2089 lines
206 KiB
Plaintext
2089 lines
206 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_47.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 = 47 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: 1850
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main_MD> Size of nv and nvoiz: 47 4700
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main_MD> Size of nv and nvoiz: 47 4700
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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 = 47
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> -2.0857723891380190E-002 -0.13113558561404615 -9.5355438319586941E-002 initial drift of cluster / NP1 for coalescence
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init> 0.38119580775714801 0.35761995348719605 0.32779387028060086 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7312081473180273E-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) -2.24721 0.77350 -0.26545
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force_rgl> df(natom) 0.08552 0.96485 1.63307
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preparo> THERMALIZATION PROCESS AT 259.93637237992198
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -116.81974401479604 1.6629497047009849 -118.48269371949704 3.6272191079878333E-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 37
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MELTING PROCESS: loop number 1 T-loop= 285.00000000000000
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main_MD> interactions number 1 at Temperature= 285.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.49003 0.41164 0.29979
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force_rgl> df(natom) -1.55495 0.31380 -0.13076
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5.0000 -118.75967 -117.17343 1.58625 1.67146 -116.88153 266.67208
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10.0000 -118.57306 -116.73843 1.83463 1.66309 -116.99060 257.43911
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15.0000 -118.48100 -117.17525 1.30575 1.68515 -116.70324 278.64596
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20.0000 -118.28394 -116.50732 1.77663 1.66104 -117.01726 250.76852
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25.0000 -118.31837 -116.87006 1.44831 1.71109 -116.36541 307.82613
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30.0000 -117.84892 -116.00305 1.84587 1.69572 -116.56562 295.01992
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35.0000 -118.53385 -116.56130 1.97255 1.70815 -116.40364 296.29238
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40.0000 -118.44801 -116.79196 1.65606 1.67861 -116.78842 269.11326
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45.0000 -118.67310 -117.29093 1.38217 1.65673 -117.07342 247.50708
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50.0000 -118.67146 -117.00004 1.67141 1.65315 -117.12004 248.08122
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55.0000 -118.75190 -117.01917 1.73272 1.66941 -116.90821 262.61299
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60.0000 -118.28242 -116.92581 1.35661 1.67107 -116.88665 266.41537
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65.0000 -118.30894 -116.58949 1.71945 1.67234 -116.87006 268.03936
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70.0000 -118.01913 -116.57332 1.44581 1.70041 -116.50451 297.59416
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75.0000 -118.22040 -116.71599 1.50441 1.67846 -116.79033 271.10338
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80.0000 -118.18400 -116.27601 1.90800 1.67020 -116.89789 261.01710
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85.0000 -118.38905 -116.34905 2.04000 1.72641 -116.16591 324.04784
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90.0000 -118.57185 -116.39875 2.17310 1.70270 -116.47464 298.75657
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95.0000 -117.98647 -116.11249 1.87399 1.71028 -116.37602 303.16991
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100.0000 -118.24793 -116.66440 1.58352 1.70249 -116.47743 288.35412
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105.0000 -118.41261 -116.70461 1.70801 1.68568 -116.69629 267.84300
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110.0000 -118.08385 -116.33705 1.74680 1.69205 -116.61338 275.03885
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115.0000 -117.99471 -116.28208 1.71264 1.71126 -116.36320 297.12737
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120.0000 -118.37891 -117.13227 1.24665 1.67872 -116.78702 260.31675
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125.0000 -118.32383 -116.61366 1.71017 1.67983 -116.77247 260.54767
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130.0000 -118.19301 -116.33062 1.86239 1.70106 -116.49609 283.21308
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135.0000 -118.36762 -116.29528 2.07234 1.72204 -116.22273 314.03629
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140.0000 -118.32883 -116.55127 1.77756 1.71628 -116.29775 316.21856
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145.0000 -118.05565 -115.94080 2.11485 1.71131 -116.36258 303.84368
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150.0000 -117.99169 -116.45145 1.54023 1.71502 -116.31424 303.59250
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155.0000 -118.09348 -116.57095 1.52253 1.70440 -116.45250 287.47241
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160.0000 -118.33759 -116.86761 1.46998 1.68956 -116.64579 280.38634
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165.0000 -118.48008 -116.52877 1.95131 1.69054 -116.63301 281.50722
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170.0000 -117.99838 -116.42767 1.57071 1.70997 -116.38000 297.78274
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175.0000 -117.76103 -116.19159 1.56944 1.73057 -116.11170 317.41707
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180.0000 -118.17214 -116.19133 1.98081 1.71441 -116.32210 303.17903
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185.0000 -118.23720 -116.19994 2.03727 1.69582 -116.56433 284.85284
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190.0000 -118.26870 -116.35711 1.91159 1.71555 -116.30726 298.06349
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195.0000 -118.08906 -116.11265 1.97641 1.72853 -116.13831 316.25419
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200.0000 -118.32530 -116.65761 1.66768 1.71998 -116.24965 311.57820
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205.0000 -118.23043 -116.86796 1.36248 1.67811 -116.79489 270.58921
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210.0000 -117.97732 -116.36615 1.61117 1.69249 -116.60770 286.04552
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215.0000 -118.12640 -116.08461 2.04179 1.70674 -116.42205 296.46554
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220.0000 -118.13493 -116.39525 1.73968 1.70755 -116.41150 304.78714
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225.0000 -118.22091 -116.38048 1.84044 1.70129 -116.49303 296.72194
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230.0000 -118.35900 -116.49075 1.86825 1.70595 -116.43239 297.17315
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235.0000 -118.28947 -116.21733 2.07214 1.70503 -116.44433 299.26728
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240.0000 -118.33587 -116.36150 1.97436 1.70223 -116.48077 293.91230
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245.0000 -118.64988 -117.22879 1.42109 1.69381 -116.59044 288.08478
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250.0000 -118.34736 -116.36245 1.98492 1.67866 -116.78772 270.39430
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MELTING PROCESS: loop number 2 T-loop= 310.00000000000000
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main_MD> interactions number 2 at Temperature= 310.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.89834 0.04292 1.18192
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force_rgl> df(natom) 0.36439 1.25341 -1.47509
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255.0000 -117.96887 -116.38795 1.58092 1.72487 -116.18590 305.92356
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260.0000 -118.27760 -116.44490 1.83270 1.71936 -116.25775 305.69050
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265.0000 -118.10381 -116.14371 1.96010 1.72206 -116.22250 314.30570
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270.0000 -118.32203 -116.31309 2.00894 1.72945 -116.12634 317.86086
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275.0000 -118.34335 -116.23987 2.10347 1.73064 -116.11073 328.40835
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280.0000 -118.03020 -116.19518 1.83502 1.72452 -116.19053 325.08892
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285.0000 -118.48378 -116.81245 1.67133 1.70460 -116.44989 303.51050
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290.0000 -118.29602 -116.38883 1.90718 1.69013 -116.63838 280.88401
