 2.30285 1.76396 -107.81514 355.29282
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400.0000 -109.46594 -107.34585 2.12009 1.80042 -107.36072 397.09565
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405.0000 -109.53656 -107.71353 1.82302 1.78026 -107.61194 364.95119
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410.0000 -109.72880 -107.47521 2.25359 1.77933 -107.62351 366.67811
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415.0000 -109.80958 -107.63410 2.17548 1.80072 -107.35700 391.48152
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420.0000 -110.14021 -108.06496 2.07525 1.74481 -108.05386 338.79166
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425.0000 -109.71137 -107.74464 1.96672 1.73854 -108.13195 326.32817
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|
430.0000 -109.80228 -107.97234 1.82994 1.74918 -107.99940 333.03621
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|
435.0000 -109.84273 -107.79953 2.04320 1.78703 -107.52760 374.16528
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440.0000 -109.90504 -108.39159 1.51346 1.75360 -107.94430 348.76002
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445.0000 -109.85527 -107.97392 1.88136 1.73302 -108.20072 322.24333
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450.0000 -109.94002 -107.96515 1.97487 1.78940 -107.49802 381.04594
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455.0000 -109.69238 -108.11389 1.57849 1.74705 -108.02588 331.11953
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|
460.0000 -110.26534 -108.70209 1.56325 1.72601 -108.28813 316.49248
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465.0000 -110.07559 -108.52576 1.54983 1.68808 -108.76082 271.93133
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470.0000 -109.17040 -107.28214 1.88826 1.74613 -108.03734 333.69866
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475.0000 -110.01932 -108.00162 2.01769 1.77570 -107.66884 357.41859
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480.0000 -109.93693 -107.70590 2.23103 1.78718 -107.52571 375.16796
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485.0000 -109.45756 -107.52505 1.93251 1.77713 -107.65102 367.74603
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490.0000 -110.31320 -108.27658 2.03663 1.76061 -107.85682 347.72390
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495.0000 -109.98037 -107.88062 2.09975 1.76330 -107.82334 354.17908
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500.0000 -109.38913 -107.68306 1.70607 1.78925 -107.49993 369.84835
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MELTING PROCESS: loop number 3 T-loop= 374.00000000000000
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main_MD> interactions number 3 at Temperature= 374.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.58379 0.71755 -0.50765
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force_rgl> df(natom) 1.50330 -1.41364 -2.23084
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505.0000 -109.58354 -107.33183 2.25171 1.79278 -107.45599 377.39245
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510.0000 -109.89743 -107.88398 2.01345 1.75909 -107.87583 345.31349
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|
515.0000 -109.94564 -107.42944 2.51620 1.80321 -107.32597 389.19741
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520.0000 -109.26173 -107.03824 2.22349 1.82630 -107.03822 409.44856
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525.0000 -109.63041 -107.14301 2.48740 1.80462 -107.30834 388.71152
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|
530.0000 -109.94908 -107.70289 2.24619 1.76904 -107.75180 339.47294
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|
535.0000 -109.31525 -106.59883 2.71642 1.81953 -107.12258 389.87714
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|
540.0000 -109.61147 -107.34431 2.26716 1.82028 -107.11324 395.16646
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|
545.0000 -109.09727 -106.93530 2.16197 1.82175 -107.09489 393.39382
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|
550.0000 -109.39923 -107.36162 2.03761 1.79479 -107.43086 375.18193
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|
555.0000 -109.01035 -107.10286 1.90749 1.81524 -107.17606 392.16664
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|
560.0000 -109.62122 -107.24315 2.37808 1.80753 -107.27205 385.81873
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|
565.0000 -109.48882 -107.01786 2.47096 1.81599 -107.16672 404.23251
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|
570.0000 -108.76199 -106.55816 2.20383 1.84257 -106.83538 408.53980
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|
575.0000 -109.69439 -107.20806 2.48633 1.83269 -106.95855 393.40198
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|
580.0000 -108.66642 -106.87480 1.79163 1.81818 -107.13936 380.89407
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|
585.0000 -109.32514 -107.38433 1.94080 1.82854 -107.01021 373.64745
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|
590.0000 -109.17162 -106.87864 2.29298 1.81416 -107.18943 364.40628
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|
595.0000 -109.60167 -107.58937 2.01230 1.81338 -107.19921 383.27285
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|
600.0000 -109.66197 -107.24172 2.42025 1.79659 -107.40847 372.59860
|
|
605.0000 -109.70083 -107.47349 2.22734 1.79858 -107.38359 381.79026
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|
610.0000 -109.66655 -107.68799 1.97855 1.77314 -107.70077 364.08337
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|
615.0000 -109.42282 -107.42959 1.99323 1.79275 -107.45630 377.75040
|
|
620.0000 -109.23293 -106.94845 2.28447 1.81229 -107.21274 392.93640
|
|
625.0000 -109.50424 -107.29430 2.20994 1.81293 -107.20475 388.97720
|
|
630.0000 -109.64854 -107.50502 2.14352 1.79731 -107.39950 361.29432
|
|
635.0000 -109.91930 -107.64700 2.27230 1.76258 -107.83237 346.38834
|
|
640.0000 -109.59862 -106.87080 2.72783 1.79732 -107.39940 385.81976
|
|
645.0000 -109.77383 -107.87013 1.90369 1.80002 -107.36569 391.26764
|
|
650.0000 -109.78639 -107.76043 2.02596 1.75859 -107.88205 345.10250
|
|
655.0000 -109.95173 -108.13924 1.81249 1.74930 -107.99789 337.43916
|
|
660.0000 -109.97311 -107.82197 2.15114 1.74462 -108.05619 336.23515
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|
665.0000 -109.63092 -108.02676 1.60416 1.76807 -107.76397 341.13535
|
|
670.0000 -110.20828 -108.41169 1.79659 1.74477 -108.05434 325.54005
|
|
675.0000 -109.68647 -107.65566 2.03081 1.74457 -108.05681 332.25176
|
|
680.0000 -109.76346 -107.28851 2.47494 1.78900 -107.50302 376.63713
|
|
685.0000 -109.68275 -107.59509 2.08766 1.79488 -107.42976 384.85238
|
|
690.0000 -109.72978 -108.07300 1.65679 1.77464 -107.68201 361.52083
|
|
695.0000 -109.59445 -107.72444 1.87000 1.75201 -107.96404 339.14013
|
|
700.0000 -109.82472 -107.54017 2.28455 1.77761 -107.64503 361.03734
|
|
705.0000 -109.24341 -106.95973 2.28368 1.81592 -107.16759 405.56323
|
|
710.0000 -109.99971 -108.13429 1.86543 1.79022 -107.48781 375.64012
|
|
715.0000 -109.39541 -107.71292 1.68249 1.73431 -108.18467 322.21993
|
|
720.0000 -109.22299 -106.94838 2.27461 1.79857 -107.38376 381.94789
|
|
725.0000 -109.81321 -107.56084 2.25237 1.80729 -107.27510 394.19917
|
|
730.0000 -109.49681 -107.43177 2.06504 1.78166 -107.59459 370.01740
|
|
735.0000 -109.85341 -107.49654 2.35687 1.80275 -107.33163 385.96922
|
|
740.0000 -109.56925 -107.15910 2.41015 1.78822 -107.51276 382.33152
|
|
745.0000 -109.35024 -107.23262 2.11762 1.79763 -107.39550 382.87476
|
|
750.0000 -109.31244 -106.86466 2.44778 1.82275 -107.08243 412.10562
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|
MELTING PROCESS: loop number 4 T-loop= 399.00000000000000
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main_MD> interactions number 4 at Temperature= 399.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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|
force_rgl> df(1) 2.43329 -0.10660 -0.90486
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|
force_rgl> df(natom) 1.60943 0.26795 -1.42439
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|
755.0000 -109.32859 -106.26540 3.06319 1.84089 -106.85638 409.19587
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|
760.0000 -109.77995 -107.13985 2.64010 1.83774 -106.89558 432.46146
|
|
765.0000 -110.04503 -107.63526 2.40977 1.78938 -107.49836 360.04552
|
|
770.0000 -109.78015 -107.92499 1.85516 1.75026 -107.98584 341.88269
|
|
775.0000 -109.73782 -107.86199 1.87583 1.76078 -107.85483 348.12348
|
|
780.0000 -109.18874 -106.68397 2.50477 1.83018 -106.98983 417.01170
|
|
785.0000 -109.41878 -106.78791 2.63087 1.86919 -106.50365 454.82173
|
|
790.0000 -109.53589 -107.09959 2.43631 1.83184 -106.96906 420.44946
|
|
795.0000 -109.74419 -107.36308 2.38110 1.81742 -107.14888 405.24652
|
|
800.0000 -109.73918 -107.18590 2.55327 1.79135 -107.47377 381.88086
|
|
805.0000 -108.71988 -106.45968 2.26019 1.81455 -107.18462 402.80050
|
|
810.0000 -109.12788 -106.49988 2.62800 1.86686 -106.53265 446.47086
|
|
815.0000 -109.25630 -106.78697 2.46932 1.84355 -106.82318 429.42287
|
|
820.0000 -109.94964 -107.53322 2.41642 1.82129 -107.10057 415.06084
|
|
825.0000 -109.76148 -107.37900 2.38248 1.80030 -107.36226 391.05424
|
|
830.0000 -109.46856 -107.16981 2.29875 1.79615 -107.41395 382.22199
|
|
835.0000 -109.33723 -107.17343 2.16380 1.80936 -107.24927 376.73603
|
|
840.0000 -109.95224 -107.43005 2.52218 1.82747 -107.02360 390.33015
|
|
845.0000 -109.22407 -106.87397 2.35010 1.81845 -107.13603 389.91394
|
|
850.0000 -108.43220 -106.39210 2.04011 1.85628 -106.66453 429.24625
|
|
855.0000 -109.39183 -107.43715 1.95467 1.82521 -107.05179 397.52714
|
|
860.0000 -109.50123 -107.31018 2.19105 1.79758 -107.39613 364.94079
|
|
865.0000 -109.27065 -106.86874 2.40191 1.78738 -107.52329 352.12395
|
|
870.0000 -108.67083 -106.32458 2.34625 1.86156 -106.59873 431.00171
|
|
875.0000 -109.30904 -107.11056 2.19848 1.84835 -106.76333 412.35613
|
|
880.0000 -109.12938 -107.28861 1.84077 1.80980 -107.24384 397.24078
|
|
885.0000 -109.69562 -107.48522 2.21041 1.79445 -107.43513 385.05853
|
|
890.0000 -109.45310 -107.36090 2.09221 1.79319 -107.45082 370.90817
|
|
895.0000 -109.07900 -106.09522 2.98379 1.83800 -106.89234 414.35787
|
|
900.0000 -109.11772 -106.65095 2.46677 1.86498 -106.55605 442.95475
|
|
905.0000 -109.30883 -106.62708 2.68175 1.86630 -106.53966 419.39341
|
|
910.0000 -109.62781 -107.57995 2.04786 1.81063 -107.23350 365.19739
|
|
915.0000 -109.78413 -107.49098 2.29315 1.77815 -107.63831 359.10153
|
|
920.0000 -109.22717 -107.10842 2.11875 1.83906 -106.87919 425.19690
|
|
925.0000 -109.50961 -107.08999 2.41963 1.79146 -107.47240 383.38583
|
|
930.0000 -109.26875 -107.30939 1.95936 1.81582 -107.16872 401.54484
|
|
935.0000 -109.34892 -107.22249 2.12644 1.80644 -107.28564 392.27232
|
|
940.0000 -109.77035 -107.97453 1.79582 1.77655 -107.65821 363.40393
|
|
945.0000 -109.89602 -108.05505 1.84098 1.75869 -107.88082 349.14445
|
|
950.0000 -109.84801 -107.34793 2.50008 1.77928 -107.62414 368.46118
|
|
955.0000 -109.50885 -107.51673 1.99213 1.80395 -107.31674 376.63558
|
|
960.0000 -109.41101 -107.35117 2.05984 1.80545 -107.29805 394.48796
|
|
965.0000 -109.57578 -107.60691 1.96887 1.76989 -107.74120 352.13454
|
|
970.0000 -109.62853 -107.35017 2.27835 1.80511 -107.30224 386.20370
|
|
975.0000 -109.27689 -107.14070 2.13619 1.81330 -107.20013 403.38758
|
|
980.0000 -109.08979 -106.64660 2.44319 1.83048 -106.98611 423.30483
|
|
985.0000 -108.95893 -106.57082 2.38812 1.83377 -106.94502 419.60012
|
|
990.0000 -109.45486 -107.58313 1.87173 1.78561 -107.54527 368.94342
|
|
995.0000 -109.80067 -107.15261 2.64806 1.80416 -107.31414 391.23618
|
|
1000.0000 -109.94302 -107.67082 2.27219 1.79581 -107.41817 388.51508
|
|
MELTING PROCESS: loop number 5 T-loop= 424.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 424.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.76589 0.26724 -1.58199
|
|
force_rgl> df(natom) -0.57678 0.57981 1.01795
|
|
1005.0000 -109.20858 -106.47452 2.73405 1.80595 -107.29183 390.67011
|
|
1010.0000 -108.55032 -106.53496 2.01536 1.86970 -106.49722 450.42613
|
|
1015.0000 -108.74512 -106.42572 2.31940 1.87137 -106.47648 426.92518
|
|
1020.0000 -109.48104 -107.19413 2.28691 1.87618 -106.41651 431.18898
|
|
1025.0000 -109.55665 -106.52727 3.02938 1.84185 -106.84432 425.32913
|
|
1030.0000 -108.80623 -106.50611 2.30013 1.86701 -106.53075 443.76390
|
|
1035.0000 -108.62527 -106.34760 2.27766 1.90273 -106.08563 461.20391
|
|
1040.0000 -108.65066 -106.08536 2.56530 1.90402 -106.06946 471.98549
|
|
1045.0000 -108.45746 -105.67321 2.78425 1.91029 -105.99134 459.12611
|
|
1050.0000 -108.98007 -106.09278 2.88729 1.90472 -106.06082 458.99835
|
|
1055.0000 -109.08825 -106.42075 2.66750 1.88482 -106.30883 439.23189
|
|
1060.0000 -109.02740 -106.93066 2.09674 1.85955 -106.62374 418.55117
|
|
1065.0000 -108.51921 -106.41037 2.10884 1.86869 -106.50983 421.92965
|
|
1070.0000 -107.97545 -105.29865 2.67680 1.92536 -105.80360 476.80662
|
|
1075.0000 -108.03909 -105.59818 2.44091 1.94829 -105.51779 491.20822
|
|
1080.0000 -109.26171 -107.04517 2.21654 1.87022 -106.49079 405.77387
|
|
1085.0000 -108.91778 -106.63493 2.28285 1.83797 -106.89270 389.43069
|
|
1090.0000 -109.47542 -107.21542 2.26000 1.83450 -106.93600 394.64743
|
|
1095.0000 -109.67202 -106.97777 2.69425 1.81828 -107.13810 387.04051
|
|
1100.0000 -109.56396 -107.48065 2.08331 1.81803 -107.14119 378.53021
|
|
1105.0000 -109.46990 -107.07137 2.39852 1.80264 -107.33309 360.53644
|
|
1110.0000 -109.56801 -107.43840 2.12961 1.82251 -107.08540 383.71304
|
|
1115.0000 -109.32637 -107.06508 2.26129 1.81459 -107.18410 395.75796
|
|
1120.0000 -108.81805 -106.17073 2.64732 1.85701 -106.65544 433.58469
|
|
1125.0000 -109.13986 -106.85483 2.28503 1.83469 -106.93355 406.15245
|
|
1130.0000 -109.18146 -107.18228 1.99917 1.83051 -106.98567 395.73379
|
|
1135.0000 -109.54971 -107.03386 2.51585 1.82469 -107.05817 392.08362
|
|
1140.0000 -109.22720 -106.83167 2.39552 1.83356 -106.94774 406.61638
|
|
1145.0000 -109.70521 -107.47371 2.23150 1.82995 -106.99268 411.66577
|
|
1150.0000 -109.25004 -106.72186 2.52818 1.82199 -107.09185 391.81503
|
|
1155.0000 -108.83321 -105.50421 3.32900 1.89638 -106.16478 468.14385
|
|
1160.0000 -108.55767 -105.90265 2.65503 1.91927 -105.87945 497.08304
|
|
1165.0000 -109.01273 -106.41046 2.60226 1.86994 -106.49426 435.63737
|
|
1170.0000 -109.06305 -106.79423 2.26882 1.84597 -106.79299 409.55820
|
|
1175.0000 -108.59967 -106.56231 2.03736 1.87396 -106.44420 425.07685
|
|
1180.0000 -108.55514 -106.43930 2.11584 1.87490 -106.43248 433.17638
|
|
1185.0000 -109.42683 -107.24557 2.18126 1.83256 -106.96009 397.49852
|
|
1190.0000 -109.26118 -106.74196 2.51921 1.84036 -106.86297 414.35039
|
|
1195.0000 -108.77143 -107.09089 1.68054 1.83407 -106.94135 401.99186
|
|
1200.0000 -109.21151 -107.14284 2.06866 1.82604 -107.04137 381.70616
|
|
1205.0000 -108.69513 -106.38693 2.30820 1.86386 -106.57004 407.37551
|
|
1210.0000 -108.81506 -106.79074 2.02432 1.86069 -106.60958 410.30717
|
|
1215.0000 -108.35725 -106.15338 2.20388 1.85007 -106.74195 405.84978
|
|
1220.0000 -108.53211 -105.69241 2.83970 1.88807 -106.26834 457.06682
|
|
1225.0000 -108.84514 -106.08292 2.76223 1.90614 -106.04312 479.18373
|
|
1230.0000 -109.11240 -106.43393 2.67847 1.89057 -106.23709 482.60940
|
|
1235.0000 -109.50243 -107.17591 2.32652 1.85019 -106.74041 439.68308
|
|
1240.0000 -109.60393 -107.05441 2.54952 1.81725 -107.15095 408.82922
|
|
1245.0000 -109.46781 -107.00340 2.46441 1.81764 -107.14604 413.40383
|
|
1250.0000 -109.11243 -106.93785 2.17458 1.83811 -106.89093 421.41039
|
|
MELTING PROCESS: loop number 6 T-loop= 449.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 449.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.71035 -3.76649 3.17033
|
|
force_rgl> df(natom) -0.63201 -1.27906 -0.91733
|
|
1255.0000 -108.58107 -105.87413 2.70694 1.85344 -106.69992 446.37302
|
|
1260.0000 -108.98965 -106.72189 2.26776 1.92269 -105.83678 469.81407
|
|
1265.0000 -108.78790 -106.18291 2.60499 1.89181 -106.22172 442.70941
|
|
1270.0000 -108.91902 -106.55079 2.36823 1.88543 -106.30126 457.05734
|
|
1275.0000 -109.52335 -107.00539 2.51797 1.81616 -107.16453 382.67078
|
|
1280.0000 -108.95932 -106.96801 1.99131 1.85482 -106.68269 404.34150
|
|
1285.0000 -109.05912 -106.41140 2.64772 1.85362 -106.69770 400.54795
|
|
1290.0000 -108.36014 -105.64488 2.71526 1.91301 -105.95744 449.55561
|
|
1295.0000 -108.57230 -105.87049 2.70181 1.94216 -105.59413 469.58409
|
|
1300.0000 -108.68205 -105.92864 2.75341 1.90800 -106.01985 443.59987
|
|
1305.0000 -108.82885 -106.00754 2.82131 1.90439 -106.06491 466.88911
|
|
1310.0000 -108.56037 -106.14861 2.41176 1.90180 -106.09716 463.40641
|