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295.0000 -117.90160 -116.16420 1.73740 1.71037 -116.37478 297.41462
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300.0000 -118.07540 -116.00865 2.06676 1.73876 -116.00501 331.75508
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305.0000 -118.20372 -116.41925 1.78447 1.72109 -116.23521 313.68956
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310.0000 -118.13710 -116.57867 1.55843 1.72005 -116.24868 302.87674
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315.0000 -117.94809 -116.03722 1.91087 1.72285 -116.21227 308.98062
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320.0000 -118.12285 -116.26117 1.86168 1.72891 -116.13330 316.45212
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325.0000 -118.29782 -116.21602 2.08181 1.72375 -116.20056 320.84860
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330.0000 -118.37813 -116.26756 2.11056 1.71947 -116.25628 308.33387
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335.0000 -117.88356 -116.44153 1.44203 1.72095 -116.23704 314.83940
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340.0000 -118.02941 -116.27904 1.75037 1.69551 -116.56834 288.50037
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345.0000 -118.31966 -116.71535 1.60430 1.71712 -116.28684 313.92229
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350.0000 -118.32974 -116.22176 2.10798 1.69583 -116.56411 283.06937
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355.0000 -118.22091 -116.59806 1.62285 1.70585 -116.43367 291.06274
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360.0000 -118.00682 -116.38320 1.62362 1.70404 -116.45721 287.03064
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365.0000 -118.16932 -116.31471 1.85461 1.71931 -116.25829 313.58751
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|
370.0000 -118.09587 -116.10019 1.99568 1.73085 -116.10802 323.93343
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375.0000 -118.21787 -116.40092 1.81695 1.72382 -116.19963 319.39651
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380.0000 -117.78767 -115.83722 1.95044 1.72290 -116.21158 315.81643
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|
385.0000 -117.78528 -115.91937 1.86591 1.72673 -116.16175 320.60139
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|
390.0000 -118.49310 -116.31554 2.17756 1.71918 -116.26009 314.49436
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395.0000 -118.29563 -116.10983 2.18580 1.71341 -116.33523 306.14891
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400.0000 -117.76660 -115.78624 1.98036 1.75967 -115.73270 345.67709
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405.0000 -117.94460 -116.07378 1.87081 1.73545 -116.04810 322.37533
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410.0000 -117.45169 -115.70830 1.74338 1.74097 -115.97624 326.67224
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415.0000 -117.80880 -116.16677 1.64202 1.73780 -116.01756 320.25971
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|
420.0000 -118.33198 -116.44533 1.88665 1.70891 -116.39385 294.15710
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425.0000 -118.56137 -116.77921 1.78216 1.70405 -116.45710 291.80741
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|
430.0000 -118.21974 -116.16165 2.05809 1.68884 -116.65518 283.88076
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|
435.0000 -118.11650 -116.23416 1.88234 1.70677 -116.42172 296.47345
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440.0000 -118.44331 -116.75401 1.68930 1.70206 -116.48298 298.47716
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445.0000 -118.13377 -116.25514 1.87863 1.70530 -116.44078 299.12594
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450.0000 -118.49681 -116.73731 1.75950 1.71750 -116.28197 308.25950
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455.0000 -118.09206 -116.38120 1.71087 1.69365 -116.59250 285.80461
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|
460.0000 -118.10868 -116.44607 1.66261 1.72102 -116.23607 303.87544
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|
465.0000 -117.58310 -115.93368 1.64942 1.73411 -116.06556 317.27855
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470.0000 -118.09015 -116.34250 1.74765 1.71282 -116.34282 301.13157
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475.0000 -118.02251 -115.81082 2.21169 1.74607 -115.90981 337.02826
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480.0000 -117.67937 -115.69016 1.98921 1.76954 -115.60412 357.19091
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485.0000 -118.07029 -116.31587 1.75442 1.74193 -115.96373 329.75696
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490.0000 -117.88355 -115.79232 2.09123 1.72640 -116.16596 323.32211
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495.0000 -117.93957 -115.30404 2.63552 1.76779 -115.62701 358.43237
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500.0000 -117.22994 -115.03974 2.19020 1.79732 -115.24234 380.83556
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MELTING PROCESS: loop number 3 T-loop= 335.00000000000000
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main_MD> interactions number 3 at Temperature= 335.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.79824 -1.41396 0.37511
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force_rgl> df(natom) 0.16152 -1.35884 1.86975
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505.0000 -118.04661 -115.82732 2.21929 1.77208 -115.57107 353.40167
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510.0000 -117.86810 -115.71055 2.15755 1.74883 -115.87396 328.85332
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|
515.0000 -118.30218 -116.45946 1.84273 1.73306 -116.07932 329.25032
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520.0000 -118.06733 -115.88699 2.18034 1.72729 -116.15447 323.62308
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|
525.0000 -118.37822 -115.99622 2.38200 1.74667 -115.90198 341.64835
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|
530.0000 -118.15297 -115.91355 2.23942 1.75829 -115.75068 358.78558
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|
535.0000 -117.48839 -115.25066 2.23774 1.76721 -115.63455 355.90132
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|
540.0000 -118.20140 -115.76811 2.43329 1.75969 -115.73239 331.51616
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|
545.0000 -117.67737 -115.79661 1.88076 1.77088 -115.58671 359.69242
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|
550.0000 -117.64947 -115.92722 1.72226 1.75796 -115.75494 344.70460
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|
555.0000 -117.84284 -115.98225 1.86059 1.75584 -115.78266 351.43897
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|
560.0000 -117.66578 -115.38087 2.28491 1.75441 -115.80123 340.41812
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|
565.0000 -117.17906 -115.17212 2.00693 1.78739 -115.37173 360.78127
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|
570.0000 -118.26204 -116.14202 2.12002 1.74677 -115.90066 335.28300
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|
575.0000 -117.70937 -115.73956 1.96981 1.77755 -115.49982 372.38049
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|
580.0000 -118.15361 -115.78690 2.36671 1.77332 -115.55491 364.74161
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|
585.0000 -118.13327 -116.02659 2.10668 1.74633 -115.90647 334.91622
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|
590.0000 -117.80683 -115.64227 2.16457 1.74378 -115.93967 333.77293
|
|
595.0000 -118.06342 -116.22450 1.83892 1.75817 -115.75223 344.15890
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|
600.0000 -118.32328 -116.51389 1.80939 1.71719 -116.28600 313.44950
|
|
605.0000 -117.80565 -116.02638 1.77927 1.71792 -116.27646 311.26613
|
|
610.0000 -117.89455 -115.45448 2.44007 1.74489 -115.92521 342.61031
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|
615.0000 -117.95749 -115.62259 2.33489 1.75663 -115.77235 353.08225
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|
620.0000 -118.67530 -116.57681 2.09849 1.72731 -116.15416 317.57776
|
|
625.0000 -117.73918 -115.59872 2.14046 1.74619 -115.90833 339.22589
|
|
630.0000 -118.06990 -116.16232 1.90758 1.75409 -115.80540 344.74859
|
|
635.0000 -118.11439 -116.14165 1.97274 1.73498 -116.05421 320.25960
|
|
640.0000 -118.05795 -116.09259 1.96536 1.73381 -116.06954 327.75160
|
|
645.0000 -118.41255 -116.47640 1.93615 1.72534 -116.17987 317.74491
|
|
650.0000 -117.82455 -115.57537 2.24918 1.73260 -116.08529 324.46380
|
|
655.0000 -118.03771 -115.97747 2.06024 1.76257 -115.69499 341.75298
|
|
660.0000 -118.02749 -116.11330 1.91419 1.73053 -116.11226 304.84326
|
|
665.0000 -118.08510 -115.90721 2.17789 1.75444 -115.80085 329.33363
|
|
670.0000 -117.68118 -115.80143 1.87976 1.74611 -115.90936 326.64868
|
|
675.0000 -117.86844 -115.65084 2.21761 1.76002 -115.72821 330.34180
|
|
680.0000 -117.59412 -115.57976 2.01436 1.75987 -115.73010 329.03445
|
|
685.0000 -117.60049 -115.58048 2.02001 1.75866 -115.74591 343.57951
|
|
690.0000 -117.54791 -115.32591 2.22200 1.76891 -115.61235 362.37645
|
|
695.0000 -117.71254 -115.02475 2.68778 1.79367 -115.28986 389.18467
|
|
700.0000 -117.10999 -115.09481 2.01518 1.79392 -115.28670 381.95809
|
|
705.0000 -117.87733 -116.14728 1.73004 1.76800 -115.62424 358.30174
|
|
710.0000 -118.25130 -116.29447 1.95683 1.72127 -116.23284 319.59146
|
|
715.0000 -117.95507 -116.05278 1.90229 1.74005 -115.98826 333.06030
|
|
720.0000 -118.31516 -115.69453 2.62062 1.73325 -116.07676 324.17779
|
|
725.0000 -117.88554 -115.68393 2.20161 1.76215 -115.70039 359.81307
|
|
730.0000 -117.36963 -115.08974 2.27989 1.78315 -115.42694 375.61667
|
|
735.0000 -118.03725 -115.85940 2.17785 1.76211 -115.70093 358.34009
|
|
740.0000 -117.90767 -116.22241 1.68527 1.71522 -116.31162 299.47686
|
|
745.0000 -117.74432 -115.70751 2.03682 1.72331 -116.20623 310.58213
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|
750.0000 -118.06509 -116.09151 1.97358 1.74985 -115.86061 340.01078
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|
MELTING PROCESS: loop number 4 T-loop= 360.00000000000000
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|
main_MD> interactions number 4 at Temperature= 360.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.52090 2.01153 2.05290
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|
force_rgl> df(natom) 2.46264 0.31390 1.13586
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|
755.0000 -117.88139 -115.96981 1.91158 1.73102 -116.10590 322.69601
|
|
760.0000 -117.92327 -116.05475 1.86852 1.74231 -115.95884 333.35432
|
|
765.0000 -117.98328 -116.08973 1.89355 1.73481 -116.05653 318.85819
|
|
770.0000 -117.88191 -115.47023 2.41168 1.75806 -115.75372 337.98141
|
|
775.0000 -117.52166 -115.20164 2.32002 1.76731 -115.63317 358.95255
|
|
780.0000 -117.85698 -115.75745 2.09953 1.78377 -115.41890 374.57808
|
|
785.0000 -117.81390 -115.49044 2.32346 1.75581 -115.78295 345.32183
|
|
790.0000 -118.14537 -115.96962 2.17576 1.77694 -115.50785 362.28081
|
|
795.0000 -118.01397 -116.17013 1.84384 1.71976 -116.25253 301.07339
|
|
800.0000 -118.11757 -115.76698 2.35059 1.73587 -116.04265 318.74580
|
|
805.0000 -117.13178 -114.80618 2.32560 1.80452 -115.14867 388.53524
|
|
810.0000 -117.92371 -115.36838 2.55533 1.82139 -114.92894 410.40526
|
|
815.0000 -117.83138 -115.76958 2.06180 1.77425 -115.54280 363.44623
|
|
820.0000 -118.09698 -115.84093 2.25606 1.74530 -115.91981 341.21085
|
|
825.0000 -117.68748 -115.95787 1.72961 1.74994 -115.85948 338.27711
|
|
830.0000 -117.83646 -115.50094 2.33552 1.75451 -115.79993 345.45350
|
|
835.0000 -117.77446 -115.58586 2.18860 1.75547 -115.78738 340.01478
|
|
840.0000 -117.58176 -115.51483 2.06693 1.78658 -115.38228 369.03028
|
|
845.0000 -117.74210 -115.60584 2.13626 1.77731 -115.50302 360.65020
|
|
850.0000 -118.26999 -116.08875 2.18124 1.73399 -116.06720 329.94635
|
|
855.0000 -118.24440 -115.91582 2.32857 1.75222 -115.82970 349.23895
|
|
860.0000 -117.60636 -115.33079 2.27557 1.76529 -115.65946 360.72733
|
|
865.0000 -117.67615 -115.67890 1.99725 1.77373 -115.54962 356.45117
|
|
870.0000 -117.56676 -115.55999 2.00677 1.77024 -115.59509 356.92420
|
|
875.0000 -117.80919 -115.50244 2.30675 1.77021 -115.59548 357.29599
|
|
880.0000 -117.87532 -115.53311 2.34221 1.75530 -115.78967 350.92092
|
|
885.0000 -117.10771 -114.85900 2.24871 1.78925 -115.34746 387.23011
|
|
890.0000 -117.61369 -115.68627 1.92742 1.80675 -115.11957 404.11269
|
|
895.0000 -117.84385 -116.18715 1.65670 1.72778 -116.14810 315.58020
|
|
900.0000 -117.37777 -115.18662 2.19115 1.78372 -115.41950 375.01620
|
|
905.0000 -117.47359 -115.53148 1.94211 1.77449 -115.53965 364.24516
|
|
910.0000 -117.83962 -114.98803 2.85159 1.80155 -115.18735 394.39190
|
|
915.0000 -117.54092 -115.63693 1.90399 1.78584 -115.39183 380.94820
|
|
920.0000 -118.25629 -116.27073 1.98556 1.72670 -116.16206 318.17284
|
|
925.0000 -117.92218 -115.97281 1.94937 1.73907 -116.00101 324.31442
|
|
930.0000 -117.87382 -115.61586 2.25796 1.75062 -115.85052 339.45728
|
|
935.0000 -117.54325 -115.10752 2.43573 1.77754 -115.50005 365.05107
|
|
940.0000 -117.34284 -114.93805 2.40478 1.77777 -115.49694 363.13387
|
|
945.0000 -117.71916 -114.95253 2.76663 1.80900 -115.09031 399.74711
|
|
950.0000 -117.90939 -115.83931 2.07008 1.77447 -115.53995 360.12034
|
|
955.0000 -117.80019 -115.34635 2.45384 1.77581 -115.52257 361.54470
|
|
960.0000 -118.11502 -115.45729 2.65772 1.78188 -115.44347 370.47378
|
|
965.0000 -117.38041 -114.99156 2.38885 1.79897 -115.22090 390.06871
|
|
970.0000 -117.58578 -115.21591 2.36987 1.82726 -114.85247 411.43361
|
|
975.0000 -117.51834 -115.15217 2.36617 1.79593 -115.26043 379.43088
|
|
980.0000 -117.80619 -115.59350 2.21269 1.82316 -114.90589 413.54943
|
|
985.0000 -117.79929 -115.69260 2.10669 1.74772 -115.88836 332.15785
|
|
990.0000 -117.75786 -115.76257 1.99528 1.76302 -115.68915 351.54833
|
|
995.0000 -117.62808 -114.89997 2.72812 1.80748 -115.11011 400.37558
|
|
1000.0000 -117.39817 -115.14125 2.25692 1.81431 -115.02116 395.01939
|
|
MELTING PROCESS: loop number 5 T-loop= 385.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 385.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.02344 -1.46655 0.48828
|
|
force_rgl> df(natom) 0.91192 -2.02950 0.95961
|
|
1005.0000 -117.98156 -116.11153 1.87003 1.76334 -115.68493 346.74876
|
|
1010.0000 -118.04461 -115.51496 2.52965 1.76085 -115.71735 350.55614
|
|
1015.0000 -117.53745 -114.95453 2.58292 1.78861 -115.35581 377.55183
|
|
1020.0000 -117.42949 -114.84000 2.58949 1.81165 -115.05569 400.33234
|
|
1025.0000 -117.43148 -115.65486 1.77663 1.79289 -115.30001 378.73227
|
|
1030.0000 -117.34894 -115.09022 2.25872 1.79947 -115.21442 385.25029
|
|
1035.0000 -117.64954 -115.25550 2.39404 1.80186 -115.18328 378.77351
|
|
1040.0000 -117.58537 -114.64681 2.93855 1.79990 -115.20872 379.74106
|
|
1045.0000 -117.39001 -115.02405 2.36596 1.82556 -114.87457 413.30552
|
|
1050.0000 -117.22706 -114.70492 2.52214 1.81502 -115.01189 403.52609
|
|
1055.0000 -117.60405 -115.35924 2.24481 1.81079 -115.06692 402.28287
|
|
1060.0000 -117.33428 -114.98452 2.34975 1.81759 -114.97839 393.87014
|
|
1065.0000 -117.26100 -114.98345 2.27755 1.81495 -115.01277 396.46567
|
|
1070.0000 -117.30896 -114.54947 2.75949 1.83303 -114.77724 415.22435
|
|
1075.0000 -117.37548 -115.10799 2.26749 1.84129 -114.66970 419.96768
|
|
1080.0000 -117.39386 -114.98783 2.40602 1.83901 -114.69943 420.48030
|
|
1085.0000 -117.32709 -115.05816 2.26894 1.82012 -114.94543 397.59752
|
|
1090.0000 -117.43939 -115.21030 2.22909 1.81055 -115.07007 386.54511
|
|
1095.0000 -117.25713 -114.72704 2.53008 1.79859 -115.22580 383.16625
|
|
1100.0000 -117.71925 -114.89904 2.82022 1.82503 -114.88144 409.64921
|
|
1105.0000 -117.35541 -115.35046 2.00495 1.78681 -115.37927 373.89530
|
|
1110.0000 -118.00885 -115.50384 2.50500 1.77906 -115.48019 369.79926
|
|
1115.0000 -117.39146 -114.83048 2.56098 1.80162 -115.18637 386.40971
|
|
1120.0000 -117.24263 -114.54922 2.69341 1.83241 -114.78542 417.24579
|
|
1125.0000 -117.08410 -114.41781 2.66629 1.84764 -114.58700 423.99635
|
|
1130.0000 -117.30724 -114.99433 2.31292 1.83276 -114.78083 408.47072
|
|
1135.0000 -117.26489 -114.88886 2.37603 1.81033 -115.07300 392.33651
|
|
1140.0000 -117.60574 -115.12507 2.48067 1.79410 -115.28426 373.54634
|
|
1145.0000 -117.25814 -114.39575 2.86239 1.83309 -114.77655 421.47638
|
|
1150.0000 -117.33284 -115.02572 2.30712 1.81817 -114.97083 410.51002
|
|
1155.0000 -117.61481 -114.99602 2.61879 1.82988 -114.81834 417.16862
|
|
1160.0000 -117.50559 -115.39516 2.11043 1.79663 -115.25137 384.97825
|
|
1165.0000 -117.38504 -115.06664 2.31840 1.79635 -115.25506 387.19780
|
|
1170.0000 -117.18816 -114.66972 2.51844 1.87066 -114.28725 456.91042
|
|
1175.0000 -117.59418 -114.96267 2.63151 1.79930 -115.21659 385.81313
|
|
1180.0000 -117.73437 -115.43269 2.30168 1.78298 -115.42910 367.29942
|
|
1185.0000 -117.46202 -115.27988 2.18214 1.78367 -115.42014 368.36183
|
|
1190.0000 -117.61957 -115.28527 2.33430 1.78285 -115.43088 370.24687
|
|
1195.0000 -117.06280 -115.02937 2.03343 1.80463 -115.14719 373.17254
|
|
1200.0000 -117.60221 -115.10376 2.49845 1.80541 -115.13697 381.43682
|
|
1205.0000 -117.88188 -115.67652 2.20536 1.79701 -115.24641 386.12022
|
|
1210.0000 -117.22824 -115.24481 1.98343 1.79551 -115.26598 382.51033
|
|
1215.0000 -117.03727 -114.38310 2.65417 1.84423 -114.63149 425.76021
|
|
1220.0000 -117.16064 -115.08356 2.07708 1.84530 -114.61750 426.21380
|
|
1225.0000 -117.46749 -114.73024 2.73724 1.80675 -115.11961 391.49953
|
|
1230.0000 -117.21396 -115.04011 2.17385 1.85052 -114.54958 422.90841
|
|
1235.0000 -117.45959 -114.49144 2.96815 1.83243 -114.78517 388.01326
|
|
1240.0000 -117.19849 -115.04883 2.14966 1.84299 -114.64759 396.79001
|
|
1245.0000 -117.12465 -114.47083 2.65382 1.83619 -114.73611 385.84650
|
|