|
1315.0000 -108.78037 -106.29519 2.48518 1.88434 -106.31474 437.93630
|
|
1320.0000 -108.95324 -106.20939 2.74385 1.89276 -106.20991 448.26128
|
|
1325.0000 -108.69825 -106.22039 2.47786 1.88783 -106.27129 443.77051
|
|
1330.0000 -108.89233 -106.73679 2.15555 1.86795 -106.51902 441.58250
|
|
1335.0000 -108.65291 -105.96423 2.68868 1.87756 -106.39930 452.62893
|
|
1340.0000 -109.27598 -106.39417 2.88180 1.88434 -106.31478 465.16263
|
|
1345.0000 -109.77888 -107.07058 2.70830 1.82591 -107.04308 412.51667
|
|
1350.0000 -109.23520 -106.59135 2.64385 1.84427 -106.81417 431.40082
|
|
1355.0000 -108.72419 -106.54592 2.17826 1.87366 -106.44789 466.39139
|
|
1360.0000 -108.95800 -106.18947 2.76852 1.87885 -106.38317 461.20433
|
|
1365.0000 -108.76420 -106.42115 2.34305 1.89178 -106.22206 441.07898
|
|
1370.0000 -108.61674 -106.44094 2.17579 1.87276 -106.45912 443.58887
|
|
1375.0000 -108.55384 -106.02433 2.52951 1.87572 -106.42226 440.34665
|
|
1380.0000 -109.20402 -106.30973 2.89430 1.91545 -105.92705 482.10496
|
|
1385.0000 -108.66773 -105.92808 2.73965 1.93257 -105.71371 479.93290
|
|
1390.0000 -108.12695 -105.14315 2.98380 1.95021 -105.49381 468.13373
|
|
1395.0000 -108.10767 -105.04546 3.06222 1.99096 -104.98594 535.46058
|
|
1400.0000 -108.31442 -105.67919 2.63523 1.94441 -105.56612 484.62013
|
|
1405.0000 -108.15599 -105.50371 2.65228 1.92262 -105.83763 469.39904
|
|
1410.0000 -108.10316 -105.83124 2.27192 1.92447 -105.81470 474.93526
|
|
1415.0000 -108.33233 -105.72407 2.60826 1.94010 -105.61989 456.38884
|
|
1420.0000 -108.44241 -105.64554 2.79687 1.94408 -105.57021 481.50808
|
|
1425.0000 -109.30875 -107.04712 2.26163 1.88756 -106.27462 430.51230
|
|
1430.0000 -108.85174 -106.75198 2.09976 1.83218 -106.96488 391.31476
|
|
1435.0000 -108.97985 -106.38508 2.59477 1.87170 -106.47230 421.65312
|
|
1440.0000 -109.34544 -106.68603 2.65941 1.87230 -106.46486 439.71438
|
|
1445.0000 -108.90154 -106.53031 2.37124 1.87824 -106.39078 471.16816
|
|
1450.0000 -109.23877 -106.39153 2.84723 1.86034 -106.61395 438.44777
|
|
1455.0000 -109.29884 -106.76092 2.53792 1.88033 -106.36481 460.87403
|
|
1460.0000 -108.93526 -106.42812 2.50714 1.86936 -106.50145 450.58377
|
|
1465.0000 -109.42069 -106.79972 2.62097 1.86026 -106.61497 445.19141
|
|
1470.0000 -109.92527 -106.97475 2.95053 1.84606 -106.79187 440.66500
|
|
1475.0000 -109.58906 -107.25724 2.33182 1.81772 -107.14514 404.14218
|
|
1480.0000 -108.91322 -106.85036 2.06287 1.82256 -107.08477 417.55127
|
|
1485.0000 -108.98346 -106.34837 2.63509 1.85600 -106.66795 449.05162
|
|
1490.0000 -108.83175 -105.72350 3.10825 1.89747 -106.15120 480.99561
|
|
1495.0000 -108.41318 -105.83907 2.57411 1.90505 -106.05667 476.16371
|
|
1500.0000 -108.79091 -105.98853 2.80238 1.94448 -105.56519 489.12632
|
|
MELTING PROCESS: loop number 7 T-loop= 474.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 474.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.42669 -2.83018 0.09211
|
|
force_rgl> df(natom) -0.20738 -0.04518 1.20797
|
|
1505.0000 -108.23235 -105.34261 2.88974 1.93291 -105.70949 478.17962
|
|
1510.0000 -107.98019 -105.06451 2.91568 1.98673 -105.03865 541.45667
|
|
1515.0000 -108.04774 -104.95540 3.09234 1.99828 -104.89475 528.99338
|
|
1520.0000 -108.49650 -105.50730 2.98920 1.96755 -105.27774 521.81658
|
|
1525.0000 -108.50035 -106.00268 2.49767 1.93075 -105.73641 503.72105
|
|
1530.0000 -108.86541 -106.32973 2.53567 1.89721 -106.15439 475.99124
|
|
1535.0000 -109.55754 -106.26007 3.29747 1.87221 -106.46599 454.45000
|
|
1540.0000 -108.20596 -105.02580 3.18016 1.93680 -105.66099 504.97413
|
|
1545.0000 -108.75212 -106.41767 2.33445 1.94204 -105.59562 528.42333
|
|
1550.0000 -108.95965 -106.31120 2.64845 1.85607 -106.66717 445.32815
|
|
1555.0000 -109.15131 -106.75891 2.39241 1.88157 -106.34937 451.71899
|
|
1560.0000 -109.11749 -106.45902 2.65848 1.86945 -106.50033 445.19457
|
|
1565.0000 -108.99927 -106.56943 2.42985 1.86186 -106.59497 444.43001
|
|
1570.0000 -108.16656 -105.40326 2.76330 1.90560 -106.04980 487.54684
|
|
1575.0000 -108.80246 -105.87601 2.92645 1.93027 -105.74239 515.79596
|
|
1580.0000 -108.51590 -106.31624 2.19966 1.87979 -106.37147 466.60200
|
|
1585.0000 -108.18037 -105.83632 2.34405 1.90691 -106.03346 462.17258
|
|
1590.0000 -109.12110 -106.13820 2.98290 1.92478 -105.81082 467.47109
|
|
1595.0000 -109.52660 -106.57176 2.95484 1.90210 -106.09348 482.07611
|
|
1600.0000 -108.77586 -106.51646 2.25939 1.86793 -106.51936 438.32272
|
|
1605.0000 -108.92263 -106.38129 2.54134 1.86228 -106.58971 417.05757
|
|
1610.0000 -108.65476 -105.66227 2.99248 1.91794 -105.89603 477.80031
|
|
1615.0000 -108.51663 -105.79571 2.72092 1.93473 -105.68681 482.98720
|
|
1620.0000 -108.48598 -105.76157 2.72441 1.92306 -105.83225 464.24233
|
|
1625.0000 -108.40114 -105.64719 2.75395 1.90900 -106.00743 456.85482
|
|
1630.0000 -108.88454 -106.10825 2.77630 1.91028 -105.99152 475.80442
|
|
1635.0000 -108.90222 -105.50315 3.39907 1.92220 -105.84290 463.22403
|
|
1640.0000 -108.02490 -105.26960 2.75530 1.93574 -105.67413 491.78671
|
|
1645.0000 -108.47971 -105.86524 2.61447 1.95098 -105.48423 482.15526
|
|
1650.0000 -108.54673 -105.82765 2.71908 1.92715 -105.78127 460.75586
|
|
1655.0000 -108.45049 -106.27485 2.17564 1.89166 -106.22360 442.65937
|
|
1660.0000 -108.10926 -105.95880 2.15047 1.90977 -105.99783 461.99865
|
|
1665.0000 -109.04181 -106.66706 2.37475 1.88734 -106.27743 432.63011
|
|
1670.0000 -108.72876 -105.97705 2.75171 1.87453 -106.43701 433.83914
|
|
1675.0000 -108.08492 -105.82421 2.26071 1.90828 -106.01642 448.42274
|
|
1680.0000 -108.68165 -106.25919 2.42246 1.90582 -106.04703 447.71504
|
|
1685.0000 -108.81974 -106.44299 2.37674 1.88320 -106.32899 416.73448
|
|
1690.0000 -108.71981 -106.62303 2.09678 1.88650 -106.28786 448.60579
|
|
1695.0000 -109.16903 -106.61202 2.55701 1.83845 -106.88676 427.57875
|
|
1700.0000 -109.59928 -107.45380 2.14548 1.85041 -106.73763 431.91941
|
|
1705.0000 -109.39064 -106.99156 2.39909 1.80298 -107.32878 385.13569
|
|
1710.0000 -109.46766 -107.36490 2.10276 1.82048 -107.11075 407.30096
|
|
1715.0000 -109.13507 -107.01978 2.11529 1.79628 -107.41226 384.53269
|
|
1720.0000 -109.82287 -107.70815 2.11473 1.79892 -107.37940 386.08054
|
|
1725.0000 -108.93246 -106.68783 2.24464 1.82348 -107.07337 406.75372
|
|
1730.0000 -109.21740 -107.20310 2.01430 1.82991 -106.99320 416.81960
|
|
1735.0000 -109.34291 -107.19176 2.15116 1.80384 -107.31811 395.83229
|
|
1740.0000 -109.17113 -107.00487 2.16625 1.83238 -106.96233 417.60178
|
|
1745.0000 -109.09865 -106.07870 3.01995 1.85871 -106.63426 448.30506
|
|
1750.0000 -109.23236 -106.84011 2.39225 1.85525 -106.67730 424.21185
|
|
MELTING PROCESS: loop number 8 T-loop= 499.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 499.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.66118 -2.60175 2.35388
|
|
force_rgl> df(natom) -0.39318 -2.79810 2.82152
|
|
1755.0000 -109.09665 -106.61491 2.48175 1.84657 -106.78554 419.52481
|
|
1760.0000 -108.60939 -106.01926 2.59013 1.90283 -106.08431 481.69311
|
|
1765.0000 -109.17900 -106.58756 2.59144 1.88120 -106.35399 464.90608
|
|
1770.0000 -108.38244 -106.35012 2.03232 1.84096 -106.85544 435.20308
|
|
1775.0000 -108.87053 -106.38181 2.48872 1.91179 -105.97268 483.32128
|
|
1780.0000 -109.01028 -106.15220 2.85808 1.91161 -105.97498 488.57345
|
|
1785.0000 -107.88733 -105.25938 2.62795 1.93887 -105.63518 519.75775
|
|
1790.0000 -108.48109 -105.87900 2.60209 1.94796 -105.52188 524.93966
|
|
1795.0000 -109.28807 -107.01914 2.26892 1.88069 -106.36031 466.12380
|
|
1800.0000 -108.20441 -105.42228 2.78213 1.90231 -106.09082 482.12180
|
|
1805.0000 -108.19192 -104.64760 3.54432 1.96256 -105.33995 509.57598
|
|
1810.0000 -108.47719 -105.42441 3.05277 1.97357 -105.20266 523.60706
|
|
1815.0000 -107.92602 -105.05842 2.86760 1.95173 -105.47490 502.40093
|
|
1820.0000 -108.42681 -105.47515 2.95165 1.93163 -105.72542 490.14754
|
|
1825.0000 -109.06873 -106.11203 2.95670 1.92331 -105.82912 477.21295
|
|
1830.0000 -109.00042 -105.53333 3.46709 1.93057 -105.73859 494.57882
|
|
1835.0000 -108.91848 -106.12058 2.79790 1.89285 -106.20879 454.18295
|
|
1840.0000 -108.15507 -105.18158 2.97349 1.92847 -105.76478 493.83830
|
|
1845.0000 -108.99719 -106.53301 2.46418 1.91480 -105.93511 468.44964
|
|
1850.0000 -109.02836 -106.13396 2.89439 1.90229 -106.09106 475.09632
|
|
1855.0000 -108.93752 -105.74252 3.19500 1.92067 -105.86206 485.98507
|
|
1860.0000 -108.72191 -105.74728 2.97463 1.92506 -105.80727 498.04792
|
|
1865.0000 -108.72293 -105.38100 3.34193 1.95922 -105.38150 513.15195
|
|
1870.0000 -108.16076 -104.98238 3.17838 2.00637 -104.79392 547.51196
|
|
1875.0000 -108.19261 -105.50165 2.69096 1.98758 -105.02802 520.06869
|
|
1880.0000 -108.87881 -105.93033 2.94848 1.94055 -105.61417 484.93954
|
|
1885.0000 -108.08075 -105.61811 2.46264 1.94073 -105.61199 481.52032
|
|
1890.0000 -108.31881 -105.35286 2.96596 1.93156 -105.72629 484.74206
|
|
1895.0000 -107.81385 -105.11117 2.70269 1.97379 -105.19995 518.63834
|
|
1900.0000 -106.93996 -103.91521 3.02475 2.00711 -104.78469 519.42644
|
|
1905.0000 -107.57656 -104.14043 3.43613 2.04688 -104.28896 555.26893
|
|
1910.0000 -108.30134 -105.74761 2.55373 1.94413 -105.56957 480.32173
|
|
1915.0000 -108.88007 -105.70151 3.17855 1.92736 -105.77867 488.85288
|
|
1920.0000 -108.14460 -105.83670 2.30790 1.92414 -105.81876 492.87480
|
|
1925.0000 -108.21958 -105.78296 2.43662 1.92767 -105.77473 484.70001
|
|
1930.0000 -108.46346 -105.62359 2.83987 1.93757 -105.65141 484.99556
|
|
1935.0000 -108.79888 -106.21918 2.57969 1.94005 -105.62044 489.08960
|
|
1940.0000 -108.56146 -105.98870 2.57276 1.92865 -105.76254 491.49780
|
|
1945.0000 -109.11391 -106.18401 2.92989 1.91265 -105.96193 470.99407
|
|
1950.0000 -108.82144 -106.42474 2.39670 1.90837 -106.01527 468.51867
|
|
1955.0000 -109.12605 -106.94320 2.18285 1.87626 -106.41548 454.69717
|
|
1960.0000 -109.37194 -106.80075 2.57119 1.85545 -106.67480 423.96596
|
|
1965.0000 -109.19714 -106.63365 2.56349 1.86917 -106.50392 438.54951
|
|
1970.0000 -108.70138 -106.16061 2.54077 1.90263 -106.08680 475.68390
|
|
1975.0000 -109.03764 -105.89369 3.14395 1.92421 -105.81785 481.37473
|
|
1980.0000 -107.87339 -104.61636 3.25703 1.94450 -105.56498 509.77618
|
|
1985.0000 -108.42884 -105.47699 2.95185 1.94968 -105.50040 511.61684
|
|
1990.0000 -108.67274 -106.25962 2.41313 1.91137 -105.97791 458.22833
|
|
1995.0000 -108.15033 -106.10950 2.04082 1.91601 -105.92005 465.70191
|
|
2000.0000 -108.44849 -105.57812 2.87036 1.95352 -105.45260 473.03168
|
|
MELTING PROCESS: loop number 9 T-loop= 524.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 524.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.92208 1.88242 2.04746
|
|
force_rgl> df(natom) -0.91777 0.83422 -0.32828
|
|
2005.0000 -108.21781 -105.59959 2.61822 1.95917 -105.38216 486.35455
|
|
2010.0000 -106.74995 -104.12583 2.62411 1.97918 -105.13279 479.68894
|
|
2015.0000 -108.43704 -105.39689 3.04016 2.03271 -104.46557 534.28476
|
|
2020.0000 -108.81877 -105.96017 2.85860 1.92101 -105.85781 447.50241
|
|
2025.0000 -107.95700 -104.83429 3.12271 1.94993 -105.49738 479.06984
|
|
2030.0000 -108.58706 -104.82237 3.76469 1.99554 -104.92888 559.58966
|
|
2035.0000 -107.96611 -104.05587 3.91024 2.00869 -104.76501 537.57019
|
|
2040.0000 -108.76482 -105.01426 3.75056 2.03206 -104.47365 575.99887
|
|
2045.0000 -108.85110 -105.76805 3.08305 1.96750 -105.27834 528.97380
|
|
2050.0000 -107.70918 -105.36996 2.33923 1.95100 -105.48398 499.57699
|
|
2055.0000 -106.96192 -103.42060 3.54132 2.03521 -104.43446 545.61358
|
|
2060.0000 -106.89846 -103.54322 3.35523 2.12970 -103.25679 625.84187
|
|
2065.0000 -107.90992 -104.36219 3.54774 2.05913 -104.13635 620.27052
|
|
2070.0000 -108.48286 -105.21315 3.26971 1.99062 -104.99017 556.04891
|
|
2075.0000 -108.44059 -105.70893 2.73165 1.94278 -105.58645 523.11520
|
|
2080.0000 -107.56811 -104.88109 2.68702 1.96963 -105.25183 509.16399
|
|
2085.0000 -108.52439 -105.28850 3.23589 1.97030 -105.24346 496.32385
|
|
2090.0000 -107.40054 -104.15527 3.24527 2.02859 -104.51698 573.84542
|
|
2095.0000 -108.10922 -105.13324 2.97599 2.04023 -104.37189 563.38830
|
|
2100.0000 -107.94923 -105.22059 2.72863 1.96181 -105.34924 498.95854
|
|
2105.0000 -108.26789 -105.51566 2.75223 1.96408 -105.32095 502.96113
|
|
2110.0000 -108.17596 -105.64583 2.53013 1.94614 -105.54453 470.83039
|
|
2115.0000 -108.10586 -104.82259 3.28328 1.98847 -105.01695 534.26219
|
|
2120.0000 -107.85409 -104.29563 3.55846 2.01361 -104.70364 524.56330
|
|
2125.0000 -107.17580 -103.63485 3.54095 2.08837 -103.77192 609.02211
|
|
2130.0000 -107.72461 -104.33584 3.38878 2.05347 -104.20688 583.87113
|
|
2135.0000 -107.68952 -104.91703 2.77249 2.02407 -104.57329 543.15489
|
|
2140.0000 -108.55312 -105.49323 3.05989 2.00183 -104.85053 540.33345
|
|
2145.0000 -108.11149 -104.67156 3.43993 1.98522 -105.05753 538.08567
|
|
2150.0000 -108.17153 -105.19998 2.97155 1.99309 -104.95939 543.06896
|
|
2155.0000 -107.62687 -104.98371 2.64316 2.00146 -104.85503 550.00983
|
|
2160.0000 -106.97424 -104.17386 2.80038 2.03087 -104.48851 522.18299
|
|
2165.0000 -108.05971 -104.88024 3.17947 2.05773 -104.15381 567.22796
|
|
2170.0000 -107.54310 -104.56130 2.98181 1.99577 -104.92606 538.78266
|
|
2175.0000 -107.94305 -104.92300 3.02005 2.00425 -104.82027 545.09337
|
|
2180.0000 -108.78456 -106.09237 2.69218 1.94874 -105.51211 484.39448
|
|
2185.0000 -107.96428 -105.26833 2.69595 1.94181 -105.59850 476.15990
|
|
2190.0000 -108.30064 -105.31354 2.98710 1.95093 -105.48492 501.27426
|
|
2195.0000 -108.36759 -105.80073 2.56686 1.96816 -105.27016 490.56804
|
|
2200.0000 -107.76360 -105.17178 2.59182 1.97037 -105.24261 494.05325
|
|
2205.0000 -107.92722 -105.14677 2.78044 1.97801 -105.14735 500.87443
|
|
2210.0000 -107.27910 -104.18215 3.09695 2.00862 -104.76587 528.02115
|
|
2215.0000 -108.19249 -105.07609 3.11639 2.02931 -104.50800 530.97408
|
|
2220.0000 -107.77365 -105.17434 2.59930 1.97000 -105.24716 510.74013
|
|
2225.0000 -107.39097 -104.81709 2.57389 1.98917 -105.00827 527.51597
|
|
2230.0000 -108.29609 -105.06311 3.23298 2.00654 -104.79179 519.44698
|
|
2235.0000 -107.55249 -104.99747 2.55502 1.96651 -105.29070 504.20626
|
|
2240.0000 -108.08495 -105.14824 2.93671 1.97817 -105.14532 510.45387
|
|
2245.0000 -108.87178 -106.45340 2.41838 1.92182 -105.84766 479.92640
|
|
2250.0000 -108.36165 -105.97986 2.38179 1.86583 -106.54553 431.08698
|
|
MELTING PROCESS: loop number 10 T-loop= 549.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 549.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.95666 -1.75227 3.64141
|
|
force_rgl> df(natom) 1.33236 2.09780 -0.39351
|
|
2255.0000 -107.21409 -104.47856 2.73554 1.99265 -104.96495 534.29807
|
|
2260.0000 -107.46389 -103.89446 3.56943 2.07419 -103.94857 627.73108
|
|
2265.0000 -107.44790 -103.77134 3.67656 2.06012 -104.12395 588.05787
|
|
2270.0000 -108.26075 -104.95911 3.30164 2.04931 -104.25872 585.52790
|
|
2275.0000 -108.06406 -105.25092 2.81313 2.01076 -104.73914 552.55458
|
|
2280.0000 -108.26116 -105.16350 3.09766 1.94030 -105.61736 470.98875
|
|
2285.0000 -107.77793 -104.17494 3.60299 2.02617 -104.54710 553.01753
|
|
2290.0000 -108.01936 -104.47889 3.54047 2.06889 -104.01471 593.38378
|
|
2295.0000 -107.52478 -103.46360 4.06117 2.04542 -104.30723 575.21488
|
|
2300.0000 -108.32583 -105.42422 2.90162 2.04349 -104.33130 555.40804
|
|
2305.0000 -107.13953 -103.95992 3.17961 1.99944 -104.88029 540.22742
|
|
2310.0000 -108.28393 -105.29001 2.99392 2.02023 -104.62111 555.45487
|
|
2315.0000 -108.16760 -104.86971 3.29789 2.00434 -104.81913 521.96473
|
|
2320.0000 -107.73784 -104.14823 3.58962 2.04744 -104.28199 562.51468
|
|
2325.0000 -107.46540 -104.61206 2.85334 2.02527 -104.55829 544.61995
|
|
2330.0000 -107.23551 -105.00445 2.23106 2.01945 -104.63089 539.43236
|
|
2335.0000 -107.45266 -104.12394 3.32872 2.03364 -104.45400 551.65020
|
|
2340.0000 -107.38947 -104.04894 3.34053 2.05890 -104.13923 555.32873
|
|
2345.0000 -107.43170 -104.73700 2.69469 2.05341 -104.20760 576.03260
|
|
2350.0000 -107.39701 -104.65024 2.74677 2.01863 -104.64114 552.41589
|
|
2355.0000 -107.94230 -105.13420 2.80809 1.95791 -105.39788 480.18276
|
|
2360.0000 -106.89240 -103.94829 2.94411 2.01504 -104.68582 525.42271
|
|
2365.0000 -107.67964 -104.23781 3.44183 2.04161 -104.35467 565.55164
|
|
2370.0000 -106.93810 -104.38501 2.55309 2.03744 -104.40660 587.02604
|
|
2375.0000 -107.89973 -104.26286 3.63688 2.05435 -104.19589 567.59824
|
|
2380.0000 -107.72616 -103.56575 4.16041 2.07361 -103.95587 612.70481
|
|
2385.0000 -108.21487 -104.12484 4.09003 2.08581 -103.80381 620.25385
|
|
2390.0000 -107.76600 -104.49507 3.27093 2.04259 -104.34244 595.70919
|
|
2395.0000 -107.89636 -104.23899 3.65738 2.01008 -104.74762 547.85520
|
|
2400.0000 -106.84428 -103.23300 3.61128 2.08657 -103.79436 594.99365
|
|
2405.0000 -107.54403 -104.63828 2.90575 2.09545 -103.68370 619.77239