1250.0000 -117.43563 -115.06045 2.37518 1.83713 -114.72389 406.11611
|
|
MELTING PROCESS: loop number 6 T-loop= 410.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 410.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.10669 5.90689 1.97002
|
|
force_rgl> df(natom) -1.91373 0.85251 1.91165
|
|
1255.0000 -117.37150 -114.85292 2.51857 1.82333 -114.90359 392.76490
|
|
1260.0000 -117.17022 -114.83611 2.33411 1.81696 -114.98661 394.97025
|
|
1265.0000 -117.40528 -114.67307 2.73220 1.84633 -114.60415 409.00247
|
|
1270.0000 -117.08899 -114.92473 2.16426 1.83674 -114.72892 426.84311
|
|
1275.0000 -117.40876 -114.68423 2.72454 1.81466 -115.01658 401.68771
|
|
1280.0000 -117.42856 -114.93101 2.49755 1.82294 -114.90871 409.79508
|
|
1285.0000 -117.34744 -115.21112 2.13632 1.80872 -115.09392 401.84220
|
|
1290.0000 -117.55283 -115.26320 2.28963 1.78950 -115.34420 376.26621
|
|
1295.0000 -117.44752 -114.81781 2.62970 1.81177 -115.05417 397.94376
|
|
1300.0000 -117.34325 -114.31639 3.02686 1.83967 -114.69081 419.13391
|
|
1305.0000 -117.24538 -114.57095 2.67443 1.85957 -114.43163 447.43533
|
|
1310.0000 -117.63367 -115.16830 2.46537 1.83066 -114.80823 417.82582
|
|
1315.0000 -116.40896 -114.38473 2.02423 1.82666 -114.86026 410.30250
|
|
1320.0000 -117.06269 -114.93329 2.12940 1.82369 -114.89900 414.39862
|
|
1325.0000 -117.26259 -114.65440 2.60819 1.82101 -114.93389 409.32671
|
|
1330.0000 -117.63622 -115.53651 2.09971 1.79141 -115.31930 372.38462
|
|
1335.0000 -117.30613 -115.03657 2.26956 1.79568 -115.26372 379.59358
|
|
1340.0000 -117.84722 -115.21206 2.63516 1.80822 -115.10048 402.50449
|
|
1345.0000 -117.00826 -114.83295 2.17531 1.80194 -115.18224 390.70795
|
|
1350.0000 -117.16069 -114.46989 2.69080 1.82524 -114.87877 413.72979
|
|
1355.0000 -117.63814 -115.07181 2.56633 1.83704 -114.72502 420.78284
|
|
1360.0000 -117.13272 -114.51357 2.61915 1.83923 -114.69651 415.79066
|
|
1365.0000 -117.45701 -114.49335 2.96366 1.83629 -114.73489 415.33570
|
|
1370.0000 -117.83913 -115.18761 2.65152 1.84422 -114.63153 405.14173
|
|
1375.0000 -117.38113 -114.99177 2.38936 1.80583 -115.13159 379.15853
|
|
1380.0000 -116.99902 -114.58750 2.41152 1.82986 -114.81865 405.40550
|
|
1385.0000 -117.33386 -115.01368 2.32018 1.82695 -114.85654 394.21035
|
|
1390.0000 -117.98549 -115.41481 2.57068 1.81786 -114.97491 401.35349
|
|
1395.0000 -117.43869 -114.56706 2.87163 1.83826 -114.70919 421.11190
|
|
1400.0000 -117.01629 -114.66370 2.35259 1.85191 -114.53144 440.27857
|
|
1405.0000 -117.72434 -115.08322 2.64112 1.83327 -114.77412 419.58654
|
|
1410.0000 -117.40217 -114.88134 2.52082 1.81418 -115.02278 411.29999
|
|
1415.0000 -117.48277 -114.41419 3.06858 1.87505 -114.23006 444.04056
|
|
1420.0000 -117.20531 -114.54076 2.66455 1.86132 -114.40892 421.69648
|
|
1425.0000 -117.53278 -115.60567 1.92711 1.81566 -115.00357 381.27984
|
|
1430.0000 -117.63066 -115.78797 1.84270 1.75084 -115.84776 308.18101
|
|
1435.0000 -117.28833 -114.53205 2.75628 1.82301 -114.90777 394.70135
|
|
1440.0000 -117.13206 -114.34392 2.78814 1.85839 -114.44706 444.51196
|
|
1445.0000 -117.21601 -114.76168 2.45433 1.84067 -114.67785 429.39764
|
|
1450.0000 -117.44347 -115.29511 2.14836 1.79695 -115.24720 383.74951
|
|
1455.0000 -117.53258 -115.08810 2.44448 1.79035 -115.33319 384.75934
|
|
1460.0000 -116.95423 -114.01746 2.93677 1.83452 -114.75796 421.26467
|
|
1465.0000 -117.15332 -114.53543 2.61789 1.86568 -114.35207 449.76321
|
|
1470.0000 -117.53471 -115.19031 2.34440 1.84766 -114.58676 437.72661
|
|
1475.0000 -116.74090 -114.43506 2.30583 1.81976 -114.95017 400.98851
|
|
1480.0000 -117.07156 -114.72049 2.35106 1.84509 -114.62027 420.86533
|
|
1485.0000 -118.08400 -115.38439 2.69961 1.80676 -115.11938 403.40002
|
|
1490.0000 -118.14960 -115.91429 2.23531 1.76914 -115.60945 364.77246
|
|
1495.0000 -117.55972 -115.17153 2.38819 1.77396 -115.54661 365.82958
|
|
1500.0000 -117.22881 -114.84749 2.38132 1.82066 -114.93835 404.13282
|
|
MELTING PROCESS: loop number 7 T-loop= 435.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 435.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.35679 4.13067 1.44955
|
|
force_rgl> df(natom) -0.07760 -1.08063 -0.25237
|
|
1505.0000 -117.31370 -114.24927 3.06443 1.85862 -114.44399 421.91573
|
|
1510.0000 -117.18476 -114.56662 2.61814 1.86195 -114.40072 446.00676
|
|
1515.0000 -117.27164 -114.65145 2.62019 1.83717 -114.72335 426.57770
|
|
1520.0000 -117.43576 -114.99024 2.44552 1.84213 -114.65874 435.03415
|
|
1525.0000 -116.91987 -114.23866 2.68121 1.85080 -114.54581 426.72298
|
|
1530.0000 -117.52547 -114.65658 2.86889 1.86396 -114.37445 441.41125
|
|
1535.0000 -117.36280 -114.80739 2.55541 1.85055 -114.54908 426.85792
|
|
1540.0000 -117.29377 -114.75294 2.54083 1.83716 -114.72357 423.41020
|
|
1545.0000 -117.80058 -115.31309 2.48749 1.82258 -114.91342 400.75776
|
|
1550.0000 -117.06688 -115.19619 1.87069 1.79951 -115.21380 382.91062
|
|
1555.0000 -117.17423 -114.73115 2.44308 1.79999 -115.20758 386.52810
|
|
1560.0000 -117.19196 -114.54239 2.64957 1.83000 -114.81682 409.91933
|
|
1565.0000 -116.40058 -113.59532 2.80526 1.87194 -114.27050 441.91668
|
|
1570.0000 -116.84566 -114.16349 2.68217 1.88466 -114.10485 454.28061
|
|
1575.0000 -117.21979 -114.20884 3.01095 1.87381 -114.24614 443.69019
|
|
1580.0000 -117.29571 -115.05016 2.24555 1.84673 -114.59882 427.66655
|
|
1585.0000 -118.09551 -116.01261 2.08290 1.77177 -115.57516 352.35908
|
|
1590.0000 -117.93152 -115.37501 2.55651 1.78031 -115.46387 370.44733
|
|
1595.0000 -117.86882 -115.50763 2.36119 1.77973 -115.47147 361.61056
|
|
1600.0000 -117.88691 -115.74470 2.14220 1.78340 -115.42366 373.42369
|
|
1605.0000 -117.44111 -114.82420 2.61691 1.77288 -115.56073 360.77923
|
|
1610.0000 -117.24239 -114.92314 2.31926 1.81122 -115.06140 395.31862
|
|
1615.0000 -117.72638 -115.32211 2.40427 1.82232 -114.91676 405.21901
|
|
1620.0000 -118.07039 -115.63346 2.43693 1.79624 -115.25645 386.96397
|
|
1625.0000 -117.33459 -114.93901 2.39558 1.79609 -115.25834 383.27440
|
|
1630.0000 -117.68061 -115.36769 2.31292 1.79491 -115.27381 386.84886
|
|
1635.0000 -117.64101 -115.25623 2.38478 1.78470 -115.40675 379.53189
|
|
1640.0000 -117.13498 -115.12657 2.00842 1.81939 -114.95493 411.00286
|
|
1645.0000 -116.55236 -114.09334 2.45902 1.84470 -114.62525 401.54811
|
|
1650.0000 -116.67347 -114.51217 2.16129 1.84516 -114.61927 389.33888
|
|
1655.0000 -116.80380 -114.47648 2.32732 1.86407 -114.37303 399.75734
|
|
1660.0000 -117.03966 -114.58311 2.45655 1.87578 -114.22057 416.22556
|
|
1665.0000 -116.28367 -114.11695 2.16673 1.90007 -113.90422 442.44021
|
|
1670.0000 -116.57058 -113.34489 3.22569 1.90676 -113.81702 448.37523
|
|
1675.0000 -116.68135 -114.09522 2.58613 1.88670 -114.07831 435.53897
|
|
1680.0000 -116.30240 -113.37381 2.92859 1.94759 -113.28526 491.60227
|
|
1685.0000 -116.32481 -113.48435 2.84046 1.95103 -113.24056 480.14035
|
|
1690.0000 -117.11369 -114.87461 2.23909 1.87413 -114.24201 454.20742
|
|
1695.0000 -117.38437 -115.34798 2.03639 1.83809 -114.71146 418.37714
|
|
1700.0000 -116.92950 -114.68780 2.24170 1.83760 -114.71773 416.32242
|
|
1705.0000 -116.89939 -114.66575 2.23364 1.85181 -114.53269 438.69079
|
|
1710.0000 -117.24693 -114.71744 2.52949 1.82157 -114.92660 405.47930
|
|
1715.0000 -117.25263 -114.51797 2.73466 1.83845 -114.70666 415.67991
|
|
1720.0000 -117.38999 -114.84881 2.54117 1.82475 -114.88508 394.37246
|
|
1725.0000 -117.53690 -114.90044 2.63646 1.81268 -115.04234 399.61191
|
|
1730.0000 -117.18185 -114.60412 2.57774 1.85216 -114.52815 428.35499
|
|
1735.0000 -117.07660 -114.47622 2.60039 1.83240 -114.78554 419.89483
|
|
1740.0000 -116.36064 -113.79764 2.56301 1.87341 -114.25141 458.38595
|
|
1745.0000 -117.20817 -114.13907 3.06910 1.90005 -113.90450 471.66786
|
|
1750.0000 -116.71810 -114.01656 2.70155 1.92202 -113.61827 482.07592
|
|
MELTING PROCESS: loop number 8 T-loop= 460.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 460.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.92991 2.50311 -2.24415
|
|
force_rgl> df(natom) 0.71199 0.27447 -0.05905
|
|
1755.0000 -117.12610 -114.02284 3.10326 1.89354 -113.98927 421.05587
|
|
1760.0000 -116.88565 -113.98505 2.90061 1.88700 -114.07440 426.29235
|
|
1765.0000 -116.27992 -113.25499 3.02493 1.91393 -113.72373 443.06061
|
|
1770.0000 -115.70558 -112.92077 2.78481 1.95806 -113.14901 483.58133
|
|
1775.0000 -116.36442 -113.25369 3.11073 1.97637 -112.91051 509.16302
|
|
1780.0000 -116.48830 -113.42087 3.06743 1.93559 -113.44154 479.26872
|
|
1785.0000 -116.55954 -113.59248 2.96706 1.93297 -113.47569 454.05587
|
|
1790.0000 -116.49942 -114.24316 2.25625 1.91531 -113.70573 445.72945
|
|
1795.0000 -116.21720 -113.85312 2.36407 1.90194 -113.87981 430.64869
|
|
1800.0000 -116.54766 -113.31696 3.23070 1.90974 -113.77829 455.43164
|
|
1805.0000 -116.14149 -113.12140 3.02009 1.92451 -113.58590 498.61813
|
|
1810.0000 -116.11729 -113.52837 2.58892 1.96187 -113.09936 495.26068
|
|
1815.0000 -116.48420 -113.74496 2.73923 1.93454 -113.45529 471.84611
|
|
1820.0000 -116.36800 -113.07520 3.29280 1.91743 -113.67805 451.53526
|
|