|
|
2410.0000 -107.76717 -104.31301 3.45416 2.00626 -104.79532 551.81755
|
|
2415.0000 -107.92671 -104.15004 3.77667 2.06407 -104.07472 591.18866
|
|
2420.0000 -107.58246 -104.73161 2.85085 2.03737 -104.40758 544.56648
|
|
2425.0000 -107.61643 -104.64045 2.97598 2.02163 -104.60367 529.81804
|
|
2430.0000 -107.85318 -104.83160 3.02157 1.99538 -104.93081 538.39648
|
|
2435.0000 -108.31016 -105.04464 3.26552 1.96710 -105.28331 503.46371
|
|
2440.0000 -108.20889 -105.39585 2.81304 2.00400 -104.82345 534.41372
|
|
2445.0000 -107.72424 -104.48658 3.23765 1.98764 -105.02731 534.71435
|
|
2450.0000 -108.16829 -105.27354 2.89475 1.97260 -105.21472 510.30408
|
|
2455.0000 -108.05013 -104.87647 3.17366 1.99080 -104.98792 531.29879
|
|
2460.0000 -107.91564 -105.07194 2.84370 2.01037 -104.74407 548.48141
|
|
2465.0000 -107.68056 -104.35196 3.32860 2.01137 -104.73159 529.16702
|
|
2470.0000 -107.33234 -104.41362 2.91872 2.04434 -104.32067 541.62913
|
|
2475.0000 -107.41724 -104.41619 3.00105 2.00169 -104.85225 507.70473
|
|
2480.0000 -108.09862 -103.92460 4.17401 2.05929 -104.13430 587.64684
|
|
2485.0000 -108.37009 -103.94232 4.42777 2.08082 -103.86605 617.67788
|
|
2490.0000 -108.03082 -104.27109 3.75973 2.03779 -104.40226 602.85816
|
|
2495.0000 -108.47739 -105.52062 2.95677 2.00557 -104.80388 558.78239
|
|
2500.0000 -107.14144 -104.45491 2.68653 1.98898 -105.01060 533.82280
|
|
MELTING PROCESS: loop number 11 T-loop= 574.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 574.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.74558 -0.27393 -2.61886
|
|
force_rgl> df(natom) -0.00501 1.62324 2.25756
|
|
2505.0000 -107.58669 -104.37928 3.20741 2.01936 -104.63205 547.42891
|
|
2510.0000 -107.96776 -104.99774 2.97002 2.03456 -104.44249 583.63649
|
|
2515.0000 -107.54581 -104.39666 3.14915 1.97975 -105.12566 517.90618
|
|
2520.0000 -108.30016 -105.22011 3.08005 1.99831 -104.89440 513.62860
|
|
2525.0000 -107.38741 -104.50011 2.88730 2.00381 -104.82585 536.05109
|
|
2530.0000 -107.68748 -104.74816 2.93931 2.00113 -104.85924 536.75596
|
|
2535.0000 -107.67550 -104.03536 3.64014 2.04704 -104.28701 572.98559
|
|
2540.0000 -107.52667 -103.92029 3.60638 2.05604 -104.17485 567.08863
|
|
2545.0000 -107.29484 -104.14432 3.15052 2.02547 -104.55579 535.78181
|
|
2550.0000 -107.07266 -104.19361 2.87905 2.03163 -104.47907 552.38205
|
|
2555.0000 -107.58843 -104.25990 3.32853 2.03099 -104.48700 546.30587
|
|
2560.0000 -107.25451 -103.70463 3.54988 2.06141 -104.10796 585.29129
|
|
2565.0000 -107.32195 -103.57148 3.75047 2.07750 -103.90742 608.66138
|
|
2570.0000 -107.67662 -104.41870 3.25792 2.05369 -104.20408 605.20188
|
|
2575.0000 -107.07962 -103.76218 3.31744 2.06825 -104.02271 606.32685
|
|
2580.0000 -107.58302 -103.23470 4.34832 2.10805 -103.52664 641.60925
|
|
2585.0000 -107.16640 -103.90714 3.25925 2.10685 -103.54158 634.81396
|
|
2590.0000 -107.67313 -103.78928 3.88385 2.10781 -103.52959 628.49577
|
|
2595.0000 -107.96215 -103.61943 4.34272 2.10710 -103.53844 627.54111
|
|
2600.0000 -108.10024 -104.78226 3.31799 2.08821 -103.77383 601.56671
|
|
2605.0000 -108.28857 -104.26690 4.02167 2.00885 -104.76295 563.79938
|
|
2610.0000 -107.28053 -103.91902 3.36151 2.06605 -104.05004 607.50621
|
|
2615.0000 -107.94637 -104.22957 3.71680 2.05542 -104.18253 592.96712
|
|
2620.0000 -106.35904 -102.68307 3.67597 2.10458 -103.56982 638.19050
|
|
2625.0000 -107.88452 -103.09343 4.79109 2.11880 -103.39266 642.47067
|
|
2630.0000 -107.60399 -104.69622 2.90777 2.04973 -104.25353 587.34241
|
|
2635.0000 -107.49237 -104.62902 2.86335 2.02009 -104.62287 562.93539
|
|
2640.0000 -106.47184 -103.13839 3.33345 2.08246 -103.84552 599.31783
|
|
2645.0000 -106.48236 -102.82347 3.65889 2.11998 -103.37796 615.67514
|
|
2650.0000 -107.13387 -103.31419 3.81968 2.14749 -103.03505 647.28148
|
|
2655.0000 -107.77595 -104.14484 3.63111 2.09041 -103.74650 609.62282
|
|
2660.0000 -107.07306 -104.29810 2.77496 2.02650 -104.54294 538.99550
|
|
2665.0000 -107.82268 -104.53504 3.28764 2.06981 -104.00321 609.25829
|
|
2670.0000 -107.85802 -104.90670 2.95132 2.00333 -104.83177 555.32589
|
|
2675.0000 -108.07111 -105.27263 2.79848 1.99478 -104.93837 519.78144
|
|
2680.0000 -108.01723 -104.74469 3.27254 1.96943 -105.25424 502.15455
|
|
2685.0000 -107.45392 -104.60790 2.84601 1.98507 -105.05937 512.30537
|
|
2690.0000 -107.97578 -104.74656 3.22923 2.04002 -104.37453 569.46658
|
|
2695.0000 -107.63489 -104.73245 2.90244 1.99171 -104.97666 508.77286
|
|
2700.0000 -107.89087 -104.20574 3.68512 2.00725 -104.78298 534.40484
|
|
2705.0000 -107.53540 -104.57897 2.95644 2.06349 -104.08203 613.78939
|
|
2710.0000 -107.13003 -104.47438 2.65565 2.02753 -104.53012 563.07181
|
|
2715.0000 -107.00038 -104.43837 2.56202 2.01723 -104.65851 543.08902
|
|
2720.0000 -107.22388 -104.42684 2.79704 2.06508 -104.06213 553.02719
|
|
2725.0000 -107.45005 -104.53948 2.91057 2.01139 -104.73135 501.84402
|
|
2730.0000 -107.22142 -104.14311 3.07830 2.05402 -104.20006 577.55381
|
|
2735.0000 -107.33119 -103.51637 3.81483 2.08625 -103.79830 602.41860
|
|
2740.0000 -107.25440 -104.20295 3.05145 2.08586 -103.80322 576.55194
|
|
2745.0000 -107.16149 -104.10487 3.05662 2.06702 -104.03801 589.99445
|
|
2750.0000 -106.87750 -103.48033 3.39717 2.08222 -103.84857 593.75588
|
|
MELTING PROCESS: loop number 12 T-loop= 599.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 599.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.07262 -1.43020 1.28325
|
|
force_rgl> df(natom) -1.28168 0.82574 -0.41041
|
|
2755.0000 -106.35867 -102.53697 3.82170 2.13998 -103.12868 615.96058
|
|
2760.0000 -106.38697 -103.52016 2.86681 2.13064 -103.24510 622.74472
|
|
2765.0000 -107.76010 -104.42203 3.33806 2.06284 -104.09007 566.60801
|
|
2770.0000 -107.12591 -103.72817 3.39773 2.05381 -104.20268 581.17330
|
|
2775.0000 -107.62048 -104.78140 2.83908 2.06733 -104.03409 604.31127
|
|
2780.0000 -107.63427 -103.73327 3.90099 2.05731 -104.15896 563.76524
|
|
2785.0000 -106.06452 -102.56625 3.49827 2.11873 -103.39353 639.75159
|
|
2790.0000 -106.93508 -102.77625 4.15883 2.17030 -102.75074 663.18954
|
|
2795.0000 -107.01813 -103.76634 3.25180 2.12731 -103.28655 650.24700
|
|
2800.0000 -106.88027 -103.52382 3.35645 2.12314 -103.33854 616.38785
|
|
2805.0000 -107.68144 -104.96423 2.71721 2.02824 -104.52135 542.29510
|
|
2810.0000 -107.45586 -104.65703 2.79883 2.02146 -104.60578 522.16979
|
|
2815.0000 -106.96180 -103.08816 3.87364 2.09616 -103.67482 596.57821
|
|
2820.0000 -107.04969 -103.25774 3.79196 2.13940 -103.13591 663.99551
|
|
2825.0000 -106.01608 -102.97316 3.04292 2.14197 -103.10380 629.97782
|
|
2830.0000 -106.44551 -102.54665 3.89886 2.15651 -102.92267 660.01410
|
|
2835.0000 -107.16525 -103.11862 4.04663 2.14048 -103.12247 634.28605
|
|
2840.0000 -107.07885 -103.75200 3.32685 2.11256 -103.47041 599.60824
|
|
2845.0000 -106.52280 -102.69360 3.82920 2.11711 -103.41366 629.94697
|
|
2850.0000 -106.98998 -103.68476 3.30522 2.15054 -102.99706 659.17088
|
|
2855.0000 -107.42793 -104.63333 2.79460 2.06912 -104.01178 562.82291
|
|
2860.0000 -107.56621 -104.07389 3.49233 2.03609 -104.42351 554.47247
|
|
2865.0000 -107.86817 -103.91061 3.95757 2.06104 -104.11246 599.91293
|
|
2870.0000 -107.09549 -103.69105 3.40444 2.07661 -103.91846 593.56314
|
|
2875.0000 -108.23371 -105.00303 3.23069 2.08413 -103.82472 609.67590
|
|
2880.0000 -107.12125 -104.61834 2.50291 2.01890 -104.63770 560.54291
|
|
2885.0000 -107.64580 -104.06503 3.58077 2.02474 -104.56495 546.03954
|
|
2890.0000 -107.70187 -104.25836 3.44351 2.07545 -103.93292 593.90763
|
|
2895.0000 -107.73574 -104.31251 3.42323 2.05964 -104.12995 560.67065
|
|
2900.0000 -108.45713 -105.02744 3.42969 2.05072 -104.24109 590.95274
|
|
2905.0000 -107.98037 -104.88327 3.09710 2.00432 -104.81942 560.76373
|
|
2910.0000 -107.42425 -104.04606 3.37819 2.04912 -104.26105 583.71140
|
|
2915.0000 -107.56022 -104.28404 3.27618 2.06463 -104.06774 594.78074
|
|
2920.0000 -107.85923 -104.73151 3.12773 2.04836 -104.27059 567.53934
|
|
2925.0000 -107.88562 -105.13168 2.75394 1.99842 -104.89296 547.46191
|
|
2930.0000 -108.06131 -104.31763 3.74368 1.99004 -104.99746 541.05521
|
|
2935.0000 -107.45995 -103.68033 3.77963 2.06289 -104.08942 595.21293
|
|
2940.0000 -106.64539 -103.31613 3.32925 2.10169 -103.60590 618.21123
|
|
2945.0000 -107.04140 -103.65508 3.38632 2.10532 -103.56064 621.03961
|
|
2950.0000 -107.38394 -104.56433 2.81961 2.07104 -103.98792 593.61997
|
|
2955.0000 -107.27407 -104.53050 2.74357 2.01706 -104.66062 526.81854
|
|
2960.0000 -106.51213 -103.60591 2.90622 2.07935 -103.88437 582.92603
|
|
2965.0000 -106.91330 -103.63161 3.28169 2.10235 -103.59769 587.40763
|
|
2970.0000 -105.88560 -102.61410 3.27149 2.16745 -102.78632 679.76848
|
|
2975.0000 -108.04612 -104.79087 3.25525 2.09254 -103.71997 613.23850
|
|
2980.0000 -106.84387 -102.98748 3.85638 2.06253 -104.09397 589.49197
|
|
2985.0000 -107.02162 -103.40011 3.62151 2.12334 -103.33603 653.35078
|
|
2990.0000 -107.30596 -104.35826 2.94771 2.06619 -104.04832 603.27332
|
|
2995.0000 -106.60112 -103.45333 3.14779 2.11358 -103.45771 612.58312
|
|
3000.0000 -107.62392 -104.44885 3.17507 2.10040 -103.62198 587.08563
|
|
MELTING PROCESS: loop number 13 T-loop= 624.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 624.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.46605 -0.19166 -0.28032
|
|
force_rgl> df(natom) -1.71354 -1.18227 1.46157
|
|
3005.0000 -107.29092 -103.28914 4.00178 2.09313 -103.71252 597.85218
|
|
3010.0000 -106.74500 -103.57663 3.16837 2.13732 -103.16179 643.49488
|
|
3015.0000 -107.78041 -104.26819 3.51222 2.07485 -103.94036 584.97909
|
|
3020.0000 -107.43952 -103.64748 3.79205 2.07503 -103.93821 573.04478
|
|
3025.0000 -107.52882 -104.14549 3.38334 2.05631 -104.17147 592.74079
|
|
3030.0000 -106.27030 -103.00057 3.26973 2.10263 -103.59412 597.49544
|
|
3035.0000 -105.82108 -102.36334 3.45774 2.18537 -102.56290 659.15457
|
|
3040.0000 -106.40541 -102.85339 3.55201 2.16986 -102.75626 669.14603
|
|
3045.0000 -105.93906 -102.45968 3.47937 2.16605 -102.80376 663.94886
|
|
3050.0000 -106.25525 -102.40433 3.85091 2.19145 -102.48717 704.54141
|
|
3055.0000 -106.51022 -102.92501 3.58522 2.16612 -102.80292 694.43500
|
|
3060.0000 -106.39370 -102.66226 3.73144 2.13878 -103.14367 667.87574
|
|
3065.0000 -107.06374 -104.79907 2.26467 2.08572 -103.80488 595.47485
|
|
3070.0000 -106.97258 -103.09225 3.88033 2.07791 -103.90221 595.84165
|
|
3075.0000 -106.72542 -103.07844 3.64698 2.16407 -102.82837 703.10078
|
|
3080.0000 -107.48950 -103.69652 3.79298 2.13171 -103.23168 611.84303
|
|
3085.0000 -107.24183 -104.23865 3.00318 2.07356 -103.95651 605.49312
|
|
3090.0000 -107.12801 -103.30053 3.82748 2.10662 -103.54448 598.87783
|
|
3095.0000 -107.33140 -103.24113 4.09026 2.14503 -103.06570 629.80425
|
|
3100.0000 -107.17436 -104.13346 3.04090 2.09234 -103.72238 611.20746
|
|
3105.0000 -106.71351 -103.46684 3.24668 2.09786 -103.65368 591.80560
|
|
3110.0000 -107.17698 -103.08787 4.08911 2.14743 -103.03585 650.65458
|
|
3115.0000 -107.96073 -104.35084 3.60990 2.09150 -103.73285 613.87857
|
|
3120.0000 -106.95355 -103.28144 3.67211 2.09793 -103.65272 600.32301
|
|
3125.0000 -107.20897 -103.28444 3.92453 2.12427 -103.32444 623.34295
|
|
3130.0000 -107.84023 -104.51145 3.32878 2.08114 -103.86199 608.19251
|
|
3135.0000 -106.71023 -103.20288 3.50735 2.04563 -104.30454 566.39826
|
|
3140.0000 -107.01156 -104.13114 2.88042 2.08951 -103.75767 586.62870
|
|
3145.0000 -107.11531 -103.59621 3.51910 2.08373 -103.82971 581.89855
|
|
3150.0000 -106.81891 -103.26299 3.55592 2.10929 -103.51118 608.13776
|
|
3155.0000 -107.56750 -104.12244 3.44506 2.09510 -103.68804 620.94312
|
|
3160.0000 -106.86877 -102.84680 4.02197 2.12296 -103.34074 630.14676
|
|
3165.0000 -106.62307 -102.75539 3.86769 2.19547 -102.43712 682.09599
|
|
3170.0000 -106.50116 -102.16005 4.34111 2.22101 -102.11877 676.31576
|
|
3175.0000 -107.28908 -102.50038 4.78870 2.21769 -102.16013 721.42680
|
|
3180.0000 -106.95639 -102.76159 4.19480 2.15622 -102.92624 665.56916
|
|
3185.0000 -106.79558 -102.25946 4.53613 2.20504 -102.31785 702.96953
|
|
3190.0000 -106.70105 -102.37023 4.33082 2.20474 -102.32151 711.28454
|
|
3195.0000 -106.53978 -102.16913 4.37065 2.20623 -102.30296 700.87547
|
|
3200.0000 -107.25568 -103.24498 4.01070 2.19751 -102.41164 709.16975
|
|
3205.0000 -107.53747 -103.82149 3.71598 2.13353 -103.20910 639.77814
|
|
3210.0000 -107.50556 -103.77009 3.73547 2.13405 -103.20258 649.16965
|
|
3215.0000 -107.41729 -104.06045 3.35684 2.07940 -103.88370 573.73934
|
|
3220.0000 -108.44750 -104.76972 3.67777 2.06983 -104.00300 593.91002
|
|
3225.0000 -107.86998 -104.50334 3.36664 2.04719 -104.28514 588.67231
|
|
3230.0000 -107.25537 -104.29264 2.96273 2.06702 -104.03804 611.50260
|
|
3235.0000 -107.53950 -104.35399 3.18551 2.02649 -104.54317 547.63804
|
|
3240.0000 -107.00949 -103.76311 3.24639 2.03477 -104.43994 577.86626
|
|
3245.0000 -107.36837 -104.52033 2.84804 2.09134 -103.73483 624.72851
|
|
3250.0000 -107.49484 -104.05109 3.44375 2.00257 -104.84122 539.88089
|
|
MELTING PROCESS: loop number 14 T-loop= 649.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 649.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.83971 -1.26712 1.80473
|
|
force_rgl> df(natom) -0.92433 -0.31291 1.79561
|
|
3255.0000 -107.38646 -104.63087 2.75560 2.07506 -103.93774 597.07800
|
|
3260.0000 -107.41144 -104.19792 3.21352 2.04037 -104.37016 555.14585
|
|
3265.0000 -107.22800 -103.61090 3.61711 2.05900 -104.13791 580.21486
|
|
3270.0000 -106.54300 -102.17712 4.36588 2.18355 -102.58569 672.85558
|
|
3275.0000 -106.93033 -102.87060 4.05973 2.16577 -102.80722 686.96074
|
|
3280.0000 -107.88491 -104.86099 3.02392 2.12342 -103.33511 657.82495
|
|
3285.0000 -106.87200 -104.45467 2.41733 2.07338 -103.95867 571.96300
|
|
3290.0000 -106.63274 -102.54795 4.08479 2.10494 -103.56540 599.34630
|
|
3295.0000 -106.37345 -102.85478 3.51867 2.16461 -102.82166 647.31687
|
|
3300.0000 -106.02977 -102.16455 3.86521 2.19878 -102.39579 632.92088
|
|
3305.0000 -105.95909 -102.13678 3.82231 2.21276 -102.22160 662.07606
|
|
3310.0000 -106.94293 -102.72169 4.22123 2.18997 -102.50567 658.77654
|
|
3315.0000 -107.32608 -103.53780 3.78828 2.13518 -103.18853 657.46506
|
|
3320.0000 -107.01358 -103.97409 3.03949 2.13732 -103.16177 618.88761
|
|
3325.0000 -106.59475 -103.03749 3.55726 2.13164 -103.23254 610.90899
|
|
3330.0000 -107.06691 -103.16450 3.90241 2.15545 -102.93587 686.46414
|
|
3335.0000 -106.92250 -103.02989 3.89261 2.17331 -102.71322 639.64978
|
|
3340.0000 -107.32502 -103.71709 3.60792 2.15837 -102.89951 666.25101
|
|
3345.0000 -106.91100 -103.14911 3.76189 2.09301 -103.71403 605.75421
|
|
3350.0000 -106.25429 -102.68016 3.57413 2.14101 -103.11588 663.15605
|
|
3355.0000 -105.85564 -101.88686 3.96877 2.24316 -101.84273 718.60340
|
|
3360.0000 -105.85687 -101.72227 4.13461 2.21532 -102.18972 689.45161
|
|
3365.0000 -106.21508 -102.57306 3.64201 2.25167 -101.73665 722.20907
|
|
3370.0000 -106.32756 -102.80388 3.52368 2.16111 -102.86527 650.52344
|
|
3375.0000 -106.56447 -103.74531 2.81916 2.10948 -103.50878 622.28562
|
|
3380.0000 -106.96220 -103.70580 3.25640 2.09912 -103.63785 617.41457
|
|
3385.0000 -106.89366 -103.17438 3.71928 2.08052 -103.86976 605.57851
|
|
3390.0000 -106.66684 -102.77513 3.89171 2.14143 -103.11056 635.91294
|
|
3395.0000 -105.85915 -102.41460 3.44455 2.16860 -102.77193 659.03002
|
|
3400.0000 -106.61400 -102.35556 4.25844 2.19946 -102.38734 684.16120
|
|
3405.0000 -107.28790 -103.20636 4.08154 2.12296 -103.34079 631.52643
|
|
3410.0000 -106.02971 -101.34413 4.68557 2.24311 -101.84329 734.68361
|
|
3415.0000 -106.64372 -102.90733 3.73639 2.21263 -102.22324 689.90658
|
|
3420.0000 -107.33529 -104.23198 3.10331 2.08918 -103.76174 628.44063
|
|
3425.0000 -107.50359 -104.40208 3.10152 2.03417 -104.44742 543.02872
|
|
3430.0000 -106.33769 -103.16939 3.16830 2.10007 -103.62605 597.00337
|
|
3435.0000 -106.66381 -102.67139 3.99242 2.17178 -102.73236 661.24395
|
|
3440.0000 -106.49645 -102.45829 4.03816 2.17771 -102.65844 681.03980
|
|
3445.0000 -106.23751 -102.80454 3.43296 2.19519 -102.44058 694.04736
|
|
3450.0000 -106.07928 -102.49633 3.58295 2.20444 -102.32533 696.71182
|
|
3455.0000 -107.36623 -104.59561 2.77062 2.08801 -103.77634 600.56894
|
|
3460.0000 -107.10831 -103.65193 3.45638 2.07750 -103.90732 599.48052
|
|
3465.0000 -107.41052 -104.08170 3.32882 2.08458 -103.81915 582.04471
|
|
3470.0000 -105.69000 -102.46611 3.22388 2.14025 -103.12529 634.14519
|
|
3475.0000 -106.69166 -103.28256 3.40910 2.17290 -102.71842 659.52003
|
|
3480.0000 -106.97835 -103.65991 3.31844 2.10520 -103.56215 614.43752
|
|
3485.0000 -107.61591 -104.14794 3.46797 2.05971 -104.12909 587.86834
|
|
3490.0000 -106.88727 -103.65268 3.23458 2.10420 -103.57463 619.86359
|
|
3495.0000 -106.47179 -101.93194 4.53985 2.16041 -102.87400 682.95745
|
|
3500.0000 -106.61318 -102.33568 4.27750 2.22866 -102.02346 751.74911
|
|
MELTING PROCESS: loop number 15 T-loop= 674.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 674.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.20818 0.36964 -2.49014
|
|
force_rgl> df(natom) 4.31104 4.15780 2.04555
|
|
3505.0000 -106.10051 -102.16008 3.94044 2.22073 -102.12226 725.29848
|
|
3510.0000 -106.62881 -103.28957 3.33925 2.18735 -102.53822 657.34370
|
|
3515.0000 -105.61741 -101.55900 4.05841 2.16914 -102.76520 643.44373
|
|
3520.0000 -105.81643 -102.34283 3.47360 2.25341 -101.71488 723.31512
|
|
3525.0000 -106.13544 -102.04588 4.08956 2.19860 -102.39811 701.64772
|
|
3530.0000 -106.61619 -102.94759 3.66860 2.18230 -102.60123 662.19502
|
|
3535.0000 -105.67970 -102.21873 3.46097 2.19457 -102.44832 674.59677
|
|
3540.0000 -105.17505 -100.30688 4.86817 2.26839 -101.52827 736.74218
|
|
3545.0000 -105.74341 -101.30194 4.44147 2.31894 -100.89827 794.93365
|
|
3550.0000 -106.98197 -103.30428 3.67769 2.20617 -102.30371 711.91790
|
|
3555.0000 -107.37474 -103.50966 3.86508 2.11349 -103.45886 639.05454
|
|
3560.0000 -106.69088 -103.43681 3.25407 2.08653 -103.79485 599.09217
|
|
3565.0000 -107.26124 -103.53471 3.72653 2.10534 -103.56036 621.51685
|
|
3570.0000 -107.02609 -102.48826 4.53782 2.14174 -103.10668 640.62198
|
|
3575.0000 -105.59385 -101.20292 4.39093 2.28509 -101.32006 772.89299
|
|
3580.0000 -105.28023 -101.67697 3.60325 2.24070 -101.87336 720.95820
|
|
3585.0000 -105.64983 -101.83289 3.81694 2.22516 -102.06709 710.99086
|
|
3590.0000 -107.31208 -103.09546 4.21662 2.17189 -102.73100 646.03621
|
|
3595.0000 -106.76072 -102.55498 4.20574 2.13395 -103.20383 646.30518
|
|
3600.0000 -105.84032 -102.75287 3.08745 2.21633 -102.17713 705.41129
|
|
3605.0000 -106.31010 -102.77786 3.53224 2.16923 -102.76416 672.20891
|
|
3610.0000 -107.96773 -104.78162 3.18611 2.08610 -103.80014 617.55108
|
|
3615.0000 -107.49223 -104.65523 2.83700 2.01902 -104.63629 569.20923
|
|
3620.0000 -107.33113 -103.50743 3.82370 2.04221 -104.34722 570.25845
|
|
3625.0000 -105.85077 -102.80340 3.04737 2.15893 -102.89252 667.83011
|
|
3630.0000 -106.96572 -103.10865 3.85708 2.15086 -102.99304 652.35063
|
|
3635.0000 -107.46353 -104.00625 3.45727 2.09153 -103.73255 628.15448
|
|
3640.0000 -106.00856 -102.76894 3.23962 2.06856 -104.01877 593.12176
|
|
3645.0000 -105.92721 -102.29833 3.62888 2.19411 -102.45407 707.76468
|
|
3650.0000 -107.39675 -103.58402 3.81273 2.10631 -103.54826 627.01713
|
|
3655.0000 -106.63370 -103.23705 3.39665 2.12248 -103.34678 626.85679
|
|
3660.0000 -105.83280 -102.32306 3.50974 2.13592 -103.17922 652.16677
|
|
3665.0000 -106.52492 -103.30557 3.21935 2.17979 -102.63246 659.12818
|
|
3670.0000 -107.18468 -103.47015 3.71453 2.16152 -102.86019 657.22056
|
|
3675.0000 -106.95083 -102.94941 4.00141 2.11822 -103.39981 637.70973
|
|
3680.0000 -106.51424 -102.74560 3.76864 2.15129 -102.98764 696.65725
|
|
3685.0000 -106.02376 -101.80961 4.21415 2.19521 -102.44036 681.98579
|
|
3690.0000 -106.36098 -101.79280 4.56819 2.24962 -101.76216 720.44109
|
|
3695.0000 -106.63503 -102.40710 4.22793 2.24158 -101.86233 707.52782
|
|
3700.0000 -106.54250 -102.72775 3.81476 2.18774 -102.53340 660.13319
|
|
3705.0000 -105.74436 -102.87012 2.87423 2.16659 -102.79706 660.71787
|
|
3710.0000 -106.23482 -102.51396 3.72087 2.11504 -103.43947 612.21691
|
|
3715.0000 -106.15534 -102.83252 3.32282 2.15615 -102.92714 641.96932
|
|
3720.0000 -106.97686 -103.51214 3.46472 2.15832 -102.90014 648.65656
|
|
3725.0000 -106.77230 -102.48923 4.28307 2.12648 -103.29688 648.46868
|
|
3730.0000 -106.22837 -102.00328 4.22509 2.24035 -101.87765 735.31863
|
|
3735.0000 -106.28952 -102.30953 3.97999 2.21763 -102.16092 699.18379
|
|
3740.0000 -106.23916 -103.14114 3.09802 2.15138 -102.98652 637.08002
|
|
3745.0000 -106.76500 -103.31350 3.45150 2.09071 -103.74279 585.61673
|
|
3750.0000 -106.66876 -103.72244 2.94632 2.15062 -102.99605 657.41041
|
|
MELTING PROCESS: loop number 16 T-loop= 699.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 699.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.76234 2.12013 2.81948
|
|
force_rgl> df(natom) 1.61069 -2.81258 -0.93700
|
|
3755.0000 -107.23369 -104.03234 3.20135 2.11096 -103.49035 628.34283
|
|
3760.0000 -107.39212 -103.53516 3.85695 2.10059 -103.61960 615.02453
|
|
3765.0000 -106.04496 -102.51127 3.53369 2.08585 -103.80326 589.66961
|
|
3770.0000 -106.74092 -102.49455 4.24637 2.21082 -102.24572 685.80512
|
|
3775.0000 -105.90651 -102.53512 3.37140 2.16804 -102.77892 650.90846
|
|
3780.0000 -107.11676 -103.69546 3.42130 2.16691 -102.79307 639.11942
|
|
3785.0000 -106.69103 -102.62975 4.06127 2.14030 -103.12470 621.51043
|
|
3790.0000 -105.61183 -102.40038 3.21145 2.19852 -102.39906 653.94037
|
|
3795.0000 -106.19886 -102.15414 4.04473 2.21631 -102.17732 716.48748
|
|
3800.0000 -106.00913 -101.58695 4.42219 2.28750 -101.29006 755.67972
|
|
3805.0000 -105.65870 -101.62574 4.03295 2.26443 -101.57763 731.08131
|
|
3810.0000 -106.05750 -102.15086 3.90663 2.26149 -101.61427 705.37199
|
|
3815.0000 -106.11011 -101.40482 4.70529 2.21663 -102.17332 703.57066
|
|
3820.0000 -106.87574 -103.18840 3.68734 2.22030 -102.12756 721.88411
|
|
3825.0000 -106.22872 -102.85486 3.37386 2.15637 -102.92438 683.76753
|
|
3830.0000 -106.06590 -102.02022 4.04567 2.20609 -102.30469 690.56266
|
|
3835.0000 -106.97815 -102.29746 4.68070 2.22708 -102.04312 722.96600
|
|
3840.0000 -105.57992 -101.57389 4.00603 2.21243 -102.22569 707.32811
|
|
3845.0000 -105.85150 -102.04619 3.80531 2.23262 -101.97402 670.24348
|
|
3850.0000 -107.28238 -103.61055 3.67184 2.14251 -103.09713 653.68231
|
|
3855.0000 -107.45092 -103.35211 4.09881 2.06239 -104.09568 600.58940
|
|
3860.0000 -107.26972 -103.42084 3.84889 2.12214 -103.35101 636.44903
|
|
3865.0000 -106.87990 -103.09894 3.78096 2.12080 -103.36777 646.04792
|
|
3870.0000 -105.04180 -100.59270 4.44910 2.25727 -101.66680 744.61738
|
|
3875.0000 -105.49347 -100.79335 4.70013 2.29854 -101.15250 794.71481
|
|
3880.0000 -106.03992 -100.81379 5.22613 2.37183 -100.23900 794.69067
|
|
3885.0000 -105.88731 -100.97312 4.91418 2.33366 -100.71470 784.37728
|
|
3890.0000 -105.90923 -102.03147 3.87776 2.20162 -102.36042 713.73562
|
|
3895.0000 -105.53869 -101.93684 3.60185 2.21746 -102.16301 729.18985
|
|
3900.0000 -106.59241 -103.02445 3.56797 2.23593 -101.93280 731.89179
|
|
3905.0000 -106.87390 -102.64808 4.22582 2.17527 -102.68887 680.02452
|
|
3910.0000 -106.14500 -103.21803 2.92697 2.16245 -102.84865 663.78991
|
|
3915.0000 -106.18946 -101.68203 4.50744 2.19783 -102.40765 671.12374
|
|
3920.0000 -106.26765 -102.88115 3.38650 2.15016 -103.00179 660.16556
|
|
3925.0000 -106.15140 -102.97842 3.17298 2.14104 -103.11541 645.68845
|
|
3930.0000 -106.40805 -102.65145 3.75661 2.18207 -102.60409 695.30595
|
|
3935.0000 -106.14894 -102.24513 3.90381 2.21072 -102.24695 700.68809
|
|
3940.0000 -106.45197 -103.02772 3.42426 2.16967 -102.75862 657.65557
|
|
3945.0000 -106.04448 -101.75738 4.28710 2.14156 -103.10900 670.06313
|
|
3950.0000 -106.67743 -102.17623 4.50120 2.21956 -102.13680 733.75823
|
|
3955.0000 -106.19141 -102.22190 3.96951 2.21644 -102.17577 705.71381
|
|
3960.0000 -106.18950 -103.20339 2.98611 2.20391 -102.33189 682.88907
|
|
3965.0000 -105.42639 -101.47970 3.94669 2.22057 -102.12419 734.82644
|
|
3970.0000 -105.53756 -101.45365 4.08390 2.26159 -101.61294 741.60370
|
|
3975.0000 -105.80222 -102.11207 3.69015 2.26310 -101.59420 717.54134
|
|
3980.0000 -106.21572 -102.76787 3.44784 2.21176 -102.23407 714.08708
|
|
3985.0000 -106.55799 -102.82809 3.72990 2.16115 -102.86481 648.10678
|
|
3990.0000 -106.07492 -102.07749 3.99743 2.19101 -102.49260 666.21027
|
|
3995.0000 -105.99410 -101.65924 4.33485 2.27575 -101.43653 748.82975
|
|
4000.0000 -106.57499 -103.03854 3.53645 2.20164 -102.36022 693.22479
|
|
MELTING PROCESS: loop number 17 T-loop= 724.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 724.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.80001 -0.63585 3.14599
|
|
force_rgl> df(natom) -1.24847 -0.00856 0.29197
|
|
4005.0000 -105.75914 -101.97104 3.78810 2.15907 -102.89069 648.89412
|
|
4010.0000 -106.24531 -102.05701 4.18829 2.21735 -102.16435 717.01126
|
|
4015.0000 -105.96087 -101.87594 4.08494 2.22422 -102.07879 713.12930
|
|
4020.0000 -106.70591 -102.70371 4.00220 2.27879 -101.39859 751.01217
|
|
4025.0000 -105.72562 -101.22108 4.50453 2.25686 -101.67190 726.57878
|
|
4030.0000 -106.16281 -101.47148 4.69133 2.27629 -101.42977 783.14425
|
|
4035.0000 -105.94765 -102.05654 3.89111 2.23070 -101.99802 733.05691
|
|
4040.0000 -105.52753 -101.41937 4.10816 2.25488 -101.69657 739.61397
|
|
4045.0000 -106.51495 -102.26748 4.24746 2.23525 -101.94125 719.65731
|
|
4050.0000 -106.06147 -101.64695 4.41452 2.23794 -101.90779 705.95417
|
|
4055.0000 -106.66504 -102.80376 3.86128 2.20604 -102.30534 670.70297
|
|
4060.0000 -106.06388 -102.29904 3.76485 2.18120 -102.61486 691.46914
|
|
4065.0000 -106.02523 -102.37459 3.65064 2.21456 -102.19911 689.94776
|
|
4070.0000 -105.71320 -102.22681 3.48639 2.23158 -101.98703 728.10782
|
|
4075.0000 -105.86907 -101.74546 4.12361 2.21019 -102.25357 692.98605
|
|
4080.0000 -106.72498 -102.94782 3.77716 2.17471 -102.69583 657.06067
|
|
4085.0000 -106.47753 -102.56302 3.91451 2.11666 -103.41930 637.56782
|
|
4090.0000 -106.77467 -101.87005 4.90462 2.16981 -102.75685 669.36183
|
|
4095.0000 -105.62773 -101.85394 3.77378 2.26440 -101.57802 751.47711
|
|
4100.0000 -106.43452 -102.45519 3.97934 2.25042 -101.75219 732.63349
|
|
4105.0000 -106.17213 -102.46803 3.70410 2.20852 -102.27437 695.55566
|
|
4110.0000 -106.03709 -101.93715 4.09994 2.24673 -101.79818 736.86144
|
|
4115.0000 -106.13189 -102.27817 3.85372 2.21323 -102.21576 679.85961
|
|
4120.0000 -105.63165 -101.74012 3.89153 2.23417 -101.95478 700.66918
|
|
4125.0000 -105.92664 -102.28797 3.63868 2.24820 -101.77988 744.61745
|
|
4130.0000 -105.84344 -102.09244 3.75100 2.22802 -102.03136 729.45462
|
|
4135.0000 -106.04049 -102.40552 3.63498 2.19565 -102.43482 658.27263
|
|
4140.0000 -106.64214 -102.72959 3.91255 2.19478 -102.44564 677.26745
|
|
4145.0000 -105.91687 -101.41429 4.50258 2.20667 -102.29747 698.73913
|
|
4150.0000 -107.28159 -103.04492 4.23667 2.21486 -102.19546 711.46402
|
|
4155.0000 -106.31317 -102.01332 4.29986 2.16260 -102.84674 665.75203
|
|
4160.0000 -105.97284 -101.90127 4.07157 2.28662 -101.30098 769.37661
|
|
4165.0000 -107.14479 -102.78543 4.35936 2.21091 -102.24467 692.18223
|
|
4170.0000 -106.87440 -102.70560 4.16880 2.16096 -102.86717 644.73241
|
|
4175.0000 -105.79048 -101.38387 4.40661 2.22776 -102.03465 709.28402
|
|
4180.0000 -106.03949 -102.25384 3.78565 2.23020 -102.00425 701.86926
|
|
4185.0000 -106.34693 -102.34332 4.00360 2.20168 -102.35961 662.94163
|
|
4190.0000 -104.79725 -100.87487 3.92238 2.27408 -101.45727 755.59784
|
|
4195.0000 -106.88499 -102.36886 4.51613 2.23897 -101.89495 734.71731
|
|
4200.0000 -105.70126 -102.05484 3.64642 2.23527 -101.94100 744.10981
|
|
4205.0000 -105.94166 -101.01078 4.93088 2.27161 -101.48811 743.26284
|
|
4210.0000 -105.58580 -101.43154 4.15426 2.27821 -101.40582 760.47164
|
|
4215.0000 -105.28570 -100.99542 4.29028 2.27685 -101.42275 739.73890
|
|
4220.0000 -106.38545 -102.13670 4.24876 2.27227 -101.47994 784.38986
|
|
4225.0000 -106.62496 -103.35243 3.27253 2.16582 -102.80656 686.07956
|
|
4230.0000 -107.39372 -103.11194 4.28178 2.11979 -103.38036 629.54130
|
|
4235.0000 -106.51561 -102.03032 4.48529 2.18132 -102.61344 681.23224
|
|
4240.0000 -106.83080 -102.60494 4.22586 2.18004 -102.62940 706.02765
|
|
4245.0000 -106.59508 -102.10339 4.49169 2.16853 -102.77285 667.52825
|
|
4250.0000 -107.21365 -103.65858 3.55507 2.13918 -103.13869 672.82673
|
|
MELTING PROCESS: loop number 18 T-loop= 749.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 749.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.07753 -1.80517 0.93759
|
|
force_rgl> df(natom) -0.51769 -1.77044 -3.58567
|
|
4255.0000 -106.79940 -103.08358 3.71582 2.14097 -103.11635 644.46616
|
|
4260.0000 -106.08042 -102.16030 3.92012 2.17302 -102.71685 676.80635
|
|
4265.0000 -105.84463 -100.75174 5.09290 2.27916 -101.39401 748.96589
|
|
4270.0000 -105.56682 -100.75683 4.80999 2.33196 -100.73600 805.85235
|
|
4275.0000 -106.76864 -102.21340 4.55524 2.28168 -101.36266 738.12434
|
|
4280.0000 -105.26407 -100.78328 4.48080 2.22472 -102.07253 704.96975
|
|
4285.0000 -105.30269 -100.60612 4.69657 2.31860 -100.90249 794.91710
|
|
4290.0000 -105.04636 -100.39716 4.64920 2.37269 -100.22827 829.12420
|
|
4295.0000 -106.23816 -101.63377 4.60439 2.31535 -100.94293 788.65239
|
|
4300.0000 -106.00192 -102.49005 3.51187 2.18771 -102.53383 672.60248
|
|
4305.0000 -105.83817 -101.75451 4.08366 2.25366 -101.71179 706.88132
|
|
4310.0000 -105.20805 -100.27311 4.93494 2.30252 -101.10290 753.34644
|
|
4315.0000 -105.30644 -101.47660 3.82984 2.35829 -100.40775 790.39180
|
|
4320.0000 -105.19534 -100.39016 4.80518 2.29930 -101.14306 761.21172
|
|
4325.0000 -105.45320 -101.12399 4.32921 2.33499 -100.69819 791.56744
|
|
4330.0000 -105.00299 -100.01075 4.99224 2.32792 -100.78627 813.99525
|
|
4335.0000 -105.94868 -102.43035 3.51834 2.33347 -100.71711 802.64565
|
|
4340.0000 -105.93521 -100.88382 5.05139 2.26860 -101.52564 745.57750
|
|
4345.0000 -106.07754 -101.05166 5.02589 2.32016 -100.88298 825.19582
|
|
4350.0000 -106.07707 -101.05380 5.02327 2.30891 -101.02317 785.20854
|
|
4355.0000 -105.66561 -102.23568 3.42993 2.25888 -101.64677 717.46993
|
|
4360.0000 -105.53836 -101.43330 4.10506 2.28745 -101.29075 728.50017
|
|
4365.0000 -105.78380 -102.17478 3.60902 2.24384 -101.83418 744.69491
|
|
4370.0000 -106.06766 -102.07549 3.99216 2.19783 -102.40762 656.09972
|
|
4375.0000 -106.42266 -102.20690 4.21575 2.23705 -101.91880 699.46317
|
|
4380.0000 -106.77588 -102.16045 4.61543 2.21993 -102.13226 701.62057
|
|
4385.0000 -105.96819 -101.76771 4.20048 2.21914 -102.14204 714.35630
|
|
4390.0000 -105.59495 -100.67145 4.92351 2.27840 -101.40350 764.64848
|
|
4395.0000 -104.75201 -100.45845 4.29356 2.34927 -100.52022 834.84331
|
|
4400.0000 -105.19194 -100.76659 4.42535 2.31696 -100.92295 794.06871
|
|
4405.0000 -105.54812 -100.84541 4.70271 2.33414 -100.70884 815.54026
|
|
4410.0000 -105.60461 -101.99134 3.61327 2.33772 -100.66419 802.10939
|
|
4415.0000 -105.84805 -101.97350 3.87455 2.24061 -101.87442 744.68139
|
|
4420.0000 -107.30209 -102.19798 5.10411 2.19628 -102.42696 704.11823
|
|
4425.0000 -106.57165 -102.64107 3.93058 2.18113 -102.61581 669.40975
|
|
4430.0000 -105.38739 -101.19712 4.19026 2.22562 -102.06133 711.47083
|
|
4435.0000 -104.84818 -100.31059 4.53760 2.35188 -100.48773 799.97754
|
|
4440.0000 -105.35300 -100.84487 4.50813 2.31484 -100.94937 747.72084
|
|
4445.0000 -105.05097 -99.93138 5.11959 2.38086 -100.12655 839.51296
|
|
4450.0000 -105.50988 -101.02941 4.48047 2.36344 -100.34362 775.23357
|
|
4455.0000 -103.92217 -99.01123 4.91094 2.40516 -99.82366 862.82367
|
|
4460.0000 -104.52419 -100.34185 4.18234 2.37421 -100.20943 807.27307
|
|
4465.0000 -105.11074 -100.14139 4.96935 2.36802 -100.28646 816.59148
|
|
4470.0000 -105.19968 -100.81426 4.38542 2.30632 -101.05546 742.76949
|
|
4475.0000 -105.40417 -101.14005 4.26412 2.33832 -100.65671 755.55296
|
|
4480.0000 -104.79185 -101.12377 3.66808 2.29897 -101.14712 770.36161
|
|
4485.0000 -105.09568 -100.04246 5.05322 2.36407 -100.33579 815.36456
|
|
4490.0000 -104.63087 -98.90087 5.73000 2.38119 -100.12242 848.55419
|
|
4495.0000 -105.02238 -100.88670 4.13568 2.38682 -100.05217 830.15967
|
|
4500.0000 -106.22189 -101.51714 4.70475 2.31396 -100.96023 780.97122
|
|
MELTING PROCESS: loop number 19 T-loop= 774.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 774.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.83578 0.74793 -3.67807
|
|
force_rgl> df(natom) -2.32124 -0.11644 -0.13087
|
|
4505.0000 -105.85627 -101.41512 4.44115 2.25182 -101.73482 743.13610
|
|
4510.0000 -106.52798 -102.07280 4.45519 2.28244 -101.35311 748.13189
|
|
4515.0000 -105.97470 -101.83613 4.13857 2.24068 -101.87366 756.25381
|
|
4520.0000 -104.18324 -100.12576 4.05747 2.33938 -100.64352 798.48333
|
|
4525.0000 -105.71726 -101.67854 4.03872 2.27027 -101.50481 743.76318
|
|
4530.0000 -106.10001 -101.46892 4.63109 2.25099 -101.74509 748.41290
|
|
4535.0000 -106.21266 -100.75881 5.45386 2.30372 -101.08794 762.32013
|
|
4540.0000 -105.93859 -100.98269 4.95591 2.26258 -101.60063 755.63560
|
|
4545.0000 -106.39759 -101.53388 4.86371 2.29675 -101.17473 781.41534
|
|
4550.0000 -106.20645 -101.38526 4.82119 2.24654 -101.80055 709.94184
|
|
4555.0000 -103.61555 -99.06234 4.55320 2.42197 -99.61414 877.47844
|
|
4560.0000 -104.70305 -100.69920 4.00386 2.37967 -100.14133 836.48348
|
|
4565.0000 -106.14597 -101.70115 4.44481 2.31324 -100.96922 789.54145
|
|
4570.0000 -105.88931 -100.64393 5.24538 2.26713 -101.54398 786.48630
|
|
4575.0000 -105.97463 -100.31273 5.66190 2.31170 -100.98849 793.12500
|
|