1825.0000 -116.80047 -113.79129 3.00919 1.90855 -113.79371 459.17399
|
|
1830.0000 -116.17284 -113.97609 2.19675 1.90316 -113.86399 429.28731
|
|
1835.0000 -116.35199 -113.10545 3.24655 1.92872 -113.53102 447.87590
|
|
1840.0000 -116.06468 -113.21466 2.85002 1.94621 -113.30327 465.88217
|
|
1845.0000 -115.61093 -113.06603 2.54490 1.93677 -113.42622 470.88258
|
|
1850.0000 -115.97194 -113.13440 2.83754 1.95742 -113.15727 486.24974
|
|
1855.0000 -116.12844 -112.73845 3.39000 1.97356 -112.94711 504.39629
|
|
1860.0000 -116.07787 -113.18362 2.89425 1.98254 -112.83012 527.99099
|
|
1865.0000 -116.81873 -113.24795 3.57078 1.97196 -112.96797 515.54930
|
|
1870.0000 -117.33750 -113.59987 3.73763 1.91957 -113.65018 478.27407
|
|
1875.0000 -116.16539 -113.84256 2.32283 1.90665 -113.81852 478.96066
|
|
1880.0000 -117.16109 -114.16006 3.00104 1.88529 -114.09669 461.76915
|
|
1885.0000 -117.41152 -114.90051 2.51101 1.84781 -114.58475 433.31393
|
|
1890.0000 -117.43417 -114.33291 3.10126 1.86744 -114.32916 441.99422
|
|
1895.0000 -117.08903 -114.76912 2.31991 1.85381 -114.50662 430.44354
|
|
1900.0000 -116.95534 -114.19401 2.76133 1.86683 -114.33708 446.89842
|
|
1905.0000 -117.33650 -114.98163 2.35486 1.85253 -114.52328 426.97760
|
|
1910.0000 -116.76168 -114.36565 2.39603 1.83112 -114.80212 403.06289
|
|
1915.0000 -116.32854 -112.98098 3.34755 1.89259 -114.00160 477.40701
|
|
1920.0000 -116.09785 -112.96344 3.13442 1.97573 -112.91888 531.32243
|
|
1925.0000 -116.19239 -113.50431 2.68808 1.95354 -113.20784 497.15712
|
|
1930.0000 -115.82730 -112.62151 3.20580 1.93118 -113.49898 478.77821
|
|
1935.0000 -116.58781 -114.10122 2.48659 1.92517 -113.57736 484.71820
|
|
1940.0000 -117.17183 -114.49860 2.67323 1.88448 -114.10730 478.90578
|
|
1945.0000 -117.18099 -113.93845 3.24254 1.87534 -114.22625 459.84709
|
|
1950.0000 -116.50468 -113.51159 2.99309 1.92168 -113.62278 481.24735
|
|
1955.0000 -116.83339 -114.02678 2.80661 1.91330 -113.73195 503.78163
|
|
1960.0000 -117.22414 -114.74525 2.47889 1.86370 -114.37784 459.02691
|
|
1965.0000 -117.16677 -113.65179 3.51498 1.89345 -113.99044 469.62958
|
|
1970.0000 -116.32968 -113.58995 2.73974 1.91937 -113.65289 471.91131
|
|
1975.0000 -116.34591 -113.48765 2.85826 1.93541 -113.44389 474.53012
|
|
1980.0000 -116.02367 -112.94492 3.07875 1.94207 -113.35715 466.25266
|
|
1985.0000 -116.63396 -113.56849 3.06547 1.95400 -113.20178 467.23274
|
|
1990.0000 -116.33694 -114.03322 2.30372 1.93225 -113.48513 457.17656
|
|
1995.0000 -116.26671 -113.74704 2.51967 1.90810 -113.79957 451.64416
|
|
2000.0000 -116.30681 -113.80450 2.50231 1.92695 -113.55406 448.78611
|
|
MELTING PROCESS: loop number 9 T-loop= 485.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 485.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.78603 1.48294 0.15612
|
|
force_rgl> df(natom) -5.90664 -0.47257 -3.36914
|
|
2005.0000 -116.66316 -113.45200 3.21116 1.90969 -113.77885 410.37737
|
|
2010.0000 -116.24968 -112.92685 3.32283 1.93845 -113.40440 460.39456
|
|
2015.0000 -116.04197 -112.80133 3.24064 1.97541 -112.92297 492.03998
|
|
2020.0000 -116.53434 -114.14371 2.39063 1.95606 -113.17502 491.43997
|
|
2025.0000 -116.84543 -113.67044 3.17499 1.90076 -113.89518 464.62305
|
|
2030.0000 -116.74795 -113.89358 2.85437 1.89604 -113.95667 469.18496
|
|
2035.0000 -116.80317 -113.72405 3.07912 1.88292 -114.12754 450.10053
|
|
2040.0000 -117.20920 -114.07449 3.13471 1.89284 -113.99836 469.61884
|
|
2045.0000 -116.74412 -113.55424 3.18988 1.93340 -113.47014 502.44186
|
|
2050.0000 -116.52335 -113.69827 2.82508 1.90326 -113.86259 463.33605
|
|
2055.0000 -116.55600 -113.75411 2.80189 1.91569 -113.70077 486.65761
|
|
2060.0000 -116.70088 -113.91392 2.78696 1.88193 -114.14038 448.23496
|
|
2065.0000 -117.28357 -114.84171 2.44186 1.87717 -114.20241 460.15533
|
|
2070.0000 -116.38295 -113.64065 2.74230 1.86458 -114.36641 409.32772
|
|
2075.0000 -116.58975 -113.71399 2.87576 1.91495 -113.71045 479.40811
|
|
2080.0000 -116.68126 -113.17941 3.50186 1.92225 -113.61537 494.09201
|
|
2085.0000 -115.47122 -113.09312 2.37810 1.94930 -113.26303 517.91493
|
|
2090.0000 -116.35815 -113.42118 2.93697 1.91958 -113.65017 492.99345
|
|
2095.0000 -117.02679 -114.64315 2.38364 1.90347 -113.85997 441.10317
|
|
2100.0000 -116.95669 -113.55226 3.40443 1.87876 -114.18169 437.01306
|
|
2105.0000 -116.52377 -113.20365 3.32012 1.95309 -113.21369 519.77076
|
|
2110.0000 -116.49070 -113.52113 2.96957 1.94491 -113.32025 491.29379
|
|
2115.0000 -115.99978 -112.86716 3.13262 1.96898 -113.00674 502.93763
|
|
2120.0000 -115.99213 -112.56255 3.42958 1.99881 -112.61821 535.92244
|
|
2125.0000 -116.04571 -113.52558 2.52012 1.97235 -112.96290 491.15874
|
|
2130.0000 -116.18031 -113.23619 2.94413 1.92521 -113.57674 478.94795
|
|
2135.0000 -116.30715 -112.84733 3.45981 1.98645 -112.77917 508.07789
|
|
2140.0000 -115.57957 -112.47682 3.10275 1.94968 -113.25813 504.81896
|
|
2145.0000 -116.34521 -113.32058 3.02463 1.96857 -113.01208 499.22709
|
|
2150.0000 -116.30722 -113.60859 2.69863 1.91452 -113.71605 459.33992
|
|
2155.0000 -115.98435 -112.73435 3.25000 1.93731 -113.41914 477.27295
|
|
2160.0000 -116.53910 -112.92905 3.61005 1.97520 -112.92573 492.55995
|
|
2165.0000 -116.67242 -113.74525 2.92717 1.97733 -112.89794 487.91801
|
|
2170.0000 -115.54156 -113.07130 2.47026 1.93684 -113.42526 473.21604
|
|
2175.0000 -116.57058 -113.11226 3.45832 1.95225 -113.22466 523.14726
|
|
2180.0000 -116.80865 -113.54594 3.26271 1.94051 -113.37746 517.17292
|
|
2185.0000 -116.61836 -113.67720 2.94116 1.89991 -113.90626 484.64067
|
|
2190.0000 -116.26319 -113.70218 2.56101 1.89881 -113.92058 475.14673
|
|
2195.0000 -116.86404 -114.31506 2.54898 1.89452 -113.97649 474.75253
|
|
2200.0000 -116.71733 -113.64033 3.07700 1.87971 -114.16933 453.06182
|
|
2205.0000 -116.48361 -113.63113 2.85248 1.92960 -113.51958 482.91205
|
|
2210.0000 -116.42573 -113.55021 2.87553 1.92588 -113.56807 471.50606
|
|
2215.0000 -116.01193 -113.21133 2.80060 1.92271 -113.60932 442.38341
|
|
2220.0000 -115.96319 -112.47553 3.48765 1.98598 -112.78535 530.12858
|
|
2225.0000 -116.15960 -113.61281 2.54679 1.97683 -112.90451 531.17102
|
|
2230.0000 -117.06431 -114.12150 2.94281 1.88513 -114.09882 460.69786
|
|
2235.0000 -116.22017 -112.95654 3.26363 1.89099 -114.02247 462.92261
|
|
2240.0000 -116.07111 -112.97059 3.10052 1.97480 -112.93097 531.56262
|
|
2245.0000 -116.80922 -113.83043 2.97879 1.93358 -113.46783 506.60357
|
|
2250.0000 -116.64894 -113.35051 3.29843 1.91831 -113.66662 517.10159
|
|
MELTING PROCESS: loop number 10 T-loop= 510.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 510.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.59650 -0.85747 -3.93705
|
|
force_rgl> df(natom) 0.33214 -2.13057 0.41460
|
|
2255.0000 -116.33717 -114.12887 2.20830 1.92189 -113.62004 497.19977
|
|
2260.0000 -116.56136 -113.57641 2.98495 1.92685 -113.55538 507.06881
|
|
2265.0000 -117.20995 -114.24055 2.96940 1.91489 -113.71122 503.23237
|
|
2270.0000 -116.91128 -113.87703 3.03425 1.89460 -113.97546 475.59830
|
|
2275.0000 -115.72656 -112.65541 3.07114 1.92795 -113.54104 480.01638
|
|
2280.0000 -116.01499 -112.66233 3.35267 2.00215 -112.57471 567.82358
|
|
2285.0000 -116.35613 -113.08357 3.27257 2.00730 -112.50773 537.52162
|
|
2290.0000 -115.79189 -112.74833 3.04356 2.00033 -112.59849 532.29191
|
|
2295.0000 -115.02545 -112.26206 2.76339 2.01484 -112.40950 535.40494
|
|
2300.0000 -115.92552 -112.79857 3.12695 1.99246 -112.70090 490.47878
|
|
2305.0000 -115.58662 -111.98765 3.59897 2.02866 -112.22949 551.15564
|
|
2310.0000 -114.78240 -111.65111 3.13129 2.03404 -112.15947 565.41896
|
|
2315.0000 -115.37758 -111.98661 3.39097 2.06224 -111.79221 565.29755
|
|
2320.0000 -115.79758 -112.65335 3.14423 2.02766 -112.24254 544.28101
|
|
2325.0000 -116.05672 -112.94706 3.10966 1.97288 -112.95595 495.73241
|
|
2330.0000 -116.15038 -113.06151 3.08888 1.94821 -113.27723 467.31264
|
|
2335.0000 -115.96573 -113.53077 2.43497 1.93847 -113.40413 472.03600
|
|
2340.0000 -116.37008 -113.71699 2.65309 1.89905 -113.91747 431.69090
|
|
2345.0000 -116.86747 -113.89146 2.97602 1.89444 -113.97751 423.81318
|
|
2350.0000 -115.87735 -112.70146 3.17588 1.95196 -113.22839 483.99200
|
|
2355.0000 -116.38020 -113.31779 3.06242 1.99305 -112.69321 490.02286
|
|
2360.0000 -116.02544 -113.11471 2.91074 1.95033 -113.24961 460.22473
|
|
2365.0000 -116.01442 -112.28954 3.72488 1.99879 -112.61850 530.47007
|
|
2370.0000 -115.27698 -112.13265 3.14433 2.06348 -111.77601 583.81248
|
|
2375.0000 -115.82510 -112.46033 3.36477 2.02891 -112.22629 527.14085
|
|
2380.0000 -116.28830 -112.80840 3.47991 1.99446 -112.67495 527.94921
|
|
2385.0000 -116.43628 -113.60882 2.82746 1.96335 -113.08005 522.65405
|
|
2390.0000 -115.51218 -112.85540 2.65678 1.95171 -113.23164 480.85285
|
|
2395.0000 -115.93047 -112.86653 3.06395 1.97056 -112.98620 530.23352
|
|
2400.0000 -116.21394 -112.73824 3.47569 1.98324 -112.82107 554.94907
|
|
2405.0000 -115.91760 -111.95215 3.96545 2.03655 -112.12675 567.08401
|
|
2410.0000 -115.40174 -112.01672 3.38502 2.04940 -111.95943 576.96254