4580.0000 -103.93278 -100.18074 3.75204 2.36187 -100.36315 829.01703
|
|
4585.0000 -105.28455 -100.78475 4.49980 2.32256 -100.85311 812.12882
|
|
4590.0000 -105.34095 -100.96105 4.37990 2.30456 -101.07744 789.13210
|
|
4595.0000 -104.74413 -100.16334 4.58080 2.36852 -100.28033 816.34480
|
|
4600.0000 -104.19530 -100.38327 3.81203 2.34024 -100.63279 776.56386
|
|
4605.0000 -105.88392 -101.89071 3.99321 2.28867 -101.27553 766.05963
|
|
4610.0000 -105.64144 -100.70800 4.93344 2.25400 -101.70753 742.98235
|
|
4615.0000 -104.81850 -100.36049 4.45801 2.34778 -100.53882 825.95516
|
|
4620.0000 -105.34623 -100.98829 4.35794 2.30989 -101.01098 765.08232
|
|
4625.0000 -105.27310 -101.02362 4.24947 2.37760 -100.16718 843.39361
|
|
4630.0000 -105.41328 -100.69522 4.71806 2.32949 -100.76674 804.29883
|
|
4635.0000 -106.25240 -100.73556 5.51684 2.32884 -100.77487 807.53386
|
|
4640.0000 -106.30371 -101.58438 4.71933 2.26514 -101.56878 766.87877
|
|
4645.0000 -105.85111 -102.22740 3.62371 2.23417 -101.95477 746.58706
|
|
4650.0000 -105.14634 -101.19798 3.94836 2.29842 -101.15393 739.22314
|
|
4655.0000 -105.76822 -101.37124 4.39697 2.24532 -101.81572 749.52977
|
|
4660.0000 -105.70749 -101.21355 4.49394 2.25965 -101.63718 725.76914
|
|
4665.0000 -105.95496 -101.22853 4.72643 2.27448 -101.45239 763.86071
|
|
4670.0000 -104.42859 -100.36084 4.06775 2.32014 -100.88328 797.72523
|
|
4675.0000 -106.51172 -101.89801 4.61370 2.33926 -100.64501 805.98074
|
|
4680.0000 -105.62072 -101.69860 3.92212 2.22220 -102.10386 686.37466
|
|
4685.0000 -105.95551 -102.00186 3.95365 2.28524 -101.31829 751.92668
|
|
4690.0000 -104.70550 -101.53726 3.16824 2.23297 -101.96974 735.20418
|
|
4695.0000 -105.37186 -101.27303 4.09883 2.25472 -101.69861 728.93076
|
|
4700.0000 -104.89453 -100.89814 3.99639 2.27354 -101.46407 744.83817
|
|
4705.0000 -105.20478 -100.61387 4.59091 2.33589 -100.68699 820.89656
|
|
4710.0000 -105.85899 -101.72006 4.13893 2.31390 -100.96100 774.04468
|
|
4715.0000 -105.98709 -102.08583 3.90126 2.18323 -102.58965 677.32484
|
|
4720.0000 -105.86534 -101.60499 4.26035 2.24916 -101.76787 739.50489
|
|
4725.0000 -106.58303 -102.50226 4.08077 2.19351 -102.46151 704.83527
|
|
4730.0000 -106.07583 -102.36364 3.71220 2.18594 -102.55579 667.66387
|
|
4735.0000 -106.16126 -102.03139 4.12987 2.21743 -102.16340 719.58099
|
|
4740.0000 -106.24023 -102.95727 3.28295 2.23938 -101.88980 704.52680
|
|
4745.0000 -105.76106 -100.96083 4.80024 2.26967 -101.51235 741.31258
|
|
4750.0000 -106.86885 -101.93909 4.92975 2.31007 -101.00881 814.65008
|
|
MELTING PROCESS: loop number 20 T-loop= 799.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 799.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.98004 0.59903 -0.73667
|
|
force_rgl> df(natom) -0.64066 -0.41880 1.49195
|
|
4755.0000 -105.26792 -100.90264 4.36528 2.27627 -101.42998 770.32128
|
|
4760.0000 -104.66648 -99.39005 5.27642 2.36734 -100.29501 835.98726
|
|
4765.0000 -105.35752 -101.40413 3.95339 2.40050 -99.88168 839.52434
|
|
4770.0000 -106.61774 -102.25002 4.36772 2.19746 -102.41224 698.45586
|
|
4775.0000 -106.01064 -101.43740 4.57324 2.21380 -102.20862 702.79160
|
|
4780.0000 -105.03198 -101.06955 3.96244 2.26108 -101.61929 749.23670
|
|
4785.0000 -105.05771 -100.69254 4.36517 2.30549 -101.06580 779.94050
|
|
4790.0000 -104.79237 -100.25376 4.53861 2.31954 -100.89077 795.87786
|
|
4795.0000 -104.06983 -99.74335 4.32647 2.34664 -100.55294 795.28391
|
|
4800.0000 -105.51988 -100.71295 4.80693 2.39292 -99.97615 805.02218
|
|
4805.0000 -104.62482 -100.58239 4.04243 2.28485 -101.32313 729.42792
|
|
4810.0000 -105.40742 -101.40697 4.00045 2.35573 -100.43970 818.62942
|
|
4815.0000 -105.82882 -101.10385 4.72498 2.25013 -101.75577 723.42692
|
|
4820.0000 -103.92633 -99.08089 4.84544 2.32783 -100.78741 794.06343
|
|
4825.0000 -103.59699 -98.10574 5.49125 2.51720 -98.42722 926.94877
|
|
4830.0000 -105.87033 -100.23739 5.63294 2.47256 -98.98362 877.83256
|
|
4835.0000 -104.27731 -99.86719 4.41011 2.41128 -99.74734 887.24332
|
|
4840.0000 -104.72185 -100.78282 3.93903 2.33614 -100.68381 786.15818
|
|
4845.0000 -103.78805 -99.20651 4.58153 2.40360 -99.84306 823.39318
|
|
4850.0000 -104.55619 -100.15390 4.40229 2.43176 -99.49206 878.17340
|
|
4855.0000 -105.12921 -100.70948 4.41973 2.34530 -100.56974 848.30563
|
|
4860.0000 -105.76594 -101.68607 4.07987 2.27860 -101.40094 738.93491
|
|
4865.0000 -105.97394 -100.29117 5.68277 2.24354 -101.83798 737.81871
|
|
4870.0000 -103.62236 -99.66181 3.96056 2.40441 -99.83299 870.69790
|
|
4875.0000 -104.22945 -99.42116 4.80829 2.40977 -99.76623 839.64809
|
|
4880.0000 -105.27248 -101.76514 3.50734 2.30946 -101.01643 767.33718
|
|
4885.0000 -105.76263 -100.65298 5.10965 2.28033 -101.37941 749.38668
|
|
4890.0000 -105.69281 -100.42922 5.26359 2.35908 -100.39791 806.48817
|
|
4895.0000 -105.37993 -100.31194 5.06799 2.35286 -100.47542 827.92649
|
|
4900.0000 -104.49853 -99.98582 4.51271 2.41568 -99.69250 861.53402
|
|
4905.0000 -104.41898 -99.63937 4.77961 2.40554 -99.81891 838.70233
|
|
4910.0000 -105.36480 -100.51607 4.84873 2.38101 -100.12460 821.04971
|
|
4915.0000 -105.29467 -101.06056 4.23411 2.32939 -100.76801 756.24393
|
|
4920.0000 -105.36900 -100.43368 4.93532 2.38576 -100.06544 799.33571
|
|
4925.0000 -104.35912 -99.90487 4.45425 2.35256 -100.47922 780.18217
|
|
4930.0000 -105.18773 -100.36611 4.82162 2.40583 -99.81532 842.86110
|
|
4935.0000 -104.65697 -99.72517 4.93180 2.42305 -99.60063 869.89569
|
|
4940.0000 -104.32630 -100.43129 3.89501 2.32217 -100.85801 785.54909
|
|
4945.0000 -106.16547 -101.10673 5.05874 2.32958 -100.76555 781.28255
|
|
4950.0000 -105.96693 -101.06188 4.90504 2.27218 -101.48104 762.54451
|
|
4955.0000 -103.02824 -98.67447 4.35377 2.42798 -99.53922 889.45760
|
|
4960.0000 -105.19080 -100.23024 4.96056 2.42249 -99.60761 856.47627
|
|
4965.0000 -105.48806 -101.09731 4.39075 2.35576 -100.43935 827.70483
|
|
4970.0000 -106.06728 -101.08208 4.98520 2.33152 -100.74147 842.62194
|
|
4975.0000 -105.46654 -101.44155 4.02499 2.25616 -101.68067 756.33222
|
|
4980.0000 -105.92590 -100.69268 5.23323 2.31196 -100.98520 812.82757
|
|
4985.0000 -105.08077 -100.07446 5.00630 2.34422 -100.58320 830.01591
|
|
4990.0000 -105.66609 -99.56182 6.10427 2.40325 -99.84742 863.31510
|
|
4995.0000 -104.49734 -100.68192 3.81541 2.38224 -100.10925 816.40175
|
|
5000.0000 -106.00555 -101.56178 4.44378 2.28313 -101.34450 743.25211
|
|
MELTING PROCESS: loop number 21 T-loop= 824.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 824.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.36250 -1.35133 1.27972
|
|
force_rgl> df(natom) -1.89526 2.09404 -0.26019
|
|
5005.0000 -105.13763 -100.78581 4.35182 2.26925 -101.51752 752.80497
|
|
5010.0000 -105.69593 -101.68612 4.00981 2.34158 -100.61601 812.06410
|
|
5015.0000 -104.28893 -99.85323 4.43570 2.32713 -100.79620 785.14236
|
|
5020.0000 -105.79883 -100.78506 5.01377 2.39037 -100.00798 870.35893
|
|
5025.0000 -105.80602 -101.17079 4.63523 2.34315 -100.59648 800.08727
|
|
5030.0000 -104.75736 -101.25369 3.50367 2.34535 -100.56912 796.48767
|
|
5035.0000 -105.50534 -101.95591 3.54944 2.28755 -101.28945 771.05033
|
|
5040.0000 -106.93039 -102.72543 4.20496 2.20465 -102.32267 709.85088
|
|
5045.0000 -106.62524 -102.29547 4.32977 2.14702 -103.04090 654.27477
|
|
5050.0000 -106.52137 -101.78548 4.73588 2.25152 -101.73850 735.70061
|
|
5055.0000 -104.25857 -99.67719 4.58138 2.38693 -100.05079 823.45537
|
|
5060.0000 -104.89905 -99.72846 5.17060 2.38569 -100.06631 847.33443
|
|
5065.0000 -106.48548 -102.48051 4.00497 2.26378 -101.58574 755.50951
|
|
5070.0000 -105.03035 -100.36555 4.66480 2.26472 -101.57396 765.88892
|
|
5075.0000 -104.79594 -99.79356 5.00238 2.41169 -99.74225 834.83058
|
|
5080.0000 -104.29274 -98.99919 5.29355 2.45926 -99.14942 899.42660
|
|
5085.0000 -105.20891 -99.56882 5.64010 2.44477 -99.32996 867.67546
|
|
5090.0000 -103.31531 -98.68277 4.63254 2.46309 -99.10159 875.59690
|
|
5095.0000 -104.62310 -99.35325 5.26985 2.47649 -98.93458 904.17758
|
|
5100.0000 -104.27642 -99.27207 5.00435 2.42568 -99.56791 847.81576
|
|
5105.0000 -104.67146 -100.18811 4.48335 2.36755 -100.29236 820.82834
|
|
5110.0000 -104.04255 -99.63772 4.40484 2.38762 -100.04226 809.22976
|
|
5115.0000 -104.63541 -100.52425 4.11116 2.39190 -99.98889 844.19021
|
|
5120.0000 -106.28496 -100.92047 5.36448 2.35150 -100.49244 846.46640
|
|
5125.0000 -105.31783 -101.26301 4.05482 2.32919 -100.77050 796.81093
|
|
5130.0000 -105.53959 -101.33203 4.20756 2.29615 -101.18226 762.52760
|
|
5135.0000 -105.16271 -100.37605 4.78667 2.33314 -100.72129 796.02472
|
|
5140.0000 -106.04294 -101.08738 4.95557 2.35389 -100.46264 808.33952
|
|
5145.0000 -105.42279 -100.77011 4.65269 2.33890 -100.64947 805.27064
|
|
5150.0000 -105.17022 -100.24099 4.92922 2.34883 -100.52564 782.60562
|
|
5155.0000 -105.22483 -100.72196 4.50288 2.34200 -100.61076 813.96253
|
|
5160.0000 -104.56432 -100.10854 4.45578 2.29842 -101.15392 770.28205
|
|
5165.0000 -104.89317 -100.35596 4.53722 2.35799 -100.41156 809.91760
|
|
5170.0000 -104.54804 -99.22101 5.32703 2.44293 -99.35290 870.16591
|
|
5175.0000 -105.23595 -99.95125 5.28470 2.44398 -99.33982 897.38881
|
|
5180.0000 -104.71019 -100.82519 3.88500 2.34134 -100.61907 810.57492
|
|
5185.0000 -106.89775 -101.81555 5.08220 2.29952 -101.14024 787.23459
|
|
5190.0000 -105.39362 -100.59792 4.79570 2.31840 -100.90495 821.46667
|
|
5195.0000 -103.75341 -98.98631 4.76710 2.40159 -99.86810 818.28042
|
|
5200.0000 -105.45154 -99.81453 5.63701 2.40998 -99.76358 873.25616
|
|
5205.0000 -104.61842 -99.50119 5.11723 2.45435 -99.21057 909.44563
|
|
5210.0000 -105.12360 -101.17794 3.94565 2.36959 -100.26696 872.84833
|
|
5215.0000 -103.05870 -99.15702 3.90168 2.37548 -100.19356 806.35220
|
|
5220.0000 -103.48130 -98.21187 5.26943 2.49278 -98.73164 896.55846
|
|
5225.0000 -102.89178 -97.29613 5.59565 2.53107 -98.25432 945.22654
|
|
5230.0000 -104.37405 -99.46701 4.90703 2.52739 -98.30021 954.89805
|
|
5235.0000 -104.88153 -99.37251 5.50902 2.43876 -99.40483 860.01208
|
|
5240.0000 -104.93567 -98.80262 6.13305 2.38829 -100.03390 847.90371
|
|
5245.0000 -103.39580 -99.09935 4.29645 2.46441 -99.08511 887.98400
|
|
5250.0000 -103.92870 -99.33743 4.59127 2.40977 -99.76619 857.59483
|
|
MELTING PROCESS: loop number 22 T-loop= 849.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 849.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.60364 -3.20258 1.34556
|
|
force_rgl> df(natom) -1.68165 -2.48942 -0.24534
|
|
5255.0000 -103.99545 -97.69065 6.30479 2.49473 -98.70731 915.43341
|
|
5260.0000 -103.17906 -97.76188 5.41718 2.52931 -98.27629 946.23441
|
|
5265.0000 -103.63292 -99.25298 4.37994 2.49357 -98.72177 912.32601
|
|
5270.0000 -104.11446 -98.49584 5.61862 2.45226 -99.23659 867.68593
|
|
5275.0000 -104.96578 -99.32162 5.64417 2.44647 -99.30873 909.43026
|
|
5280.0000 -104.36581 -98.83810 5.52772 2.47497 -98.95351 902.83561
|
|
5285.0000 -104.53144 -99.79263 4.73881 2.45330 -99.22360 892.56050
|
|
5290.0000 -105.38815 -100.87494 4.51320 2.38779 -100.04009 871.92805
|
|
5295.0000 -105.12704 -99.95211 5.17492 2.38082 -100.12693 843.79199
|
|
5300.0000 -105.83815 -100.75130 5.08686 2.35281 -100.47614 807.13837
|
|
5305.0000 -105.32192 -100.53125 4.79067 2.34483 -100.57552 802.52021
|
|
5310.0000 -105.27459 -100.70311 4.57148 2.32368 -100.83913 752.31583
|
|
5315.0000 -105.20880 -100.58113 4.62767 2.31844 -100.90447 759.14582
|
|
5320.0000 -104.28492 -99.21497 5.06996 2.41113 -99.74928 862.80458
|
|
5325.0000 -103.54356 -97.87215 5.67141 2.44926 -99.27397 899.92231
|
|
5330.0000 -104.89122 -98.85213 6.03909 2.52926 -98.27699 969.04571
|
|
5335.0000 -104.86631 -100.25364 4.61267 2.40799 -99.78831 864.31713
|
|
5340.0000 -105.78498 -101.34354 4.44143 2.32663 -100.80238 795.40665
|
|
5345.0000 -105.29276 -100.57429 4.71847 2.28797 -101.28419 739.56375
|
|
5350.0000 -105.33761 -100.75487 4.58273 2.32456 -100.82818 785.76850
|
|
5355.0000 -105.01015 -100.28599 4.72417 2.31787 -100.91156 782.13169
|
|
5360.0000 -104.59910 -100.21897 4.38014 2.39202 -99.98739 833.37396
|
|
5365.0000 -105.85278 -101.68019 4.17259 2.33411 -100.70918 801.39558
|
|
5370.0000 -103.89549 -98.78221 5.11328 2.39427 -99.95938 832.88429
|
|
5375.0000 -105.44476 -99.88212 5.56264 2.43179 -99.49176 875.74996
|
|
5380.0000 -104.97972 -100.15916 4.82056 2.37886 -100.15146 793.80160
|
|
5385.0000 -104.32455 -99.33105 4.99350 2.41202 -99.73813 822.19082
|
|
5390.0000 -104.04640 -97.75283 6.29357 2.47365 -98.97006 915.70709
|
|
5395.0000 -102.87557 -98.46710 4.40847 2.49133 -98.74964 939.49292
|
|
5400.0000 -104.16186 -98.01962 6.14224 2.53231 -98.23894 919.41527
|
|
5405.0000 -104.71910 -99.81037 4.90872 2.47180 -98.99301 902.59459
|
|
5410.0000 -105.19641 -100.90413 4.29227 2.40015 -99.88603 840.98309
|
|
5415.0000 -105.98175 -101.37356 4.60819 2.34080 -100.62574 785.13168
|
|
5420.0000 -104.65198 -99.46973 5.18226 2.35796 -100.41184 809.27365
|
|
5425.0000 -103.75851 -98.52458 5.23393 2.41795 -99.66418 825.21385
|
|
5430.0000 -103.64869 -99.37072 4.27797 2.43705 -99.42620 884.71012
|
|
5435.0000 -105.22265 -100.49131 4.73133 2.45704 -99.17704 886.12953
|
|
5440.0000 -104.63037 -100.12382 4.50655 2.31917 -100.89531 793.51663
|
|
5445.0000 -103.95475 -98.93699 5.01776 2.43268 -99.48060 854.57516
|
|
5450.0000 -103.58319 -98.91553 4.66765 2.42914 -99.52482 866.11597
|
|
5455.0000 -104.89900 -99.51710 5.38190 2.42555 -99.56950 886.72725
|
|
5460.0000 -103.75975 -99.47735 4.28240 2.45824 -99.16207 909.26943
|
|
5465.0000 -104.49605 -99.45369 5.04236 2.38148 -100.11877 845.34670
|
|
5470.0000 -104.74786 -100.44720 4.30066 2.38880 -100.02758 774.94399
|
|
5475.0000 -102.67351 -99.33029 3.34322 2.37250 -100.23064 804.55658
|
|
5480.0000 -106.36248 -101.36012 5.00236 2.34272 -100.60178 802.26109
|
|
5485.0000 -103.99660 -99.11024 4.88636 2.38475 -100.07802 824.25180
|
|
5490.0000 -103.50175 -97.72709 5.77467 2.53974 -98.14636 968.08312
|
|
5495.0000 -104.40892 -99.95055 4.45836 2.51483 -98.45676 917.63727
|
|
5500.0000 -105.75486 -100.41861 5.33625 2.38453 -100.08080 858.18497
|
|
MELTING PROCESS: loop number 23 T-loop= 874.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 874.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.70658 2.25765 0.11721
|
|
force_rgl> df(natom) 0.62694 0.91204 -4.25048
|
|
5505.0000 -105.14544 -99.87801 5.26743 2.40831 -99.78434 819.46701
|
|
5510.0000 -104.42581 -100.03255 4.39326 2.37363 -100.21656 814.49657
|
|
5515.0000 -103.51040 -98.63059 4.87981 2.45155 -99.24546 859.26353
|
|
5520.0000 -103.90166 -98.87822 5.02344 2.48620 -98.81360 902.97393
|
|
5525.0000 -103.81691 -98.53545 5.28146 2.51328 -98.47615 912.04853
|
|
5530.0000 -104.65518 -99.10338 5.55180 2.47396 -98.96617 912.32236
|
|
5535.0000 -104.33255 -99.01168 5.32088 2.46980 -99.01797 903.11308
|
|
5540.0000 -104.67525 -99.94278 4.73247 2.43728 -99.42326 890.76989
|
|
5545.0000 -106.24380 -101.50914 4.73466 2.36833 -100.28270 822.89455
|
|
5550.0000 -104.19381 -99.11657 5.07724 2.40558 -99.81839 857.67137
|
|
5555.0000 -102.78941 -98.05016 4.73924 2.51999 -98.39252 994.05349
|
|
5560.0000 -104.00470 -98.89257 5.11213 2.51362 -98.47182 904.37503
|
|
5565.0000 -103.53464 -97.97907 5.55557 2.54436 -98.08874 961.20371
|
|
5570.0000 -105.19435 -99.56265 5.63171 2.50179 -98.61932 910.69005
|
|
5575.0000 -104.56195 -99.83268 4.72927 2.37078 -100.25214 827.41344
|
|
5580.0000 -104.38803 -99.14451 5.24352 2.47223 -98.98771 872.36633
|
|
5585.0000 -103.01990 -98.33427 4.68562 2.50316 -98.60222 899.85000
|
|
5590.0000 -104.81483 -99.69306 5.12178 2.42653 -99.55724 827.00167
|
|
5595.0000 -103.49708 -98.56652 4.93057 2.53807 -98.16716 930.48290
|
|
5600.0000 -105.13083 -99.63242 5.49841 2.50688 -98.55582 975.45775
|
|
5605.0000 -104.76973 -100.37736 4.39237 2.40101 -99.87538 852.73745
|
|
5610.0000 -104.87262 -100.72922 4.14340 2.29272 -101.22505 789.85367
|
|
5615.0000 -104.32281 -98.32096 6.00184 2.42556 -99.56939 834.58878
|
|
5620.0000 -104.61004 -99.79590 4.81414 2.42647 -99.55802 866.00145
|
|
5625.0000 -103.97789 -99.14769 4.83020 2.41849 -99.65754 833.43864
|
|
5630.0000 -104.78659 -100.39863 4.38796 2.44020 -99.38694 868.71213
|
|
5635.0000 -104.33656 -100.60063 3.73594 2.42284 -99.60323 862.12963
|
|
5640.0000 -105.78717 -101.09370 4.69348 2.29067 -101.25061 751.63737
|
|
5645.0000 -104.85978 -100.24657 4.61321 2.30112 -101.12035 755.60659
|
|
5650.0000 -103.79404 -99.30736 4.48668 2.39718 -99.92307 841.45930
|
|
5655.0000 -103.34032 -98.86482 4.47550 2.47176 -98.99356 893.41570
|
|
5660.0000 -105.36609 -100.13886 5.22723 2.47789 -98.91719 921.16149
|
|
5665.0000 -104.49994 -98.96017 5.53978 2.46182 -99.11751 867.94415
|
|
5670.0000 -103.39218 -98.72680 4.66539 2.50869 -98.53330 954.84547
|
|
5675.0000 -104.55864 -100.09156 4.46708 2.40784 -99.79021 837.48409
|
|
5680.0000 -102.83073 -98.22342 4.60730 2.47185 -98.99244 895.75320
|
|
5685.0000 -102.85566 -97.04917 5.80648 2.55121 -98.00333 922.73010