|
|
2415.0000 -115.78923 -112.57245 3.21678 2.01875 -112.35851 532.64354
|
|
2420.0000 -116.03780 -112.68383 3.35398 2.01139 -112.45440 517.85519
|
|
2425.0000 -115.55157 -112.42148 3.13009 2.00343 -112.55810 531.54104
|
|
2430.0000 -115.65340 -112.86538 2.78802 2.01839 -112.36324 523.24474
|
|
2435.0000 -115.72141 -112.51888 3.20252 2.01715 -112.37938 539.53721
|
|
2440.0000 -115.24302 -112.17404 3.06898 2.01385 -112.42235 498.92864
|
|
2445.0000 -114.78500 -112.07437 2.71063 2.03235 -112.18143 536.90922
|
|
2450.0000 -115.68057 -112.51338 3.16719 2.02179 -112.31895 529.06734
|
|
2455.0000 -115.42911 -112.05915 3.36996 2.03596 -112.13446 521.49136
|
|
2460.0000 -115.42048 -112.32110 3.09937 2.03745 -112.11502 534.21129
|
|
2465.0000 -115.53662 -111.97698 3.55964 2.03956 -112.08758 547.28884
|
|
2470.0000 -115.60708 -112.60168 3.00540 2.01560 -112.39952 524.39263
|
|
2475.0000 -116.00848 -112.43701 3.57148 2.01452 -112.41365 527.27993
|
|
2480.0000 -115.66450 -112.30334 3.36115 2.00662 -112.51660 519.50079
|
|
2485.0000 -116.05242 -112.53798 3.51444 1.99561 -112.65999 553.20735
|
|
2490.0000 -116.08837 -112.98969 3.09868 1.97325 -112.95117 517.85263
|
|
2495.0000 -116.01725 -113.00965 3.00760 1.95877 -113.13965 496.09155
|
|
2500.0000 -116.26977 -113.01432 3.25544 1.95966 -113.12812 508.55023
|
|
MELTING PROCESS: loop number 11 T-loop= 535.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 535.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.28976 -0.32589 0.17621
|
|
force_rgl> df(natom) -0.64583 1.94083 0.39968
|
|
2505.0000 -115.57991 -112.80191 2.77800 1.98189 -112.83857 498.94635
|
|
2510.0000 -115.17134 -111.40131 3.77003 2.03423 -112.15698 546.65762
|
|
2515.0000 -115.40142 -112.25942 3.14200 2.05570 -111.87734 552.00662
|
|
2520.0000 -115.77210 -112.37345 3.39865 2.00476 -112.54070 519.27973
|
|
2525.0000 -116.09208 -112.69676 3.39532 1.99831 -112.62481 508.86297
|
|
2530.0000 -115.78216 -112.45459 3.32757 1.97691 -112.90348 486.85086
|
|
2535.0000 -115.47009 -112.39558 3.07452 2.00109 -112.58851 493.51484
|
|
2540.0000 -116.23958 -113.03944 3.20014 2.00399 -112.55073 514.75527
|
|
2545.0000 -115.22789 -112.05791 3.16997 2.00831 -112.49447 525.20563
|
|
2550.0000 -114.91790 -111.78658 3.13132 2.05783 -111.84961 552.41537
|
|
2555.0000 -115.62253 -111.77635 3.84619 2.04757 -111.98324 554.14630
|
|
2560.0000 -116.29653 -113.06404 3.23249 2.01890 -112.35659 546.16784
|
|
2565.0000 -116.19827 -113.04556 3.15271 1.96854 -113.01252 505.85140
|
|
2570.0000 -116.03116 -112.82304 3.20812 1.99374 -112.68434 532.83893
|
|
2575.0000 -115.95650 -113.16727 2.78923 1.98116 -112.84807 525.41609
|
|
2580.0000 -115.63652 -111.87943 3.75709 2.01571 -112.39810 547.39282
|
|
2585.0000 -114.96136 -111.61069 3.35068 2.04262 -112.04769 555.34790
|
|
2590.0000 -115.93949 -113.11190 2.82759 2.04327 -112.03926 552.49387
|
|
2595.0000 -116.06246 -112.89813 3.16434 1.97991 -112.86439 500.94210
|
|
2600.0000 -115.89169 -112.20823 3.68345 2.00443 -112.54502 552.97991
|
|
2605.0000 -115.60427 -112.45034 3.15393 2.02475 -112.28044 550.91204
|
|
2610.0000 -115.42823 -112.10817 3.32006 2.02396 -112.29077 541.79796
|
|
2615.0000 -116.04184 -112.44991 3.59194 2.03168 -112.19018 564.27867
|
|
2620.0000 -116.37734 -113.50844 2.86890 1.95944 -113.13100 482.17697
|
|
2625.0000 -115.67612 -112.24295 3.43317 1.97918 -112.87392 491.22892
|
|
2630.0000 -115.78218 -111.87882 3.90336 2.04556 -112.00937 564.05759
|
|
2635.0000 -116.25032 -112.88176 3.36856 2.03161 -112.19110 555.54581
|
|
2640.0000 -115.31783 -112.41597 2.90186 1.97817 -112.88707 500.74893
|
|
2645.0000 -114.80706 -111.49492 3.31214 2.06449 -111.76284 577.15747
|
|
2650.0000 -115.42726 -112.46263 2.96463 2.04271 -112.04653 536.15066
|
|
2655.0000 -115.44231 -112.40461 3.03770 1.99993 -112.60371 515.95914
|
|
2660.0000 -115.09427 -112.55940 2.53487 2.02335 -112.29866 527.79713
|
|
2665.0000 -115.95781 -112.92727 3.03054 1.97044 -112.98770 484.69072
|
|
2670.0000 -115.40118 -111.61727 3.78391 2.00411 -112.54925 537.67877
|
|
2675.0000 -114.32746 -111.75967 2.56779 2.07368 -111.64313 589.66867
|
|
2680.0000 -115.20811 -112.01529 3.19281 2.05057 -111.94411 561.85090
|
|
2685.0000 -116.46770 -113.41431 3.05339 1.99098 -112.72026 498.86292
|
|
2690.0000 -116.22803 -113.24235 2.98568 1.93893 -113.39804 478.11975
|
|
2695.0000 -116.18220 -112.85707 3.32513 1.96286 -113.08644 491.02069
|
|
2700.0000 -115.71235 -112.99858 2.71377 1.97396 -112.94191 487.18897
|
|
2705.0000 -115.77350 -113.17702 2.59648 1.96852 -113.01268 498.92074
|
|
2710.0000 -116.28484 -113.59889 2.68595 1.93986 -113.38605 472.50359
|
|
2715.0000 -115.44376 -112.51553 2.92823 1.95264 -113.21957 477.75334
|
|
2720.0000 -115.90201 -112.32252 3.57949 2.04514 -112.01492 547.33174
|
|
2725.0000 -116.37202 -113.51782 2.85420 1.98850 -112.75257 514.27017
|
|
2730.0000 -116.56206 -113.22970 3.33236 1.92155 -113.62445 447.08763
|
|
2735.0000 -116.04186 -113.35279 2.68906 1.93127 -113.49783 475.30421
|
|
2740.0000 -116.39319 -112.38122 4.01197 1.98275 -112.82743 526.57275
|
|
2745.0000 -115.26519 -111.62000 3.64519 2.05006 -111.95073 576.44207
|
|
2750.0000 -115.24621 -112.29902 2.94719 2.07212 -111.66351 592.17622
|
|
MELTING PROCESS: loop number 12 T-loop= 560.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 560.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.06711 1.60518 -2.28861
|
|
force_rgl> df(natom) 1.52816 -3.26636 4.49757
|
|
2755.0000 -116.12194 -113.22207 2.89987 2.01280 -112.43605 518.42766
|
|
2760.0000 -115.77723 -112.83325 2.94398 1.95135 -113.23638 472.82964
|
|
2765.0000 -115.44531 -112.24535 3.19996 2.03895 -112.09544 555.24912
|
|
2770.0000 -115.16222 -111.50736 3.65486 2.04785 -111.97957 553.94683
|
|
2775.0000 -114.81613 -111.67596 3.14017 2.08741 -111.46437 579.18060
|
|
2780.0000 -114.54071 -111.55686 2.98385 2.06205 -111.79460 542.45822
|
|
2785.0000 -114.90242 -111.69972 3.20269 2.08343 -111.51625 584.30811
|
|
2790.0000 -115.67898 -112.43403 3.24495 2.04097 -112.06919 547.32794
|
|
2795.0000 -115.27053 -112.07078 3.19976 2.05990 -111.82263 571.21303
|
|
2800.0000 -115.34117 -112.40136 2.93982 2.01175 -112.44972 503.91025
|
|
2805.0000 -115.07332 -112.40108 2.67224 2.02867 -112.22936 542.12574
|
|
2810.0000 -115.38433 -112.82464 2.55969 2.02283 -112.30545 519.87021
|
|
2815.0000 -115.53034 -112.64713 2.88321 1.99283 -112.69610 490.41590
|
|
2820.0000 -114.98959 -112.13908 2.85052 2.02337 -112.29845 550.62610
|
|
2825.0000 -115.65135 -112.28994 3.36141 1.99626 -112.65152 521.03931
|
|
2830.0000 -115.84634 -112.98896 2.85738 2.00599 -112.52475 575.32928
|
|
2835.0000 -115.17405 -111.83866 3.33539 2.01869 -112.35934 547.21205
|
|
2840.0000 -115.71488 -112.60643 3.10845 2.02142 -112.32379 579.05072
|
|
2845.0000 -115.58206 -112.49587 3.08618 2.00010 -112.60144 542.39278
|
|
2850.0000 -115.75845 -111.55108 4.20737 2.07347 -111.64594 625.21379
|
|
2855.0000 -115.29966 -112.00918 3.29048 2.07753 -111.59300 597.50149
|
|
2860.0000 -115.38665 -112.69215 2.69451 2.04312 -112.04123 541.72852
|
|
2865.0000 -115.17175 -111.83910 3.33265 2.04144 -112.06301 526.51514
|
|
2870.0000 -114.60062 -110.26949 4.33113 2.12774 -110.93912 618.86533
|
|
2875.0000 -115.35477 -111.24495 4.10981 2.14617 -110.69907 657.53979
|
|
2880.0000 -115.48589 -111.81550 3.67039 2.09563 -111.35730 602.31019
|
|
2885.0000 -114.79638 -111.25276 3.54362 2.10275 -111.26463 584.34312
|
|
2890.0000 -115.12331 -111.41388 3.70943 2.12185 -111.01588 609.27098
|
|
2895.0000 -115.84330 -112.51018 3.33313 2.07774 -111.59032 590.67913
|
|
2900.0000 -115.50401 -111.75002 3.75400 2.04186 -112.05760 544.93693
|
|
2905.0000 -115.42371 -112.31409 3.10962 2.07139 -111.67303 564.61172
|
|
2910.0000 -115.21767 -111.95276 3.26490 2.02274 -112.30666 543.46194
|
|
2915.0000 -115.55228 -111.50590 4.04638 2.07580 -111.61559 588.78308
|
|
2920.0000 -115.98187 -112.87279 3.10909 2.04016 -112.07975 557.29996
|
|
2925.0000 -116.11174 -113.09718 3.01455 1.91753 -113.67676 456.58826
|
|
2930.0000 -116.13290 -112.82888 3.30402 2.00757 -112.50416 545.01869
|
|
2935.0000 -116.34505 -112.78988 3.55517 1.98925 -112.74278 564.63371
|
|
2940.0000 -116.67517 -113.83361 2.84157 1.94643 -113.30038 513.16717
|
|
2945.0000 -116.93063 -113.56261 3.36802 1.96329 -113.08083 539.93683
|
|
2950.0000 -116.02757 -112.44405 3.58352 1.96236 -113.09297 545.23153
|
|
2955.0000 -115.60704 -112.56888 3.03816 2.01566 -112.39874 576.40539
|
|
2960.0000 -115.85814 -111.79595 4.06219 2.02805 -112.23746 577.09530
|
|
2965.0000 -116.10316 -112.84770 3.25546 2.01102 -112.45920 554.30629
|
|
2970.0000 -115.87614 -112.64656 3.22958 1.97864 -112.88090 547.45102
|
|
2975.0000 -116.49580 -113.05647 3.43933 2.00240 -112.57145 554.93480
|
|
2980.0000 -116.12525 -112.18588 3.93938 1.99000 -112.73305 559.28616
|
|
2985.0000 -115.29757 -111.99725 3.30032 2.04105 -112.06813 606.59323
|
|
2990.0000 -115.69282 -112.13560 3.55723 2.07949 -111.56757 588.03529
|
|
2995.0000 -114.91560 -112.05383 2.86177 2.01909 -112.35408 510.96100
|
|
3000.0000 -116.42812 -113.01908 3.40904 2.01911 -112.35385 540.32318
|
|
MELTING PROCESS: loop number 13 T-loop= 585.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 585.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.16576 -2.84805 -1.69307
|
|
force_rgl> df(natom) -1.11492 -0.81277 0.87679
|
|
3005.0000 -115.41853 -111.49764 3.92089 2.04584 -112.00573 572.98500
|
|
3010.0000 -115.14519 -111.94721 3.19797 2.08226 -111.53148 582.25975
|
|
3015.0000 -115.76712 -111.90721 3.85991 2.05368 -111.90366 561.88478
|
|
3020.0000 -115.56629 -112.15527 3.41102 2.01167 -112.45075 506.76982
|
|
3025.0000 -115.66110 -112.75593 2.90517 2.02530 -112.27331 526.53514
|
|
3030.0000 -115.90463 -112.96481 2.93982 2.04539 -112.01160 560.66038
|
|
3035.0000 -116.14416 -111.92885 4.21531 2.01191 -112.44762 515.89883
|
|
3040.0000 -115.71484 -111.56221 4.15263 2.09715 -111.33746 615.95987
|
|
3045.0000 -115.51136 -111.22020 4.29115 2.08337 -111.51693 591.40682
|
|
3050.0000 -114.32196 -110.94161 3.38034 2.11146 -111.15109 614.46572
|
|
3055.0000 -114.12592 -110.68101 3.44491 2.16035 -110.51435 655.71901
|
|
3060.0000 -114.65468 -111.27807 3.37661 2.11160 -111.14928 619.86992
|
|
3065.0000 -115.00861 -111.35968 3.64893 2.11196 -111.14467 620.04082
|
|
3070.0000 -114.33039 -110.91974 3.41065 2.08767 -111.46098 584.15539
|
|
3075.0000 -113.51043 -110.34170 3.16872 2.16068 -110.51008 635.67504
|
|
3080.0000 -115.00597 -111.12103 3.88494 2.15248 -110.61695 645.95701
|
|
3085.0000 -114.62851 -111.11432 3.51419 2.10229 -111.27061 600.07317
|
|
3090.0000 -115.65689 -111.79442 3.86247 2.07798 -111.58716 574.44818
|
|
3095.0000 -115.26825 -111.42616 3.84209 2.09760 -111.33170 568.57072
|
|
3100.0000 -114.77518 -111.48522 3.28997 2.11942 -111.04751 606.90767
|
|
3105.0000 -114.59072 -111.04223 3.54849 2.10094 -111.28812 589.32519
|
|
3110.0000 -114.92348 -112.18224 2.74123 2.06034 -111.81696 546.44655
|
|
3115.0000 -115.34530 -111.96624 3.37906 2.05925 -111.83112 562.48106
|
|
3120.0000 -115.62955 -112.34671 3.28284 2.08601 -111.48255 586.59793
|
|
3125.0000 -116.59989 -113.39280 3.20709 1.99658 -112.64730 507.97397
|
|
3130.0000 -116.26092 -112.21143 4.04949 2.01091 -112.46062 542.95225
|
|
3135.0000 -115.24418 -112.41424 2.82994 1.99711 -112.64032 513.49313
|
|
3140.0000 -114.49848 -110.65972 3.83876 2.06114 -111.80644 570.44304
|
|
3145.0000 -115.18805 -111.13822 4.04983 2.10819 -111.19370 575.26374
|
|
3150.0000 -115.52048 -111.84700 3.67347 2.08153 -111.54093 584.65571
|
|
3155.0000 -115.13067 -111.82799 3.30268 2.05294 -111.91333 562.96304
|
|
3160.0000 -115.11842 -111.74516 3.37326 2.08307 -111.52087 557.94334
|
|
3165.0000 -114.27761 -110.92498 3.35263 2.09844 -111.32073 613.36044
|
|
3170.0000 -114.74932 -111.17293 3.57639 2.11166 -111.14854 588.24360
|
|
3175.0000 -114.60244 -110.52168 4.08076 2.15079 -110.63891 638.28795
|
|
3180.0000 -113.98658 -110.94858 3.03800 2.10766 -111.20057 594.71473
|
|
3185.0000 -114.90766 -111.28003 3.62763 2.16350 -110.47341 645.17674
|
|
3190.0000 -115.62552 -111.79920 3.82633 2.07791 -111.58812 585.95194
|
|
3195.0000 -116.03364 -112.90878 3.12486 2.02314 -112.30133 579.20629
|
|
3200.0000 -115.56654 -111.91371 3.65283 1.97791 -112.89050 554.75828
|
|
3205.0000 -115.12732 -111.91829 3.20903 2.06768 -111.72126 640.54876
|
|
3210.0000 -115.59584 -111.73314 3.86270 2.05228 -111.92190 556.46181
|
|
3215.0000 -114.37290 -110.73591 3.63699 2.12735 -110.94421 634.84389
|
|
3220.0000 -114.38036 -110.72717 3.65318 2.13981 -110.78186 613.49640
|
|
3225.0000 -114.90052 -111.54713 3.35339 2.13806 -110.80464 606.92332
|
|
3230.0000 -115.03979 -111.85851 3.18127 2.04761 -111.98268 551.78841
|
|
3235.0000 -114.93944 -111.18834 3.75110 2.08658 -111.47515 579.54828
|
|
3240.0000 -114.44462 -111.36895 3.07567 2.08842 -111.45115 582.79235
|
|
3245.0000 -114.54207 -111.26903 3.27304 2.09778 -111.32933 596.71352
|
|
3250.0000 -115.33871 -111.08298 4.25573 2.09892 -111.31441 614.50815
|
|
MELTING PROCESS: loop number 14 T-loop= 610.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 610.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.00671 -0.63216 -0.58809
|
|
force_rgl> df(natom) 0.49854 -1.30564 -0.84670
|
|
3255.0000 -114.84425 -111.44197 3.40228 2.12873 -110.92616 624.26116
|
|
3260.0000 -114.48280 -111.05499 3.42781 2.09891 -111.31460 587.81500
|
|
3265.0000 -114.41075 -110.51027 3.90048 2.16019 -110.51643 648.76125
|
|
3270.0000 -113.99592 -110.11806 3.87786 2.17434 -110.33221 666.16526
|
|
3275.0000 -114.09754 -110.25898 3.83856 2.18368 -110.21054 641.98625
|
|
3280.0000 -114.97666 -110.89194 4.08472 2.16984 -110.39087 660.14805
|
|
3285.0000 -114.89697 -110.16364 4.73333 2.16909 -110.40060 647.54904
|
|
3290.0000 -115.77566 -112.19846 3.57720 2.11643 -111.08638 625.18543
|
|
3295.0000 -115.90382 -112.55456 3.34927 2.04421 -112.02696 557.74942
|
|
3300.0000 -115.22112 -111.07934 4.14178 2.02838 -112.23317 557.42197
|
|
3305.0000 -114.52614 -111.10590 3.42025 2.11120 -111.15447 648.93949
|
|
3310.0000 -114.21609 -110.36891 3.84718 2.17240 -110.35746 668.26289
|
|
3315.0000 -114.11239 -110.18621 3.92619 2.20845 -109.88797 660.11889
|
|
3320.0000 -113.76609 -110.29511 3.47098 2.18507 -110.19240 641.89555
|
|
3325.0000 -114.25336 -110.85272 3.40063 2.14276 -110.74348 625.22046
|
|
3330.0000 -114.68294 -110.66670 4.01623 2.14300 -110.74043 645.27038
|
|
3335.0000 -114.05176 -110.16479 3.88697 2.14101 -110.76631 613.61278
|
|
3340.0000 -114.51414 -110.69550 3.81864 2.19883 -110.01320 653.73093
|
|
3345.0000 -113.77204 -110.94547 2.82656 2.15054 -110.64216 619.08159
|
|
3350.0000 -115.37309 -111.66849 3.70460 2.11540 -111.09979 599.99009
|
|
3355.0000 -115.70866 -111.88763 3.82103 2.06913 -111.70238 577.91045
|
|
3360.0000 -113.67724 -109.66168 4.01556 2.15359 -110.60248 638.72327
|
|
3365.0000 -114.16925 -110.55392 3.61533 2.16488 -110.45544 652.38982
|
|
3370.0000 -114.82645 -110.91766 3.90879 2.13858 -110.79797 626.06940
|
|
3375.0000 -115.62118 -112.07507 3.54611 2.10203 -111.27397 611.51770
|
|
3380.0000 -115.23966 -112.28863 2.95102 1.98434 -112.80668 513.12759
|
|
3385.0000 -115.68895 -112.14593 3.54302 2.04825 -111.97434 558.26461
|
|
3390.0000 -114.46777 -110.97169 3.49608 2.08161 -111.53993 598.83551
|
|
3395.0000 -115.39679 -111.76005 3.63674 2.10789 -111.19767 603.44148
|
|
3400.0000 -115.34600 -112.56291 2.78309 2.00108 -112.58872 524.87884
|
|
3405.0000 -114.69384 -111.49745 3.19640 2.04813 -111.97596 548.42324
|
|
3410.0000 -115.64750 -111.40382 4.24368 2.07028 -111.68749 575.37315
|
|
3415.0000 -115.10712 -111.50756 3.59956 2.05068 -111.94273 562.88454
|
|
3420.0000 -114.70677 -111.04712 3.65965 2.08967 -111.43492 600.06456
|
|
3425.0000 -115.62531 -111.63627 3.98905 2.11236 -111.13946 615.90455
|
|
3430.0000 -115.97953 -112.45525 3.52428 2.05474 -111.88989 584.96201
|
|
3435.0000 -114.74848 -111.34562 3.40286 2.03370 -112.16387 560.41073
|
|
3440.0000 -114.16956 -110.07308 4.09648 2.11777 -111.06891 622.33146
|
|
3445.0000 -114.03384 -109.57162 4.46222 2.21860 -109.75582 704.01957
|
|
3450.0000 -114.68382 -110.24839 4.43544 2.18685 -110.16930 676.79056
|
|
3455.0000 -115.48750 -111.50976 3.97774 2.09825 -111.32317 596.70372
|
|
3460.0000 -115.14102 -111.69622 3.44480 2.06570 -111.74715 579.56999
|
|
3465.0000 -115.22660 -111.87459 3.35201 2.04133 -112.06453 572.58355
|
|
3470.0000 -115.83151 -112.12882 3.70269 2.00551 -112.53097 524.90453
|
|
3475.0000 -116.00981 -112.82565 3.18416 2.01328 -112.42980 519.56603
|
|
3480.0000 -115.07128 -111.40206 3.66922 2.00794 -112.49932 563.44599
|
|
3485.0000 -115.44828 -111.33557 4.11271 2.08766 -111.46107 608.21755
|
|
3490.0000 -114.55776 -111.44744 3.11031 2.10548 -111.22904 590.12708
|
|
3495.0000 -115.68169 -111.87092 3.81078 2.07922 -111.57102 586.46120
|
|
3500.0000 -115.95543 -112.37530 3.58013 2.03757 -112.11348 562.97104
|
|
MELTING PROCESS: loop number 15 T-loop= 635.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 635.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.77777 -0.11813 -3.17612
|
|
force_rgl> df(natom) 1.90717 3.12050 0.58334
|
|
3505.0000 -116.23011 -112.59790 3.63220 2.00181 -112.57917 514.56511
|
|
3510.0000 -115.87497 -112.91756 2.95741 1.97088 -112.98202 502.79736
|
|
3515.0000 -116.13337 -113.19386 2.93950 1.98155 -112.84308 527.12123
|
|
3520.0000 -115.21266 -111.57595 3.63671 2.03518 -112.14454 546.33237
|
|
3525.0000 -114.97348 -111.58499 3.38849 2.05780 -111.84994 572.54038
|
|
3530.0000 -115.49554 -111.66388 3.83166 2.07257 -111.65762 575.11304
|
|
3535.0000 -115.16877 -111.48247 3.68631 2.04598 -112.00390 533.65853
|
|
3540.0000 -115.07318 -111.31150 3.76169 2.08395 -111.50940 608.82818
|
|
3545.0000 -115.73614 -111.44170 4.29444 2.06252 -111.78856 576.63704
|
|
3550.0000 -113.40101 -109.17149 4.22952 2.17761 -110.28964 684.52693
|
|
3555.0000 -114.40353 -110.71278 3.69075 2.19444 -110.07038 670.88896
|
|
3560.0000 -114.21798 -110.19884 4.01914 2.20267 -109.96327 683.68571
|
|
3565.0000 -114.56953 -110.82717 3.74236 2.15548 -110.57789 625.48528
|
|
3570.0000 -114.76550 -110.67439 4.09111 2.16129 -110.50216 669.10574
|
|
3575.0000 -114.78396 -110.57054 4.21342 2.16454 -110.45983 664.50008