|
|
5690.0000 -103.16473 -97.93775 5.22698 2.58481 -97.58453 1032.19319
|
|
5695.0000 -104.02172 -98.84875 5.17297 2.48281 -98.85586 913.81590
|
|
5700.0000 -102.53862 -97.91528 4.62334 2.58094 -97.63279 956.65214
|
|
5705.0000 -105.13272 -99.31277 5.81995 2.50050 -98.63542 899.95314
|
|
5710.0000 -103.95961 -98.83724 5.12236 2.42950 -99.52026 900.39278
|
|
5715.0000 -103.45574 -98.44105 5.01469 2.52603 -98.31712 942.80821
|
|
5720.0000 -104.02468 -99.10025 4.92443 2.48457 -98.83385 945.31140
|
|
5725.0000 -103.57749 -98.70634 4.87115 2.45076 -99.25534 915.56199
|
|
5730.0000 -104.73655 -99.52458 5.21197 2.46498 -99.07808 899.97587
|
|
5735.0000 -104.63075 -100.56850 4.06225 2.40802 -99.78792 879.25905
|
|
5740.0000 -105.41047 -100.86120 4.54927 2.37263 -100.22908 842.32272
|
|
5745.0000 -105.04604 -99.73977 5.30627 2.40659 -99.80582 837.89007
|
|
5750.0000 -104.99409 -99.54116 5.45293 2.45690 -99.17881 893.44440
|
|
MELTING PROCESS: loop number 24 T-loop= 899.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 899.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.01746 2.32720 0.50521
|
|
force_rgl> df(natom) -3.51305 6.02265 2.28839
|
|
5755.0000 -103.93037 -99.12505 4.80532 2.47288 -98.97961 904.53904
|
|
5760.0000 -104.40267 -98.38007 6.02260 2.56048 -97.88777 990.18004
|
|
5765.0000 -104.94241 -99.53521 5.40720 2.41153 -99.74424 885.40497
|
|
5770.0000 -103.43365 -99.11080 4.32285 2.46797 -99.04074 912.03857
|
|
5775.0000 -105.06468 -100.14512 4.91956 2.44756 -99.29515 863.32977
|
|
5780.0000 -103.90421 -98.98654 4.91767 2.43055 -99.50719 898.44069
|
|
5785.0000 -104.23140 -99.34459 4.88681 2.38264 -100.10426 855.88295
|
|
5790.0000 -103.45753 -99.16860 4.28893 2.43265 -99.48103 862.60772
|
|
5795.0000 -103.34186 -98.82625 4.51562 2.45367 -99.21905 887.56645
|
|
5800.0000 -103.14715 -99.17235 3.97480 2.41757 -99.66897 862.41184
|
|
5805.0000 -105.04251 -99.41579 5.62673 2.45613 -99.18834 867.81344
|
|
5810.0000 -103.78628 -97.26402 6.52226 2.53706 -98.17970 958.39505
|
|
5815.0000 -103.67648 -98.08692 5.58956 2.59134 -97.50315 997.17007
|
|
5820.0000 -103.92889 -99.58485 4.34403 2.55187 -97.99509 956.76498
|
|
5825.0000 -104.77978 -99.14843 5.63135 2.41154 -99.74413 844.36832
|
|
5830.0000 -104.69614 -99.31021 5.38593 2.45530 -99.19873 873.26123
|
|
5835.0000 -103.40404 -98.40069 5.00335 2.49169 -98.74519 911.78049
|
|
5840.0000 -103.63872 -99.29970 4.33903 2.49302 -98.72854 907.26407
|
|
5845.0000 -105.70653 -101.43487 4.27165 2.30664 -101.05153 770.90064
|
|
5850.0000 -104.57250 -100.57986 3.99264 2.31634 -100.93060 789.11665
|
|
5855.0000 -103.19763 -98.30408 4.89355 2.43007 -99.51318 846.08990
|
|
5860.0000 -104.38358 -100.01577 4.36782 2.40459 -99.83074 846.87116
|
|
5865.0000 -104.44954 -100.26164 4.18790 2.38845 -100.03195 860.63961
|
|
5870.0000 -104.44542 -99.45921 4.98621 2.39459 -99.95531 866.46248
|
|
5875.0000 -103.72212 -98.82377 4.89835 2.46578 -99.06809 882.86570
|
|
5880.0000 -103.90373 -99.20628 4.69744 2.47772 -98.91931 950.02759
|
|
5885.0000 -103.97044 -98.08635 5.88409 2.53496 -98.20585 963.83123
|
|
5890.0000 -103.63905 -99.07784 4.56121 2.49949 -98.64802 922.56459
|
|
5895.0000 -104.31362 -98.74907 5.56455 2.44608 -99.31358 903.14291
|
|
5900.0000 -103.73326 -98.90554 4.82772 2.47436 -98.96114 886.89963
|
|
5905.0000 -103.08550 -97.59199 5.49351 2.54964 -98.02291 934.76730
|
|
5910.0000 -103.13944 -97.37694 5.76250 2.60580 -97.32300 991.89466
|
|
5915.0000 -103.92743 -98.54815 5.37928 2.56703 -97.80624 988.69404
|
|
5920.0000 -103.35741 -98.60412 4.75328 2.53541 -98.20023 939.53518
|
|
5925.0000 -102.44059 -96.79380 5.64680 2.58970 -97.52365 983.63893
|
|
5930.0000 -104.53795 -99.10555 5.43240 2.59686 -97.43444 1005.34996
|
|
5935.0000 -103.59272 -98.15550 5.43722 2.47998 -98.89112 917.63206
|
|
5940.0000 -102.46421 -98.08755 4.37666 2.54428 -98.08969 947.35255
|
|
5945.0000 -104.83673 -99.18626 5.65047 2.50197 -98.61711 914.59659
|
|
5950.0000 -104.63630 -100.27133 4.36497 2.40360 -99.84309 846.21630
|
|
5955.0000 -105.12236 -100.43597 4.68638 2.38923 -100.02218 846.56888
|
|
5960.0000 -103.65891 -98.47459 5.18432 2.40394 -99.83880 836.03207
|
|
5965.0000 -104.19528 -98.98526 5.21002 2.51794 -98.41805 896.94156
|
|
5970.0000 -105.21746 -99.38437 5.83309 2.45976 -99.14315 880.12042
|
|
5975.0000 -104.25515 -98.27084 5.98431 2.47337 -98.97345 898.28409
|
|
5980.0000 -104.70874 -100.11855 4.59019 2.42846 -99.53329 846.11282
|
|
5985.0000 -104.49460 -100.28488 4.20972 2.42613 -99.56221 899.79071
|
|
5990.0000 -104.51309 -100.00433 4.50875 2.41391 -99.71453 877.61865
|
|
5995.0000 -104.51593 -99.96651 4.54942 2.36288 -100.35056 823.24075
|
|
6000.0000 -104.07930 -98.43666 5.64264 2.45160 -99.24481 884.55631
|
|
MELTING PROCESS: loop number 25 T-loop= 924.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 924.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.40619 0.57665 1.75591
|
|
force_rgl> df(natom) -1.06894 -3.30469 -1.30492
|
|
6005.0000 -104.49696 -98.81718 5.67978 2.50539 -98.57442 941.41693
|
|
6010.0000 -102.31898 -96.37412 5.94486 2.58540 -97.57725 996.20697
|
|
6015.0000 -101.59105 -96.95157 4.63948 2.61644 -97.19038 992.87717
|
|
6020.0000 -103.54335 -98.67782 4.86553 2.51545 -98.44898 957.93990
|
|
6025.0000 -104.11431 -98.26684 5.84748 2.52606 -98.31680 955.46805
|
|
6030.0000 -103.42254 -98.23926 5.18328 2.53345 -98.22468 938.35458
|
|
6035.0000 -103.47387 -98.38887 5.08500 2.53923 -98.15261 914.15711
|
|
6040.0000 -105.01305 -99.92402 5.08903 2.48271 -98.85715 910.90210
|
|
6045.0000 -104.12505 -98.89428 5.23077 2.42530 -99.57261 897.26798
|
|
6050.0000 -104.23703 -99.70606 4.53097 2.44468 -99.33112 878.61051
|
|
6055.0000 -104.44648 -98.44422 6.00225 2.46815 -99.03857 904.70470
|
|
6060.0000 -103.16904 -97.81721 5.35183 2.47344 -98.97257 863.63730
|
|
6065.0000 -103.63596 -98.42148 5.21448 2.50708 -98.55332 927.19986
|
|
6070.0000 -102.97777 -98.29201 4.68576 2.52896 -98.28069 917.72668
|
|
6075.0000 -102.53862 -97.91510 4.62352 2.54948 -98.02488 938.62809
|
|
6080.0000 -104.51346 -98.34554 6.16792 2.51406 -98.46637 902.27905
|
|
6085.0000 -104.84655 -98.99025 5.85630 2.51268 -98.48359 939.01204
|
|
6090.0000 -103.93080 -99.11073 4.82007 2.46932 -99.02393 895.66615
|
|
6095.0000 -102.22358 -96.50244 5.72113 2.63512 -96.95750 1005.85362
|
|
6100.0000 -104.79854 -97.11928 7.67926 2.60602 -97.32026 966.48577
|
|
6105.0000 -104.18321 -98.54894 5.63427 2.60535 -97.32857 1034.84978
|
|
6110.0000 -104.81199 -99.48320 5.32879 2.49364 -98.72087 909.65118
|
|
6115.0000 -104.26630 -98.51971 5.74659 2.49363 -98.72105 921.62654
|
|
6120.0000 -104.95737 -100.34754 4.60984 2.43065 -99.50598 868.13927
|
|
6125.0000 -103.59916 -97.83119 5.76797 2.44274 -99.35519 890.78601
|
|
6130.0000 -102.90926 -97.79363 5.11564 2.59287 -97.48410 1002.22672
|
|
6135.0000 -103.29774 -96.87596 6.42177 2.56552 -97.82500 988.47383
|
|
6140.0000 -102.31526 -96.95879 5.35648 2.70485 -96.08843 1127.31072
|
|
6145.0000 -103.07415 -97.33478 5.73938 2.62371 -97.09972 1005.89830
|
|
6150.0000 -103.61712 -98.80613 4.81099 2.57339 -97.72685 948.91528
|
|
6155.0000 -103.99525 -99.34024 4.65501 2.48116 -98.87645 901.06121
|
|
6160.0000 -104.61183 -97.87493 6.73689 2.45472 -99.20600 884.23530
|
|
6165.0000 -102.16314 -96.27035 5.89279 2.58652 -97.56322 964.39478
|
|
6170.0000 -104.62305 -98.54995 6.07309 2.61245 -97.24013 1022.07006
|
|
6175.0000 -103.51690 -98.49230 5.02460 2.48408 -98.84004 898.97862
|
|
6180.0000 -104.21417 -98.93642 5.27774 2.50634 -98.56256 909.49394
|
|
6185.0000 -103.81956 -98.10379 5.71576 2.53972 -98.14651 923.21168
|
|
6190.0000 -102.58405 -96.98801 5.59604 2.55738 -97.92645 934.72847
|
|
6195.0000 -102.06247 -96.69153 5.37094 2.67224 -96.49491 1071.17088
|
|
6200.0000 -102.27166 -96.44483 5.82683 2.62618 -97.06901 995.86497
|
|
6205.0000 -103.32105 -98.24259 5.07846 2.63844 -96.91621 1053.69228
|
|
6210.0000 -103.31596 -98.08932 5.22664 2.55838 -97.91401 938.10044
|
|
6215.0000 -103.92752 -98.17732 5.75021 2.51284 -98.48152 934.63786
|
|
6220.0000 -103.29865 -98.17413 5.12452 2.50101 -98.62906 930.35138
|
|
6225.0000 -102.41266 -96.68672 5.72594 2.56226 -97.86562 925.94117
|
|
6230.0000 -103.92037 -97.58909 6.33128 2.66167 -96.62670 1053.48840
|
|
6235.0000 -102.73079 -97.49748 5.23331 2.56548 -97.82555 1020.13528
|
|
6240.0000 -103.71426 -98.98479 4.72947 2.48642 -98.81083 935.44528
|
|
6245.0000 -102.14022 -97.96605 4.17417 2.52092 -98.38084 933.83396
|
|
6250.0000 -104.23073 -99.80384 4.42689 2.50760 -98.54683 920.30963
|
|
MELTING PROCESS: loop number 26 T-loop= 949.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 949.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.05992 2.83419 0.25171
|
|
force_rgl> df(natom) -5.12062 -0.29095 4.20625
|
|
6255.0000 -104.22233 -98.50552 5.71682 2.43247 -99.48328 886.79840
|
|
6260.0000 -103.54199 -98.66852 4.87347 2.49930 -98.65030 946.56979
|
|
6265.0000 -105.60960 -100.58413 5.02547 2.41600 -99.68847 853.37218
|
|
6270.0000 -104.31702 -98.87016 5.44686 2.44126 -99.37365 893.89915
|
|
6275.0000 -105.00786 -99.69918 5.30868 2.45119 -99.24988 870.87946
|
|
6280.0000 -105.49681 -100.05128 5.44553 2.38418 -100.08509 852.94928
|
|
6285.0000 -104.10803 -99.37953 4.72851 2.44528 -99.32360 898.26225
|
|
6290.0000 -104.74147 -98.35282 6.38865 2.45737 -99.17288 924.04440
|
|
6295.0000 -102.97951 -97.65148 5.32803 2.51622 -98.43940 962.21810
|
|
6300.0000 -104.13748 -99.14094 4.99654 2.54937 -98.02631 954.59319
|
|
6305.0000 -104.55428 -99.30457 5.24972 2.45265 -99.23168 927.05712
|
|
6310.0000 -103.36695 -98.64786 4.71909 2.46558 -99.07059 892.29429
|
|
6315.0000 -103.27005 -98.30160 4.96845 2.51289 -98.48097 906.56202
|
|
6320.0000 -104.22234 -97.58041 6.64194 2.56561 -97.82384 969.23364
|
|
6325.0000 -103.85709 -98.22383 5.63326 2.52628 -98.31411 955.66770
|
|
6330.0000 -104.00167 -97.91911 6.08256 2.52751 -98.29875 968.42072
|
|
6335.0000 -104.50334 -97.00242 7.50092 2.57116 -97.75467 982.89519
|
|
6340.0000 -102.95043 -97.39152 5.55890 2.58656 -97.56274 1015.95736
|
|
6345.0000 -102.44059 -97.01869 5.42190 2.60310 -97.35660 981.66075
|
|
6350.0000 -103.59253 -97.37252 6.22002 2.59998 -97.39556 969.65239
|
|
6355.0000 -102.24109 -97.39086 4.85024 2.53212 -98.24125 951.82654
|
|
6360.0000 -103.17953 -97.10997 6.06956 2.60481 -97.33526 1016.51471
|
|
6365.0000 -104.00981 -98.50517 5.50464 2.56041 -97.88873 973.24452
|
|
6370.0000 -103.85535 -97.88542 5.96993 2.60614 -97.31880 1007.01378
|
|
6375.0000 -103.73177 -98.06190 5.66986 2.54182 -98.12041 959.55325
|
|
6380.0000 -104.65810 -99.27593 5.38217 2.48812 -98.78970 897.14275
|
|
6385.0000 -104.46524 -99.15361 5.31163 2.47373 -98.96899 882.98737
|
|
6390.0000 -104.40487 -100.30431 4.10056 2.40167 -99.86718 836.21662
|
|
6395.0000 -104.77351 -99.27665 5.49686 2.45040 -99.25981 871.10388
|
|
6400.0000 -104.48685 -100.17700 4.30985 2.38568 -100.06635 810.46653
|
|
6405.0000 -103.76762 -98.28352 5.48410 2.42353 -99.59469 866.22167
|
|
6410.0000 -103.57505 -98.37681 5.19824 2.55416 -97.96658 989.61339
|
|
6415.0000 -103.41727 -98.09958 5.31769 2.57049 -97.76311 987.63677
|
|
6420.0000 -104.18025 -98.08350 6.09674 2.50528 -98.57579 909.85596
|
|
6425.0000 -102.78523 -96.87353 5.91170 2.61424 -97.21781 996.26601
|
|
6430.0000 -103.14734 -97.93800 5.20934 2.58302 -97.60688 962.20795
|
|
6435.0000 -102.94775 -97.69032 5.25743 2.58657 -97.56270 990.01721
|
|
6440.0000 -102.52289 -97.51597 5.00692 2.56062 -97.88608 971.92154
|
|
6445.0000 -103.95499 -98.48461 5.47037 2.57707 -97.68109 981.78483
|
|
6450.0000 -104.57917 -100.07776 4.50141 2.48443 -98.83559 891.85669
|
|
6455.0000 -104.79510 -98.98909 5.80601 2.41114 -99.74910 852.53111
|
|
6460.0000 -103.78924 -97.81953 5.96971 2.49150 -98.74753 927.80409
|
|
6465.0000 -103.51720 -98.70081 4.81639 2.50962 -98.52165 934.27732
|
|
6470.0000 -102.35983 -96.52547 5.83436 2.61166 -97.24996 1014.70700
|
|
6475.0000 -104.84413 -98.78033 6.06380 2.52794 -98.29342 974.24335
|
|
6480.0000 -103.49682 -97.54969 5.94713 2.52871 -98.28376 962.89624
|
|
6485.0000 -103.11043 -96.59872 6.51171 2.57532 -97.70291 973.74649
|
|
6490.0000 -103.31975 -98.11388 5.20587 2.57453 -97.71271 970.86028
|
|
6495.0000 -104.22334 -99.42318 4.80015 2.49831 -98.66271 891.95647
|
|
6500.0000 -103.67890 -98.01989 5.65901 2.49189 -98.74267 950.81636
|
|
MELTING PROCESS: loop number 27 T-loop= 974.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 974.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.59180 -1.85660 0.74086
|
|
force_rgl> df(natom) 0.36620 -1.95396 -0.54540
|
|
6505.0000 -103.81646 -98.15597 5.66049 2.55139 -98.00112 981.09108
|
|
6510.0000 -102.88900 -98.08598 4.80303 2.61159 -97.25076 1044.73957
|
|
6515.0000 -103.31636 -98.17085 5.14551 2.53383 -98.21990 957.62691
|
|
6520.0000 -103.67889 -98.13383 5.54506 2.53801 -98.16792 926.01985
|
|
6525.0000 -103.96427 -97.95597 6.00831 2.54070 -98.13437 945.23678
|
|
6530.0000 -102.44594 -96.98965 5.45629 2.58739 -97.55239 1015.96229
|
|
6535.0000 -104.13572 -99.56111 4.57461 2.55180 -97.99604 981.03416
|
|
6540.0000 -103.57649 -98.71372 4.86277 2.48770 -98.79489 936.89701
|
|
6545.0000 -104.67740 -99.33145 5.34595 2.47252 -98.98404 932.54371
|
|
6550.0000 -102.87067 -98.17553 4.69514 2.46446 -99.08460 902.10789
|
|
6555.0000 -102.94638 -97.44903 5.49735 2.52963 -98.27234 975.13127
|
|
6560.0000 -103.39989 -96.01837 7.38152 2.61335 -97.22882 1000.82378
|
|
6565.0000 -103.59839 -97.52222 6.07616 2.67697 -96.43601 1091.60696
|
|
6570.0000 -101.81283 -96.02729 5.78554 2.57960 -97.64948 987.85359
|
|
6575.0000 -103.26524 -97.21311 6.05214 2.67475 -96.46358 1070.32677
|
|
6580.0000 -102.96318 -97.00296 5.96022 2.54097 -98.13094 960.25787
|
|
6585.0000 -102.13378 -96.68235 5.45144 2.61596 -97.19636 1025.39509
|
|
6590.0000 -103.11205 -97.13931 5.97274 2.63882 -96.91138 1024.18582
|
|
6595.0000 -103.38201 -96.27536 7.10665 2.69957 -96.15435 1087.42261
|
|
6600.0000 -102.18490 -95.99016 6.19474 2.71307 -95.98606 1059.44277
|
|
6605.0000 -104.03922 -97.33594 6.70328 2.63605 -96.94602 1049.38603
|
|
6610.0000 -104.17192 -98.99531 5.17661 2.48454 -98.83433 902.86006
|
|
6615.0000 -104.38611 -98.01067 6.37544 2.56472 -97.83501 961.89261
|
|
6620.0000 -103.85603 -98.56422 5.29180 2.52815 -98.29079 942.60179
|
|
6625.0000 -102.59748 -96.37270 6.22478 2.57845 -97.66391 1062.68541
|
|
6630.0000 -103.13696 -97.65259 5.48437 2.57022 -97.76643 988.53001
|
|
6635.0000 -102.36387 -96.84314 5.52073 2.64212 -96.87031 1002.84233
|
|
6640.0000 -103.47161 -98.02549 5.44613 2.62225 -97.11796 1014.69045
|
|
6645.0000 -102.90616 -97.29696 5.60920 2.54211 -98.11677 957.01358
|
|
6650.0000 -102.69910 -97.56103 5.13808 2.63520 -96.95654 1001.98161
|
|
6655.0000 -103.18893 -97.50866 5.68027 2.56468 -97.83543 995.31179
|
|
6660.0000 -103.00707 -97.26408 5.74298 2.60113 -97.38114 1012.57341
|
|
6665.0000 -102.64167 -97.45817 5.18349 2.56300 -97.85646 973.84765
|
|
6670.0000 -101.84147 -96.42045 5.42102 2.58836 -97.54030 970.02917
|
|
6675.0000 -103.55291 -97.50505 6.04786 2.63828 -96.91819 1019.88574
|
|
6680.0000 -103.95207 -98.62068 5.33139 2.53266 -98.23453 994.98682
|
|
6685.0000 -103.34840 -97.42653 5.92187 2.54895 -98.03146 1012.05875
|
|
6690.0000 -104.16536 -98.15559 6.00977 2.54682 -98.05804 968.76295
|
|
6695.0000 -105.00604 -98.27353 6.73251 2.54095 -98.13123 1010.43313
|
|
6700.0000 -104.49998 -99.16006 5.33992 2.50559 -98.57191 955.27782
|
|
6705.0000 -102.82728 -97.26117 5.56611 2.52565 -98.32196 965.42378
|
|
6710.0000 -103.49227 -99.08328 4.40899 2.52462 -98.33476 945.53362
|
|
6715.0000 -104.92618 -98.98695 5.93923 2.50262 -98.60895 966.99257
|
|
6720.0000 -104.06178 -98.30500 5.75678 2.52887 -98.28184 952.44172
|
|
6725.0000 -104.39854 -99.47882 4.91972 2.49704 -98.67847 910.94166
|
|
6730.0000 -104.08688 -98.69400 5.39288 2.44544 -99.32166 913.94548
|
|
6735.0000 -102.97154 -98.21607 4.75547 2.49259 -98.73392 918.12532
|
|
6740.0000 -103.50136 -97.77865 5.72271 2.55867 -97.91039 966.95223
|
|
6745.0000 -103.91711 -98.31667 5.60045 2.48930 -98.77490 927.60829
|
|
6750.0000 -104.51632 -99.66025 4.85607 2.46350 -99.09656 894.00834
|
|
MELTING PROCESS: loop number 28 T-loop= 999.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 999.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.46512 -2.36801 3.35626
|
|
force_rgl> df(natom) -0.96951 2.98813 1.25506
|
|
6755.0000 -102.72128 -97.09007 5.63122 2.51936 -98.40031 942.23403
|
|
6760.0000 -103.93972 -98.23390 5.70582 2.56086 -97.88305 1003.57484
|
|
6765.0000 -104.06324 -99.79499 4.26826 2.46642 -99.06015 909.79553
|
|
6770.0000 -104.58085 -98.66944 5.91141 2.49818 -98.66433 928.00256
|
|
6775.0000 -103.41794 -98.99750 4.42044 2.46843 -99.03511 933.80202
|
|
6780.0000 -102.99561 -98.64742 4.34820 2.47737 -98.92367 933.64501
|
|
6785.0000 -103.65748 -98.81298 4.84450 2.45079 -99.25488 909.04555
|
|
6790.0000 -104.77588 -98.94105 5.83482 2.48761 -98.79600 902.80166
|
|
6795.0000 -103.68209 -98.32453 5.35756 2.47273 -98.98147 915.04654
|
|
6800.0000 -104.11575 -98.48554 5.63021 2.47664 -98.93275 959.15070
|
|
6805.0000 -102.68281 -96.90593 5.77688 2.66195 -96.62311 1056.19048
|
|
6810.0000 -102.05982 -95.60343 6.45639 2.70808 -96.04825 1094.12251
|
|
6815.0000 -103.14660 -97.00474 6.14185 2.67835 -96.41882 1067.68638
|
|
6820.0000 -102.14784 -96.88586 5.26199 2.62814 -97.04451 1037.39989
|
|
6825.0000 -103.58840 -97.55580 6.03260 2.62684 -97.06080 1022.20587
|
|
6830.0000 -103.47261 -98.73378 4.73883 2.58703 -97.55688 971.66034
|
|
6835.0000 -104.27047 -98.42633 5.84415 2.45399 -99.21507 872.26666
|
|
6840.0000 -102.54977 -96.95864 5.59113 2.59089 -97.50880 988.84317
|
|
6845.0000 -100.47898 -95.31543 5.16355 2.63323 -96.98110 997.99908
|
|
6850.0000 -101.04928 -95.86216 5.18712 2.72400 -95.84984 1086.41203
|
|
6855.0000 -102.44363 -96.43795 6.00568 2.71847 -95.91877 1058.62745
|
|
6860.0000 -101.82278 -96.44108 5.38171 2.59216 -97.49298 988.62995
|
|
6865.0000 -103.16921 -96.97117 6.19803 2.65983 -96.64958 1040.86302
|
|
6870.0000 -104.21514 -98.79512 5.42003 2.57049 -97.76305 978.24719
|
|
6875.0000 -102.93209 -97.50445 5.42764 2.57552 -97.70039 953.34992
|
|
6880.0000 -103.49889 -98.31738 5.18151 2.61565 -97.20016 1044.63476
|
|
6885.0000 -101.74752 -96.38671 5.36081 2.59033 -97.51578 945.76893
|
|
6890.0000 -103.34161 -97.38699 5.95462 2.68849 -96.29233 1050.91657
|
|
6895.0000 -102.18744 -94.70931 7.47813 2.72719 -95.81007 1130.20186
|
|
6900.0000 -101.23679 -96.17535 5.06144 2.66302 -96.60986 1070.41414
|
|
6905.0000 -103.60617 -97.11009 6.49608 2.65655 -96.69041 1033.12831
|
|
6910.0000 -102.52038 -94.83338 7.68700 2.68711 -96.30957 1064.60985
|
|
6915.0000 -102.46656 -96.83976 5.62680 2.73442 -95.71996 1100.14976
|
|
6920.0000 -102.07790 -95.44668 6.63122 2.72474 -95.84054 1074.83027
|
|
6925.0000 -102.53375 -95.95453 6.57922 2.77965 -95.15617 1144.20568
|
|
6930.0000 -102.63476 -95.75077 6.88399 2.77776 -95.17981 1164.15195
|
|
6935.0000 -101.56232 -95.37278 6.18954 2.75323 -95.48550 1096.57700
|
|
6940.0000 -101.56384 -96.39736 5.16648 2.73711 -95.68635 1139.65026
|
|
6945.0000 -102.57542 -96.72374 5.85168 2.64523 -96.83155 1043.41207
|
|
6950.0000 -101.71846 -96.48284 5.23562 2.69673 -96.18965 1078.27024
|
|
6955.0000 -104.04641 -98.44440 5.60201 2.58852 -97.53829 970.02127
|
|
6960.0000 -103.70422 -98.59566 5.10856 2.52900 -98.28016 966.89455
|
|
6965.0000 -103.34239 -97.86677 5.47562 2.57430 -97.71559 991.80129
|
|
6970.0000 -103.90974 -97.42261 6.48713 2.56054 -97.88702 966.87614
|
|
6975.0000 -102.78592 -97.61394 5.17198 2.57092 -97.75764 982.11888
|
|
6980.0000 -103.09197 -96.80658 6.28539 2.62983 -97.02354 982.39505
|
|
6985.0000 -103.17877 -96.80553 6.37324 2.63916 -96.90720 1044.24179
|
|
6990.0000 -101.81665 -96.55112 5.26553 2.64844 -96.79150 1034.41125
|
|
6995.0000 -103.53705 -98.07859 5.45846 2.57151 -97.75033 988.76679
|
|
7000.0000 -103.96125 -98.40453 5.55672 2.47411 -98.96427 911.10807
|
|
MELTING PROCESS: loop number 29 T-loop= 1024.0000000000000
|
|
main_MD> interactions number 29 at Temperature= 1024.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.20005 -3.58711 2.27715
|
|
force_rgl> df(natom) -3.55929 -0.10327 2.17116
|
|
7005.0000 -104.50946 -98.94111 5.56835 2.45827 -99.16173 916.27544
|
|
7010.0000 -101.96614 -95.79703 6.16911 2.61704 -97.18288 1043.02068
|
|
7015.0000 -103.10069 -97.01250 6.08819 2.67177 -96.50074 1092.37691
|
|
7020.0000 -102.86102 -97.47242 5.38860 2.52610 -98.31630 971.67348
|
|
7025.0000 -101.99564 -96.96315 5.03249 2.64721 -96.80681 1013.28338
|
|
7030.0000 -103.03861 -97.77899 5.25962 2.59849 -97.41404 985.25293
|
|
7035.0000 -102.44750 -96.15654 6.29096 2.63747 -96.92824 1067.49158
|
|
7040.0000 -101.22237 -95.42619 5.79618 2.66506 -96.58437 1070.65554
|
|
7045.0000 -102.31327 -96.29322 6.02005 2.73209 -95.74893 1059.04686
|
|
7050.0000 -102.80032 -97.13174 5.66858 2.58069 -97.63591 1005.28853
|
|
7055.0000 -101.62848 -97.25310 4.37539 2.59562 -97.44985 1007.85426
|
|
7060.0000 -103.16615 -98.28466 4.88149 2.56220 -97.86633 955.68517
|
|
7065.0000 -102.43210 -95.75904 6.67306 2.67004 -96.52231 1061.16543
|
|
7070.0000 -102.53144 -96.97055 5.56089 2.66788 -96.54919 1042.62094
|
|
7075.0000 -103.14287 -98.82854 4.31433 2.59585 -97.44703 969.28459
|
|
7080.0000 -103.32740 -98.18925 5.13815 2.54037 -98.13847 946.04455
|
|
7085.0000 -103.10085 -97.16064 5.94021 2.55900 -97.90626 957.41325
|
|
7090.0000 -102.46030 -96.47957 5.98073 2.68190 -96.37447 1069.80420
|
|
7095.0000 -103.13823 -96.41944 6.71879 2.66135 -96.63067 1075.44970
|
|
7100.0000 -102.56842 -96.91125 5.65716 2.58395 -97.59524 994.98097
|
|
7105.0000 -104.12861 -99.39169 4.73692 2.49683 -98.68107 928.48396
|
|
7110.0000 -104.46861 -99.48410 4.98451 2.43770 -99.41802 930.75479
|
|
7115.0000 -102.27395 -96.35247 5.92149 2.59058 -97.51271 1008.12321
|
|
7120.0000 -103.27264 -97.49224 5.78040 2.63631 -96.94277 1027.02935
|
|
7125.0000 -102.87066 -97.66602 5.20464 2.55159 -97.99864 963.16904
|
|
7130.0000 -103.06384 -97.64002 5.42382 2.61660 -97.18834 983.90827
|
|
7135.0000 -101.47872 -95.56367 5.91505 2.63901 -96.90913 994.46862
|
|
7140.0000 -102.01944 -97.42855 4.59089 2.66466 -96.58940 1062.20520
|
|
7145.0000 -102.35953 -95.26223 7.09730 2.71114 -96.01004 1135.08157
|
|
7150.0000 -103.83341 -96.61699 7.21641 2.65685 -96.68672 1050.74374
|
|
7155.0000 -102.00370 -97.55443 4.44927 2.55418 -97.96628 942.87083
|
|
7160.0000 -102.57606 -97.49612 5.07995 2.61281 -97.23565 1005.96533
|
|
7165.0000 -102.98582 -96.24979 6.73603 2.62813 -97.04465 1049.26635
|
|
7170.0000 -102.91442 -96.99765 5.91678 2.59320 -97.48008 1008.06310
|
|
7175.0000 -103.59688 -99.43927 4.15760 2.54965 -98.02281 990.33496
|
|
7180.0000 -103.32745 -98.49669 4.83076 2.47051 -99.00909 868.87445
|
|
7185.0000 -103.04147 -96.79637 6.24510 2.55700 -97.93119 963.14976
|
|
7190.0000 -103.26283 -97.91278 5.35005 2.60725 -97.30485 982.23022
|
|
7195.0000 -103.86585 -97.24379 6.62206 2.57346 -97.72599 971.65771
|
|
7200.0000 -103.49648 -97.83491 5.66157 2.57959 -97.64963 1002.46083
|
|
7205.0000 -104.11585 -97.61013 6.50571 2.55347 -97.97516 1001.72301
|
|
7210.0000 -103.84903 -98.50115 5.34789 2.55158 -97.99868 959.79673
|
|
7215.0000 -104.30994 -99.77992 4.53002 2.49744 -98.67356 939.55957
|
|
7220.0000 -103.27483 -97.07565 6.19918 2.59065 -97.51178 1035.99909
|
|
7225.0000 -102.25933 -96.72028 5.53905 2.56581 -97.82142 956.18089
|
|
7230.0000 -103.74839 -98.00677 5.74162 2.66591 -96.57376 1044.55216
|
|
7235.0000 -103.54045 -97.25369 6.28677 2.59777 -97.42309 981.06013
|
|
7240.0000 -102.09099 -95.91803 6.17297 2.65890 -96.66116 1033.14939
|
|
7245.0000 -102.81155 -97.62381 5.18774 2.59409 -97.46894 1019.04218
|
|
7250.0000 -102.16477 -96.73722 5.42755 2.61388 -97.22227 1033.40233
|
|
MELTING PROCESS: loop number 30 T-loop= 1049.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1049.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -9.51492 2.51978 -8.77472
|
|
force_rgl> df(natom) -2.18867 -3.02116 0.69524
|
|
7255.0000 -100.10742 -94.19933 5.90808 2.77480 -95.21663 1113.63478
|
|
7260.0000 -100.43910 -94.13537 6.30374 2.90561 -93.58629 1222.19520
|
|
7265.0000 -102.63488 -97.39140 5.24349 2.75138 -95.50858 1116.40718
|
|
7270.0000 -101.90577 -96.15063 5.75514 2.65841 -96.66731 1047.12374
|
|
7275.0000 -102.99633 -98.20348 4.79286 2.64590 -96.82315 1009.71562
|
|
7280.0000 -103.17121 -98.10958 5.06162 2.52040 -98.38737 920.45703
|
|
7285.0000 -102.37624 -96.62929 5.74696 2.59429 -97.46648 1013.41262
|
|
7290.0000 -102.46335 -96.83311 5.63023 2.68654 -96.31667 1084.97498
|
|
7295.0000 -103.40718 -97.35221 6.05497 2.62158 -97.12635 990.08136
|
|
7300.0000 -103.30750 -96.60308 6.70442 2.63776 -96.92462 1058.20930
|
|
7305.0000 -101.51075 -95.80260 5.70815 2.72582 -95.82715 1127.30247
|
|
7310.0000 -101.48019 -95.91000 5.57019 2.70653 -96.06752 1114.76902
|
|
7315.0000 -102.20130 -95.77044 6.43086 2.72599 -95.82500 1127.81535
|
|
7320.0000 -100.30969 -95.53271 4.77698 2.74137 -95.63329 1167.02579
|
|
7325.0000 -103.05850 -96.28628 6.77222 2.75102 -95.51302 1145.92382
|
|
7330.0000 -101.35174 -95.88169 5.47005 2.69792 -96.17487 1115.95847
|
|
7335.0000 -102.51733 -95.99153 6.52580 2.71312 -95.98546 1114.23915
|
|
7340.0000 -101.56778 -95.82665 5.74113 2.62526 -97.08049 1034.87172
|
|
7345.0000 -102.90337 -97.03125 5.87212 2.70732 -96.05772 1070.26078
|
|
7350.0000 -103.40538 -97.45980 5.94558 2.62182 -97.12331 1045.41894
|
|
7355.0000 -103.56327 -96.22639 7.33688 2.67057 -96.51573 1084.31003
|
|
7360.0000 -102.70403 -97.55987 5.14416 2.62514 -97.08188 1020.57404
|
|
7365.0000 -103.66513 -97.13696 6.52817 2.63857 -96.91450 1076.29430
|
|
7370.0000 -103.46226 -97.41307 6.04919 2.59665 -97.43699 966.79038
|
|
7375.0000 -104.47857 -99.46562 5.01295 2.55170 -97.99723 933.01072
|
|
7380.0000 -103.52586 -98.21070 5.31516 2.48998 -98.76651 923.61186
|
|
7385.0000 -102.85804 -96.54259 6.31545 2.59367 -97.47411 1020.72048
|
|
7390.0000 -102.53507 -96.56991 5.96516 2.65872 -96.66346 1068.72685
|
|
7395.0000 -103.37704 -97.34276 6.03428 2.63364 -96.97595 1019.76094
|
|
7400.0000 -104.02599 -97.96805 6.05794 2.61630 -97.19217 1005.38345
|
|
7405.0000 -103.20786 -96.23818 6.96968 2.59074 -97.51071 1004.18529
|
|
7410.0000 -102.83653 -96.97862 5.85791 2.64428 -96.84342 1050.42626
|
|
7415.0000 -102.64286 -96.66605 5.97681 2.66395 -96.59824 1089.04011
|
|
7420.0000 -104.27061 -98.58014 5.69047 2.56239 -97.86400 1010.56242
|
|
7425.0000 -103.79214 -97.85866 5.93348 2.53950 -98.14928 943.31355
|
|
7430.0000 -104.38807 -98.18305 6.20502 2.56531 -97.82766 1010.59319
|
|
7435.0000 -103.64307 -96.23092 7.41215 2.60050 -97.38902 1003.01590
|
|
7440.0000 -104.71402 -97.13017 7.58384 2.73173 -95.75347 1129.56520
|
|
7445.0000 -102.34943 -97.60526 4.74416 2.59477 -97.46049 1019.02339
|
|
7450.0000 -102.64773 -96.69772 5.95001 2.57640 -97.68936 1003.37165
|
|
7455.0000 -102.84117 -96.88034 5.96083 2.67814 -96.42137 1106.15022
|
|
7460.0000 -101.91972 -96.25322 5.66650 2.66722 -96.55743 1060.69444
|
|
7465.0000 -103.71696 -97.73950 5.97746 2.58127 -97.62866 1037.94452
|
|
7470.0000 -102.00923 -95.88735 6.12188 2.66703 -96.55991 1056.66973
|
|
7475.0000 -102.34086 -96.51529 5.82556 2.69882 -96.16365 1069.63270
|
|
7480.0000 -101.78952 -94.71074 7.07878 2.71089 -96.01324 1096.43644
|
|
7485.0000 -100.50379 -95.04355 5.46023 2.81600 -94.70314 1184.96551
|
|
7490.0000 -103.38891 -97.54903 5.83988 2.60640 -97.31548 996.26408
|
|
7495.0000 -103.95198 -98.14123 5.81076 2.62189 -97.12250 1040.73941
|
|
7500.0000 -103.62487 -97.37161 6.25326 2.58358 -97.59989 989.97296
|
|
MELTING PROCESS: loop number 31 T-loop= 1074.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1074.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.67655 -0.15212 -2.24021
|
|
force_rgl> df(natom) 2.27965 0.94278 3.09475
|
|
7505.0000 -103.02109 -96.66455 6.35654 2.67049 -96.51673 1072.69484
|
|
7510.0000 -103.41381 -98.17443 5.23938 2.54352 -98.09921 938.30393
|
|
7515.0000 -102.88019 -96.67649 6.20370 2.55803 -97.91838 923.19657
|
|
7520.0000 -102.67823 -97.47389 5.20435 2.67051 -96.51652 1055.57564
|
|
7525.0000 -103.78624 -98.08214 5.70410 2.56433 -97.83979 993.70521
|
|
7530.0000 -102.80432 -98.63044 4.17388 2.52589 -98.31894 929.10305
|
|
7535.0000 -101.54649 -96.37400 5.17249 2.64069 -96.88816 1049.44395
|
|
7540.0000 -102.08763 -96.21557 5.87206 2.72366 -95.85407 1119.57531
|
|
7545.0000 -103.14162 -97.68290 5.45872 2.59569 -97.44904 989.69310
|
|
7550.0000 -104.11635 -98.21494 5.90142 2.65373 -96.72561 1070.04300
|
|
7555.0000 -102.80504 -97.04840 5.75664 2.62259 -97.11368 1021.02174
|
|
7560.0000 -103.07571 -97.42176 5.65395 2.56512 -97.83003 969.82350
|
|
7565.0000 -102.79718 -96.74823 6.04895 2.55012 -98.01695 982.87844
|
|
7570.0000 -102.63219 -96.71602 5.91617 2.65719 -96.68246 1038.64692
|
|
7575.0000 -100.95464 -95.30177 5.65287 2.68278 -96.36360 1034.07562
|
|
7580.0000 -99.70581 -93.95744 5.74838 2.87567 -93.95944 1139.16640
|
|
7585.0000 -102.83697 -96.90541 5.93157 2.72259 -95.86744 1053.05181
|
|
7590.0000 -101.04874 -96.21862 4.83012 2.67151 -96.50407 1025.56825
|
|
7595.0000 -102.85254 -95.12730 7.72524 2.70960 -96.02926 1110.48112
|
|
7600.0000 -100.97208 -94.35794 6.61415 2.77205 -95.25098 1148.36547
|
|
7605.0000 -102.71832 -97.54398 5.17434 2.67711 -96.43418 1034.87628
|
|
7610.0000 -102.07315 -97.33642 4.73674 2.60112 -97.38136 975.44537
|
|
7615.0000 -101.88405 -96.12089 5.76316 2.70836 -96.04473 1104.31342
|
|
7620.0000 -102.85950 -96.24925 6.61025 2.65526 -96.70649 1024.92018
|
|
7625.0000 -101.71397 -94.28820 7.42577 2.80474 -94.84350 1124.47171
|
|
7630.0000 -101.99172 -95.76515 6.22657 2.82453 -94.59688 1154.49957
|
|
7635.0000 -100.47466 -94.53555 5.93910 2.73548 -95.70667 1124.47308
|
|
7640.0000 -104.01534 -97.60619 6.40915 2.68481 -96.33821 1093.84234
|
|
7645.0000 -102.79597 -96.61560 6.18038 2.64984 -96.77407 1045.23154
|
|
7650.0000 -102.27882 -98.04599 4.23283 2.62182 -97.12338 993.98605
|
|
7655.0000 -101.46173 -94.66404 6.79770 2.69575 -96.20189 1072.33271
|
|
7660.0000 -101.97954 -95.38656 6.59299 2.82245 -94.62277 1173.85917
|
|
7665.0000 -102.61248 -96.08222 6.53026 2.78112 -95.13796 1140.51054
|
|
7670.0000 -102.75032 -96.54410 6.20622 2.69331 -96.23228 1098.62937
|
|
7675.0000 -102.30610 -96.36253 5.94357 2.70538 -96.08186 1087.15929
|
|
7680.0000 -101.98774 -95.56138 6.42636 2.75863 -95.41816 1123.31829
|
|
7685.0000 -103.50857 -98.07085 5.43771 2.62316 -97.10663 1045.22837
|
|
7690.0000 -103.52494 -97.79541 5.72954 2.58715 -97.55539 993.09330
|
|
7695.0000 -102.65621 -96.74318 5.91303 2.62736 -97.05421 1015.57768
|
|
7700.0000 -103.51703 -97.88578 5.63125 2.61650 -97.18967 996.09843
|
|
7705.0000 -103.27993 -96.87097 6.40896 2.60929 -97.27954 1039.79035
|
|
7710.0000 -104.64985 -98.42192 6.22793 2.56026 -97.89062 1004.47636
|
|
7715.0000 -102.44472 -95.78326 6.66145 2.64779 -96.79966 1060.63382
|
|
7720.0000 -101.47347 -94.52491 6.94856 2.82380 -94.60603 1231.43185
|
|
7725.0000 -101.53249 -94.91246 6.62003 2.83278 -94.49411 1183.64876
|
|
7730.0000 -102.83943 -96.54826 6.29117 2.74569 -95.57953 1100.34623
|
|
7735.0000 -102.71159 -95.88188 6.82971 2.69879 -96.16405 1076.22245
|
|
7740.0000 -101.54813 -96.02656 5.52157 2.72239 -95.86986 1101.01281
|
|
7745.0000 -102.08120 -95.93268 6.14852 2.71796 -95.92507 1077.37278
|
|
7750.0000 -102.98104 -96.27014 6.71091 2.65210 -96.74592 1024.63656
|
|
MELTING PROCESS: loop number 32 T-loop= 1099.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1099.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.73197 -0.53642 -0.77115
|
|
force_rgl> df(natom) -2.01359 1.13509 2.23119
|
|
7755.0000 -102.69484 -95.92507 6.76977 2.69722 -96.18361 1082.26103
|
|
7760.0000 -102.49245 -96.76246 5.72999 2.67711 -96.43428 1057.06208
|
|
7765.0000 -102.61479 -97.50849 5.10630 2.62890 -97.03507 1002.72226
|
|
7770.0000 -101.99138 -96.05808 5.93330 2.62548 -97.07773 1018.98619
|
|
7775.0000 -103.06905 -94.60840 8.46064 2.69152 -96.25456 1058.11598
|
|
7780.0000 -101.90676 -95.01920 6.88756 2.81659 -94.69584 1188.67848
|
|
7785.0000 -101.06004 -93.97201 7.08803 2.79376 -94.98038 1175.03155
|
|
7790.0000 -101.10296 -95.79527 5.30770 2.77494 -95.21492 1204.95257
|
|
7795.0000 -102.40402 -96.07069 6.33334 2.69051 -96.26726 1072.09971
|
|
7800.0000 -102.85714 -95.89453 6.96261 2.68669 -96.31475 1064.83185
|
|
7805.0000 -101.29037 -95.94109 5.34927 2.70103 -96.13603 1110.22675
|
|
7810.0000 -102.71845 -95.62333 7.09512 2.78553 -95.08290 1173.55263
|
|
7815.0000 -103.29973 -97.39260 5.90712 2.64437 -96.84226 1026.06663
|
|
7820.0000 -102.67669 -96.96745 5.70924 2.67642 -96.44282 1063.39928
|
|
7825.0000 -101.94886 -96.15662 5.79224 2.74166 -95.62972 1148.97690
|
|
7830.0000 -102.67171 -95.81581 6.85590 2.68901 -96.28594 1123.12043
|
|
7835.0000 -101.98989 -95.72329 6.26661 2.74295 -95.61360 1138.07419
|
|
7840.0000 -101.20943 -95.13981 6.06963 2.77705 -95.18860 1134.99060
|
|
7845.0000 -102.71349 -96.06863 6.64487 2.69800 -96.17389 1119.09383
|
|
7850.0000 -101.64032 -95.80063 5.83969 2.75417 -95.47384 1137.05293
|
|
7855.0000 -102.46254 -95.86516 6.59738 2.72846 -95.79427 1100.82530
|
|
7860.0000 -102.44789 -95.70807 6.73982 2.81661 -94.69558 1184.06899
|
|
7865.0000 -102.39292 -96.94028 5.45264 2.69631 -96.19487 1101.78195
|
|
7870.0000 -102.31013 -97.03774 5.27239 2.57966 -97.64874 1012.46463
|
|
7875.0000 -102.17504 -96.42111 5.75393 2.68261 -96.36566 1036.21956
|
|
7880.0000 -101.64664 -95.50820 6.13844 2.71456 -95.96746 1047.74966
|
|
7885.0000 -101.46716 -93.95810 7.50906 2.79505 -94.96424 1136.57161
|
|
7890.0000 -102.26654 -96.04350 6.22303 2.71755 -95.93014 1147.54904
|
|
7895.0000 -102.54126 -96.84500 5.69626 2.66966 -96.52710 1056.30777
|
|
7900.0000 -101.88716 -95.20570 6.68146 2.70011 -96.14752 1129.33193
|
|
7905.0000 -102.64835 -95.23157 7.41678 2.75126 -95.51011 1115.22390
|
|
7910.0000 -99.66601 -94.98719 4.67882 2.75139 -95.50839 1112.82028
|
|
7915.0000 -100.36493 -95.16490 5.20004 2.81256 -94.74600 1169.17859
|
|
7920.0000 -100.98290 -94.18467 6.79823 2.85000 -94.27938 1198.20564
|
|
7925.0000 -100.39559 -95.51741 4.87817 2.80114 -94.88842 1150.99935
|
|
7930.0000 -102.45434 -96.08574 6.36860 2.83983 -94.40617 1191.28785
|
|
7935.0000 -101.64385 -94.90931 6.73454 2.74585 -95.57743 1109.72101
|
|
7940.0000 -101.92156 -96.38656 5.53501 2.72131 -95.88329 1073.50603
|
|
7945.0000 -100.93660 -96.17262 4.76398 2.64865 -96.78893 1070.96454
|
|
7950.0000 -101.98001 -95.07473 6.90527 2.77268 -95.24308 1137.51046
|
|
7955.0000 -99.69623 -92.14446 7.55177 2.88337 -93.86350 1218.25673
|
|
7960.0000 -103.68385 -95.94501 7.73884 2.81807 -94.67739 1218.42693
|
|
7965.0000 -102.57818 -96.35070 6.22749 2.71338 -95.98213 1086.08154
|
|
7970.0000 -102.12779 -94.86117 7.26662 2.77626 -95.19845 1097.38860
|
|
7975.0000 -101.44323 -95.00081 6.44242 2.76557 -95.33176 1149.37629
|
|
7980.0000 -103.21760 -95.73768 7.47991 2.74016 -95.64842 1113.11937
|
|
7985.0000 -101.90280 -94.70478 7.19802 2.76805 -95.30077 1142.16700
|
|
7990.0000 -102.80252 -96.39959 6.40292 2.76716 -95.31183 1131.97396
|
|
7995.0000 -101.73161 -95.55933 6.17227 2.78855 -95.04533 1180.71278
|
|
8000.0000 -102.19012 -94.99851 7.19161 2.73520 -95.71021 1145.85815
|
|
MELTING PROCESS: loop number 33 T-loop= 1124.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1124.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.28733 -1.30159 -2.92790
|
|
force_rgl> df(natom) 3.66596 -0.67998 1.89938
|
|
8005.0000 -101.63303 -95.54300 6.09003 2.81705 -94.69004 1240.22919
|
|
8010.0000 -102.39235 -96.34548 6.04687 2.67298 -96.48565 1066.69351
|
|
8015.0000 -102.77887 -96.03721 6.74166 2.72965 -95.77944 1099.78768
|
|
8020.0000 -102.02500 -94.95099 7.07401 2.73996 -95.65087 1107.14529
|
|
8025.0000 -101.73003 -95.84635 5.88367 2.75905 -95.41295 1142.66382
|
|
8030.0000 -100.66547 -94.92574 5.73973 2.77124 -95.26101 1112.27584
|
|
8035.0000 -100.81133 -94.94008 5.87125 2.78465 -95.09391 1111.41963
|
|
8040.0000 -101.84206 -95.55482 6.28723 2.73756 -95.68086 1121.53017
|
|
8045.0000 -102.49796 -96.42767 6.07030 2.64238 -96.86705 1059.28251
|
|
8050.0000 -101.32051 -94.90016 6.42035 2.73109 -95.76147 1073.55215
|
|
8055.0000 -100.66495 -94.45060 6.21435 2.81090 -94.76670 1184.60540
|
|
8060.0000 -101.56831 -93.75131 7.81700 2.82090 -94.64211 1195.16705
|
|
8065.0000 -100.46096 -93.55219 6.90877 2.86948 -94.03659 1236.78768
|
|
8070.0000 -101.12006 -94.19927 6.92079 2.88687 -93.81985 1171.53357
|
|
8075.0000 -100.73096 -93.33936 7.39160 2.82922 -94.53836 1148.95378
|
|
8080.0000 -98.85552 -93.43864 5.41688 2.85011 -94.27808 1244.26019
|
|
8085.0000 -102.14843 -96.01435 6.13408 2.82390 -94.60478 1168.86089
|
|
8090.0000 -101.31385 -95.20109 6.11275 2.75039 -95.52095 1130.88676
|
|
8095.0000 -102.10266 -96.30907 5.79359 2.69238 -96.24390 1054.51898
|
|
8100.0000 -101.18139 -94.21876 6.96263 2.85886 -94.16901 1189.82062
|
|
8105.0000 -102.90320 -95.74767 7.15553 2.74241 -95.62038 1150.69383
|
|
8110.0000 -101.30351 -95.82022 5.48329 2.74861 -95.54308 1128.41275
|
|
8115.0000 -102.66261 -96.38796 6.27465 2.70916 -96.03471 1068.17629
|
|
8120.0000 -102.81136 -95.21323 7.59812 2.70805 -96.04859 1106.32305
|
|
8125.0000 -101.59075 -95.86392 5.72683 2.72720 -95.80995 1077.93715
|
|
8130.0000 -100.17336 -93.76932 6.40405 2.75862 -95.41838 1133.25935
|
|
8135.0000 -101.92719 -94.90441 7.02279 2.86866 -94.04690 1199.13121
|
|
8140.0000 -100.31302 -94.39269 5.92033 2.85735 -94.18778 1193.50662
|
|
8145.0000 -100.74309 -94.64990 6.09319 2.84973 -94.28276 1179.56616
|
|
8150.0000 -101.18494 -94.78509 6.39985 2.81358 -94.73336 1152.20096
|
|
8155.0000 -100.94644 -95.00333 5.94311 2.75156 -95.50638 1101.56547
|
|
8160.0000 -100.87503 -95.12611 5.74892 2.85674 -94.19538 1226.66730
|
|
8165.0000 -103.54923 -97.57192 5.97731 2.66466 -96.58940 1064.28550
|
|
8170.0000 -100.57282 -95.03178 5.54103 2.71559 -95.95458 1119.01414
|
|
8175.0000 -102.09431 -95.18192 6.91239 2.76890 -95.29015 1133.81899
|
|
8180.0000 -102.89143 -95.81718 7.07425 2.77557 -95.20711 1154.86121
|
|
8185.0000 -101.76852 -94.96380 6.80473 2.77046 -95.27072 1131.60611
|
|
8190.0000 -100.14504 -93.84251 6.30253 2.80141 -94.88499 1112.73580
|
|
8195.0000 -102.57033 -96.89307 5.67725 2.76149 -95.38250 1117.62037
|
|
8200.0000 -101.90607 -96.02331 5.88276 2.70502 -96.08633 1103.94157
|
|
8205.0000 -103.07182 -96.01339 7.05843 2.73894 -95.66358 1116.33719
|
|
8210.0000 -101.38406 -94.79274 6.59132 2.74672 -95.56658 1159.21784
|
|
8215.0000 -102.44650 -97.29761 5.14890 2.68598 -96.32370 1068.33183
|
|
8220.0000 -103.18271 -98.24542 4.93728 2.57611 -97.69300 992.93964
|
|
8225.0000 -102.19384 -97.06908 5.12476 2.62266 -97.11284 1022.23179
|
|
8230.0000 -102.40931 -95.63795 6.77136 2.74502 -95.58782 1114.16456
|
|
8235.0000 -101.10615 -94.50887 6.59727 2.80568 -94.83174 1169.90307
|
|
8240.0000 -100.87814 -94.87755 6.00059 2.92268 -93.37361 1263.98943
|
|
8245.0000 -103.88640 -96.29802 7.58838 2.69410 -96.22248 1088.89054
|
|
8250.0000 -101.68546 -96.05894 5.62652 2.60317 -97.35582 999.47193
|
|
MELTING PROCESS: loop number 34 T-loop= 1149.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1149.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.36698 0.12797 2.61870
|
|
force_rgl> df(natom) 2.35864 -0.27080 1.15324
|
|
8255.0000 -99.48336 -93.19741 6.28594 2.82511 -94.58966 1198.76126
|
|
8260.0000 -100.37990 -92.30715 8.07275 3.11599 -90.96432 1393.10405
|
|
8265.0000 -100.61525 -92.37067 8.24458 3.02800 -92.06100 1333.61470
|
|
8270.0000 -100.73365 -93.85566 6.87798 2.91029 -93.52799 1297.24596
|
|
8275.0000 -100.53206 -94.45950 6.07256 2.86897 -94.04305 1194.92738
|
|
8280.0000 -101.74614 -94.60557 7.14057 2.81231 -94.74919 1193.21825
|
|
8285.0000 -103.23496 -96.64501 6.58995 2.78135 -95.13501 1185.96176
|
|
8290.0000 -103.12746 -96.92066 6.20680 2.66438 -96.59293 1086.09325
|
|
8295.0000 -102.10688 -96.19833 5.90854 2.68315 -96.35897 1129.35954
|
|
8300.0000 -102.29315 -96.26247 6.03068 2.76930 -95.28527 1157.42609
|
|
8305.0000 -100.58638 -94.18319 6.40319 2.72195 -95.87535 1066.70102
|
|
8310.0000 -100.87898 -94.14076 6.73822 2.82846 -94.54791 1180.78112
|
|
8315.0000 -103.63125 -97.02889 6.60236 2.72556 -95.83034 1107.49381
|
|
8320.0000 -103.62556 -96.47516 7.15041 2.63312 -96.98243 1069.03025
|
|
8325.0000 -102.29240 -95.69803 6.59438 2.68810 -96.29725 1111.76296
|
|
8330.0000 -99.20915 -93.78726 5.42189 2.74544 -95.58259 1148.24228
|
|
8335.0000 -101.95061 -94.66200 7.28861 2.87696 -93.94337 1215.72994
|
|
8340.0000 -103.26552 -95.87961 7.38590 2.81054 -94.77125 1207.11465
|
|
8345.0000 -101.01995 -94.85973 6.16022 2.77129 -95.26038 1134.63191
|
|
8350.0000 -101.51937 -94.63123 6.88814 2.79419 -94.97501 1120.54035
|
|
8355.0000 -98.63730 -92.93003 5.70727 2.87023 -94.02734 1226.92270
|
|
8360.0000 -102.65537 -96.15275 6.50263 2.83530 -94.46268 1214.21752
|
|
8365.0000 -102.36218 -95.74532 6.61686 2.60622 -97.31768 1054.50026
|
|
8370.0000 -102.46146 -95.56882 6.89265 2.64667 -96.81364 1011.28425
|
|
8375.0000 -100.64963 -95.67938 4.97025 2.75954 -95.40682 1111.52279
|
|
8380.0000 -102.14632 -95.39364 6.75268 2.77093 -95.26490 1108.13969
|
|
8385.0000 -101.63201 -95.53063 6.10138 2.79980 -94.90508 1158.63410
|
|
8390.0000 -101.02295 -94.73638 6.28656 2.78916 -95.03771 1140.50582
|
|
8395.0000 -102.39634 -96.33781 6.05852 2.69668 -96.19026 1081.61878
|
|
8400.0000 -102.17223 -96.33244 5.83979 2.69103 -96.26067 1058.91723
|
|
8405.0000 -101.54596 -97.02402 4.52194 2.65504 -96.70930 1087.83814
|
|
8410.0000 -103.64214 -97.95506 5.68708 2.58202 -97.61937 987.19760
|
|
8415.0000 -103.82870 -98.42340 5.40531 2.52750 -98.29892 996.42576
|
|
8420.0000 -101.65006 -95.72198 5.92808 2.59534 -97.45331 1046.43535
|
|
8425.0000 -101.69702 -93.84337 7.85365 2.80881 -94.79283 1222.07101
|
|
8430.0000 -99.28536 -93.25998 6.02538 2.90157 -93.63666 1228.00056
|
|
8435.0000 -103.14496 -96.55427 6.59069 2.77138 -95.25929 1173.40718
|
|
8440.0000 -101.54744 -95.46045 6.08699 2.70190 -96.12524 1098.29219
|
|
8445.0000 -103.21296 -97.97367 5.23929 2.67662 -96.44033 1073.28891
|
|
8450.0000 -103.59409 -97.06515 6.52894 2.59200 -97.49493 1017.49117
|
|
8455.0000 -100.90947 -95.34137 5.56810 2.71636 -95.94506 1115.48987
|
|
8460.0000 -101.42167 -95.60177 5.81991 2.76265 -95.36812 1112.63458
|
|
8465.0000 -103.48381 -96.81091 6.67290 2.69389 -96.22510 1049.22204
|
|
8470.0000 -103.10221 -96.89995 6.20226 2.65314 -96.73300 1037.94731
|
|
8475.0000 -101.71864 -94.76794 6.95069 2.78926 -95.03640 1177.51404
|
|
8480.0000 -102.15354 -95.35000 6.80354 2.81567 -94.70726 1172.21541
|
|
8485.0000 -100.51630 -94.48690 6.02940 2.84448 -94.34818 1098.91294
|
|
8490.0000 -102.99549 -96.80698 6.18850 2.73099 -95.76265 1076.71929
|
|
8495.0000 -101.96760 -95.27777 6.68983 2.66137 -96.63036 1052.06871
|
|
8500.0000 -101.54406 -95.57702 5.96704 2.78793 -95.05307 1157.13044
|
|
MELTING PROCESS: loop number 35 T-loop= 1174.0000000000000
|
|
main_MD> interactions number 35 at Temperature= 1174.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.96929 0.34129 -1.27307
|
|
force_rgl> df(natom) 0.54315 2.36980 -0.27663
|
|
8505.0000 -101.08970 -94.53804 6.55166 2.80557 -94.83314 1199.14075
|
|
8510.0000 -100.20727 -92.62236 7.58491 2.97751 -92.69019 1299.71469
|
|
8515.0000 -100.74644 -94.72970 6.01675 2.91245 -93.50107 1278.04880
|
|
8520.0000 -102.02002 -93.54364 8.47638 2.78130 -95.13561 1159.15674
|
|
8525.0000 -99.36804 -93.27028 6.09776 2.86416 -94.10297 1209.64339
|
|
8530.0000 -102.10633 -94.99162 7.11471 2.84496 -94.34226 1183.95543
|
|
8535.0000 -102.55668 -96.06986 6.48682 2.72226 -95.87148 1092.05530
|
|
8540.0000 -102.43662 -95.89587 6.54075 2.63055 -97.01447 1071.65233
|
|
8545.0000 -102.49793 -96.05125 6.44668 2.78841 -95.04698 1176.97374
|
|
8550.0000 -102.22881 -95.26575 6.96306 2.80408 -94.85175 1179.41150
|
|
8555.0000 -102.64195 -94.64509 7.99686 2.78972 -95.03075 1195.84528
|
|
8560.0000 -101.31239 -93.48471 7.82768 2.87369 -93.98413 1221.82554
|
|
8565.0000 -101.08847 -94.02627 7.06221 2.88845 -93.80017 1229.62419
|
|
8570.0000 -103.27604 -97.74145 5.53459 2.74454 -95.59380 1113.34193
|
|
8575.0000 -100.16426 -93.48511 6.67915 2.74208 -95.62450 1146.79069
|
|
8580.0000 -100.60709 -93.61323 6.99386 2.88248 -93.87461 1213.86674
|
|
8585.0000 -100.93496 -94.98954 5.94542 2.85157 -94.25986 1194.19655
|
|
8590.0000 -99.60056 -92.62735 6.97321 2.96618 -92.83140 1284.22221
|
|
8595.0000 -100.26871 -94.65991 5.60881 2.87483 -93.97000 1212.80860
|
|
8600.0000 -102.90197 -95.51276 7.38921 2.71387 -95.97601 1099.48981
|
|
8605.0000 -101.52985 -94.10284 7.42701 2.78790 -95.05345 1117.74282
|
|
8610.0000 -101.53855 -94.26821 7.27034 2.82301 -94.61579 1223.99880
|
|
8615.0000 -100.34031 -93.46945 6.87086 2.99137 -92.51751 1304.93073
|
|
8620.0000 -101.50845 -95.09426 6.41419 2.82642 -94.57335 1172.40664
|
|
8625.0000 -101.87607 -95.21972 6.65635 2.78925 -95.03662 1112.34402
|
|
8630.0000 -101.23735 -95.06810 6.16924 2.74443 -95.59524 1152.37415
|
|
8635.0000 -101.99303 -95.24228 6.75075 2.80176 -94.88067 1155.98241
|
|
8640.0000 -99.25442 -92.14926 7.10516 2.85166 -94.25873 1245.22462
|
|
8645.0000 -101.84304 -92.59027 9.25276 2.88867 -93.79744 1232.42890
|
|
8650.0000 -99.78580 -92.43027 7.35553 2.95148 -93.01460 1259.10915
|
|
8655.0000 -100.79075 -93.13857 7.65218 2.90762 -93.56129 1239.54675
|
|
8660.0000 -101.81405 -94.11542 7.69862 2.88700 -93.81833 1238.20640
|
|
8665.0000 -101.30873 -93.08898 8.21975 2.87378 -93.98306 1211.51831
|
|
8670.0000 -100.40007 -92.77858 7.62148 2.91625 -93.45372 1270.20225
|
|
8675.0000 -99.91876 -93.88094 6.03782 2.92665 -93.32406 1264.44108
|
|
8680.0000 -101.61794 -96.27750 5.34044 2.79557 -94.95777 1147.02706
|
|
8685.0000 -100.50575 -94.07308 6.43267 2.81561 -94.70808 1146.49193
|
|
8690.0000 -100.24547 -92.10148 8.14399 2.93960 -93.16267 1246.10411
|
|
8695.0000 -101.66454 -95.80794 5.85660 2.95720 -92.94334 1290.08459
|
|
8700.0000 -102.25055 -94.77666 7.47390 2.72466 -95.84154 1116.58249
|
|
8705.0000 -102.12112 -95.08011 7.04101 2.82556 -94.58406 1178.44993
|
|
8710.0000 -99.45745 -92.80869 6.64876 2.84362 -94.35893 1188.84042
|
|
8715.0000 -101.51263 -94.25955 7.25308 2.94486 -93.09721 1262.67524
|
|
8720.0000 -101.46669 -93.94737 7.51933 2.84595 -94.32993 1201.63381
|
|
8725.0000 -100.76930 -93.51328 7.25602 2.85623 -94.20183 1203.83353
|
|
8730.0000 -100.27174 -94.70311 5.56864 2.89296 -93.74397 1189.68380
|
|
8735.0000 -100.58826 -94.28055 6.30771 2.80684 -94.81738 1172.22967
|
|
8740.0000 -100.33986 -93.88371 6.45615 2.88658 -93.82352 1246.76460
|
|
8745.0000 -101.19016 -95.03520 6.15496 2.76630 -95.32264 1083.48110
|
|
8750.0000 -101.14597 -95.19822 5.94776 2.78283 -95.11654 1144.05951
|
|
MELTING PROCESS: loop number 36 T-loop= 1199.0000000000000
|
|
main_MD> interactions number 36 at Temperature= 1199.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.81555 -1.72669 0.91646
|
|
force_rgl> df(natom) -2.43541 -0.79493 -5.74477
|
|
8755.0000 -101.76816 -95.31627 6.45190 2.82420 -94.60097 1158.01103
|
|
8760.0000 -101.37072 -94.98881 6.38192 2.76383 -95.35345 1133.18217
|
|
8765.0000 -103.00622 -96.50637 6.49986 2.76543 -95.33345 1169.92693
|
|
8770.0000 -102.39987 -95.94938 6.45049 2.67304 -96.48495 1073.58806
|
|
8775.0000 -100.18462 -93.68140 6.50322 2.76936 -95.28442 1111.50450
|
|
8780.0000 -99.80888 -92.24993 7.55894 2.99662 -92.45199 1311.89859
|
|
8785.0000 -100.94247 -93.75961 7.18286 2.92558 -93.33743 1219.41800
|
|
8790.0000 -100.85715 -94.74420 6.11295 2.84197 -94.37946 1179.53296
|
|
8795.0000 -100.27245 -91.52828 8.74417 2.88718 -93.81602 1249.89792
|
|
8800.0000 -100.78980 -93.69936 7.09044 3.03448 -91.98023 1385.97257
|
|
8805.0000 -101.01902 -94.01990 6.99912 2.88385 -93.85752 1218.97148
|
|
8810.0000 -102.35949 -94.56681 7.79268 2.89087 -93.77007 1261.36885
|
|
8815.0000 -101.41633 -93.94447 7.47186 2.86635 -94.07562 1205.46998
|
|
8820.0000 -102.11992 -93.84728 8.27264 2.90060 -93.64876 1260.05362
|
|
8825.0000 -102.75439 -95.34262 7.41177 2.76252 -95.36968 1177.56505
|
|
8830.0000 -100.82023 -95.48439 5.33584 2.73298 -95.73792 1120.25277
|
|
8835.0000 -102.56067 -95.16415 7.39651 2.76526 -95.33557 1132.70075
|
|
8840.0000 -101.34605 -94.26581 7.08024 2.78156 -95.13246 1241.61009
|
|
8845.0000 -102.31900 -95.26439 7.05462 2.82373 -94.60683 1189.85188
|
|
8850.0000 -101.49394 -94.95398 6.53997 2.75933 -95.40947 1133.00041
|
|
8855.0000 -101.93698 -93.62301 8.31398 2.87870 -93.92176 1256.97223
|
|
8860.0000 -99.73071 -94.34821 5.38250 2.81758 -94.68352 1167.69771
|
|
8865.0000 -102.06952 -94.35269 7.71683 2.86960 -94.03511 1196.66381
|
|
8870.0000 -102.65375 -95.76461 6.88914 2.76403 -95.35087 1103.09890
|
|
8875.0000 -101.11516 -95.19336 5.92179 2.69767 -96.17802 1084.45139
|
|
8880.0000 -101.54470 -94.96683 6.57787 2.80258 -94.87049 1157.48763
|
|
8885.0000 -100.86484 -94.07051 6.79433 2.83948 -94.41059 1230.63908
|
|
8890.0000 -102.03459 -95.13307 6.90152 2.85164 -94.25902 1199.28799
|
|
8895.0000 -100.72347 -92.18215 8.54132 2.97756 -92.68954 1273.70527
|
|
8900.0000 -99.33787 -92.96913 6.36874 2.99323 -92.49426 1289.84179
|
|
8905.0000 -101.32359 -95.71420 5.60940 2.86482 -94.09469 1195.60816
|
|
8910.0000 -101.75043 -95.43026 6.32017 2.73953 -95.65630 1113.61253
|
|
8915.0000 -102.52963 -95.94597 6.58366 2.76645 -95.32075 1128.28993
|
|
8920.0000 -102.96499 -95.68351 7.28148 2.77903 -95.16395 1184.95954
|
|
8925.0000 -101.22243 -96.15612 5.06631 2.71208 -95.99838 1103.08101
|
|
8930.0000 -102.69919 -95.53261 7.16659 2.73051 -95.76867 1129.23898
|
|
8935.0000 -102.27095 -95.48722 6.78373 2.76663 -95.31855 1118.41291
|
|
8940.0000 -101.77200 -94.84890 6.92310 2.80768 -94.80684 1173.21603
|
|
8945.0000 -100.78581 -93.72849 7.05732 2.92732 -93.31577 1195.33711
|
|
8950.0000 -101.15803 -93.80676 7.35128 2.82089 -94.64227 1117.36252
|
|
8955.0000 -100.13227 -93.56267 6.56960 2.89090 -93.76973 1212.23774
|
|
8960.0000 -103.27179 -96.69522 6.57657 2.78171 -95.13058 1187.29551
|
|
8965.0000 -102.17926 -96.49556 5.68371 2.57869 -97.66085 1016.74369
|
|
8970.0000 -101.07031 -94.31147 6.75884 2.78849 -95.04609 1141.08412
|
|
8975.0000 -101.02661 -93.95995 7.06666 2.86755 -94.06065 1233.02773
|
|
8980.0000 -99.53245 -92.39192 7.14053 2.89380 -93.73349 1255.10363
|
|
8985.0000 -100.13927 -93.38243 6.75684 2.93365 -93.23683 1256.69360
|
|
8990.0000 -99.64580 -92.97172 6.67408 2.96985 -92.78568 1311.39201
|
|
8995.0000 -101.20930 -94.32822 6.88108 2.82595 -94.57921 1194.66425
|
|
9000.0000 -99.43615 -93.13918 6.29697 2.87530 -93.96408 1265.50836
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 8 [min], 2.3523331 [s].
|
|
main_MD> Deallocating global variables
|