|
|
3580.0000 -114.34146 -110.55374 3.78772 2.15589 -110.57245 657.41622
|
|
3585.0000 -113.84418 -109.70756 4.13662 2.17205 -110.36198 630.45459
|
|
3590.0000 -115.28813 -112.32778 2.96035 2.10627 -111.21874 587.24217
|
|
3595.0000 -114.95638 -111.69569 3.26069 2.05127 -111.93500 515.91777
|
|
3600.0000 -114.21065 -110.81715 3.39350 2.06426 -111.76591 548.36615
|
|
3605.0000 -114.82395 -111.23234 3.59161 2.13527 -110.84108 617.63595
|
|
3610.0000 -113.99182 -110.11018 3.88164 2.15830 -110.54115 623.39213
|
|
3615.0000 -115.33477 -111.11285 4.22192 2.19385 -110.07818 696.76042
|
|
3620.0000 -114.92213 -110.46246 4.45967 2.15190 -110.62448 629.59755
|
|
3625.0000 -114.71726 -110.67824 4.03902 2.19085 -110.11719 684.77921
|
|
3630.0000 -115.81367 -112.30815 3.50552 2.11530 -111.10106 635.23481
|
|
3635.0000 -115.21270 -111.51620 3.69650 2.06263 -111.78705 587.93763
|
|
3640.0000 -114.02189 -110.57087 3.45102 2.11478 -111.10792 596.84651
|
|
3645.0000 -113.23416 -109.37706 3.85710 2.15130 -110.63227 576.64664
|
|
3650.0000 -113.80057 -109.98820 3.81236 2.17529 -110.31985 640.63932
|
|
3655.0000 -114.13898 -109.92017 4.21882 2.24285 -109.43990 704.58546
|
|
3660.0000 -113.81831 -109.92527 3.89304 2.21677 -109.77955 686.41381
|
|
3665.0000 -114.91392 -111.10389 3.81003 2.13126 -110.89326 611.39091
|
|
3670.0000 -114.57916 -110.91539 3.66377 2.14312 -110.73880 635.46747
|
|
3675.0000 -114.80547 -111.53088 3.27459 2.12102 -111.02658 620.16159
|
|
3680.0000 -115.33886 -112.35192 2.98694 2.06185 -111.79729 554.57787
|
|
3685.0000 -115.17710 -111.20366 3.97343 2.05810 -111.84602 557.19267
|
|
3690.0000 -114.99849 -111.06430 3.93419 2.10132 -111.28325 609.26784
|
|
3695.0000 -115.32574 -111.71574 3.61000 2.11472 -111.10867 606.82935
|
|
3700.0000 -114.81751 -111.00063 3.81688 2.11862 -111.05782 596.76199
|
|
3705.0000 -114.81051 -110.43839 4.37212 2.19746 -110.03107 671.35902
|
|
3710.0000 -114.18330 -110.13269 4.05060 2.14909 -110.66110 641.66011
|
|
3715.0000 -114.80457 -110.63972 4.16484 2.14906 -110.66140 613.85891
|
|
3720.0000 -114.94506 -110.93582 4.00925 2.16045 -110.51311 678.54827
|
|
3725.0000 -114.71637 -110.77106 3.94531 2.13853 -110.79859 623.13881
|
|
3730.0000 -115.19706 -110.72883 4.46823 2.14927 -110.65874 601.51327
|
|
3735.0000 -115.14418 -111.15482 3.98936 2.11259 -111.13647 607.78167
|
|
3740.0000 -114.90791 -110.88783 4.02009 2.09716 -111.33743 567.30870
|
|
3745.0000 -114.74081 -110.17717 4.56363 2.16933 -110.39749 640.61815
|
|
3750.0000 -114.47932 -110.77127 3.70804 2.18098 -110.24573 681.37921
|
|
MELTING PROCESS: loop number 16 T-loop= 660.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 660.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.08044 0.22315 -5.56387
|
|
force_rgl> df(natom) 0.69372 -1.62770 -1.23102
|
|
3755.0000 -114.85903 -110.92764 3.93139 2.12425 -110.98458 639.90904
|
|
3760.0000 -113.84749 -110.20274 3.64475 2.11390 -111.11939 643.40895
|
|
3765.0000 -114.53896 -110.73879 3.80017 2.14334 -110.73598 640.11648
|
|
3770.0000 -115.06359 -111.06953 3.99406 2.15108 -110.63517 657.60365
|
|
3775.0000 -114.65069 -110.73767 3.91302 2.11926 -111.04953 597.92627
|
|
3780.0000 -114.33174 -110.64019 3.69155 2.15960 -110.52413 644.21127
|
|
3785.0000 -114.62382 -110.45376 4.17005 2.19565 -110.05468 676.79171
|
|
3790.0000 -114.64628 -111.45113 3.19515 2.13589 -110.83292 638.17282
|
|
3795.0000 -114.76112 -110.93061 3.83052 2.11306 -111.13032 613.76967
|
|
3800.0000 -114.68182 -110.76044 3.92138 2.10982 -111.17253 610.63089
|
|
3805.0000 -114.65043 -110.96662 3.68381 2.15559 -110.57643 632.42003
|
|
3810.0000 -114.60670 -110.53042 4.07627 2.14683 -110.69051 653.60840
|
|
3815.0000 -114.98490 -111.32309 3.66181 2.09296 -111.39211 607.52855
|
|
3820.0000 -114.08869 -110.47872 3.60996 2.18452 -110.19961 662.56015
|
|
3825.0000 -114.37559 -110.04458 4.33101 2.22075 -109.72783 668.55579
|
|
3830.0000 -113.77493 -108.96042 4.81451 2.26619 -109.13594 728.14195
|
|
3835.0000 -114.35337 -109.58496 4.76841 2.23406 -109.55443 701.89484
|
|
3840.0000 -114.48964 -110.96920 3.52043 2.19678 -110.03990 666.64543
|
|
3845.0000 -113.99302 -110.89151 3.10151 2.14758 -110.68069 626.38328
|
|
3850.0000 -114.16242 -110.08197 4.08044 2.19026 -110.12481 673.04798
|
|
3855.0000 -113.98217 -110.21268 3.76950 2.21228 -109.83810 683.93264
|
|
3860.0000 -114.28439 -110.37246 3.91193 2.17560 -110.31585 620.08530
|
|
3865.0000 -114.73132 -110.99828 3.73304 2.14026 -110.77607 628.72066
|
|
3870.0000 -115.29959 -112.14786 3.15173 2.07522 -111.62306 590.20390
|
|
3875.0000 -114.53461 -110.86800 3.66660 2.08511 -111.49425 569.72909
|
|
3880.0000 -114.15037 -110.41259 3.73778 2.13887 -110.79421 617.67017
|
|
3885.0000 -113.38397 -108.89909 4.48488 2.23962 -109.48206 678.36267
|
|
3890.0000 -114.02423 -109.54815 4.47609 2.28524 -108.88788 731.14267
|
|
3895.0000 -114.59919 -110.68731 3.91189 2.14263 -110.74517 637.59583
|
|
3900.0000 -114.26734 -109.36246 4.90488 2.18325 -110.21621 678.40222
|
|
3905.0000 -113.82681 -109.83066 3.99615 2.21895 -109.75120 695.60001
|
|
3910.0000 -114.93243 -110.81043 4.12199 2.18260 -110.22470 647.56102
|
|
3915.0000 -114.02550 -110.05367 3.97183 2.17557 -110.31624 670.31493
|
|
3920.0000 -114.38401 -109.77966 4.60435 2.20926 -109.87746 697.14922
|
|
3925.0000 -114.00458 -109.58070 4.42388 2.23416 -109.55317 703.57126
|
|
3930.0000 -113.92470 -110.34954 3.57516 2.21735 -109.77203 699.94014
|
|
3935.0000 -115.50859 -111.15732 4.35127 2.16153 -110.49901 655.36368
|
|
3940.0000 -114.63843 -111.08615 3.55228 2.14413 -110.72569 654.96700
|
|
3945.0000 -114.73999 -110.92836 3.81163 2.13778 -110.80841 631.22600
|
|
3950.0000 -114.69071 -110.38306 4.30766 2.15770 -110.54893 628.03303
|
|
3955.0000 -114.33544 -110.54801 3.78743 2.12364 -110.99245 611.90745
|
|
3960.0000 -113.91776 -109.79105 4.12671 2.18686 -110.16911 658.45355
|
|
3965.0000 -114.60784 -110.14221 4.46563 2.20333 -109.95464 660.53780
|
|
3970.0000 -115.23226 -111.95915 3.27311 2.17136 -110.37107 652.79889
|
|
3975.0000 -114.44222 -110.48540 3.95682 2.10696 -111.20969 610.29068
|
|
3980.0000 -114.79586 -110.07406 4.72180 2.17746 -110.29159 623.77132
|
|
3985.0000 -112.84648 -108.20163 4.64485 2.25327 -109.30426 710.33842
|
|
3990.0000 -112.88118 -108.76895 4.11223 2.30440 -108.63831 748.32299
|
|
3995.0000 -114.60581 -110.91403 3.69177 2.22192 -109.71250 701.03681
|
|
4000.0000 -113.83263 -109.17946 4.65317 2.21553 -109.79576 650.12554
|
|
MELTING PROCESS: loop number 17 T-loop= 685.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 685.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.28310 -1.78068 -0.50468
|
|
force_rgl> df(natom) 1.68172 1.45168 -2.03825
|
|
4005.0000 -114.46217 -109.84270 4.61948 2.23325 -109.56504 713.41225
|
|
4010.0000 -114.59415 -110.75346 3.84069 2.19614 -110.04834 660.14360
|
|
4015.0000 -113.67777 -110.35977 3.31800 2.18254 -110.22537 649.96764
|
|
4020.0000 -113.89276 -110.69975 3.19300 2.16295 -110.48054 623.12029
|
|
4025.0000 -114.08683 -109.80106 4.28577 2.18958 -110.13367 691.27123
|
|
4030.0000 -114.33274 -110.44533 3.88741 2.19000 -110.12829 666.74815
|
|
4035.0000 -114.99031 -110.45619 4.53411 2.14059 -110.77173 620.71771
|
|
4040.0000 -114.40364 -110.27005 4.13359 2.19824 -110.02096 683.16812
|
|
4045.0000 -113.70964 -109.54386 4.16578 2.19893 -110.01201 692.62944
|
|
4050.0000 -114.13910 -110.16142 3.97768 2.20926 -109.87740 687.82081
|
|
4055.0000 -113.71097 -108.58320 5.12777 2.24276 -109.44113 725.33090
|
|
4060.0000 -112.97923 -109.43795 3.54129 2.31438 -108.50842 758.18556
|
|
4065.0000 -113.85122 -110.20719 3.64403 2.22578 -109.66232 722.18430
|
|
4070.0000 -113.34110 -109.69769 3.64340 2.21134 -109.85030 709.23911
|
|
4075.0000 -113.13713 -109.39676 3.74036 2.21020 -109.86513 665.01668
|
|
4080.0000 -114.11134 -109.83875 4.27259 2.24899 -109.35994 664.15063
|
|
4085.0000 -114.74646 -109.51746 5.22900 2.21558 -109.79515 696.56115
|
|
4090.0000 -114.71835 -110.48745 4.23089 2.17802 -110.28429 673.06712
|
|
4095.0000 -115.09629 -111.23250 3.86379 2.13670 -110.82240 645.47936
|
|
4100.0000 -114.38422 -110.18108 4.20314 2.18066 -110.24992 660.76951
|
|
4105.0000 -112.48655 -109.19297 3.29358 2.22331 -109.69445 687.96386
|
|
4110.0000 -114.06145 -109.62036 4.44109 2.25356 -109.30042 708.00876
|
|
4115.0000 -113.27835 -109.28587 3.99247 2.26054 -109.20959 731.82154
|
|
4120.0000 -114.22947 -109.99871 4.23076 2.25240 -109.31561 720.01959
|
|
4125.0000 -114.03201 -109.28325 4.74875 2.22930 -109.61638 696.14695
|
|
4130.0000 -114.37192 -110.24127 4.13065 2.21899 -109.75074 697.32829
|
|
4135.0000 -114.73734 -110.61137 4.12596 2.17326 -110.34625 658.70182
|
|
4140.0000 -113.31608 -109.26037 4.05571 2.17514 -110.32178 689.02891
|
|
4145.0000 -114.22546 -110.40872 3.81674 2.18951 -110.13461 660.08103
|
|
4150.0000 -113.53882 -109.40951 4.12930 2.21716 -109.77452 692.14434
|
|
4155.0000 -114.32218 -109.66987 4.65232 2.26254 -109.18351 759.71256
|
|
4160.0000 -114.02619 -110.17606 3.85013 2.20153 -109.97810 695.67116
|
|
4165.0000 -113.81704 -109.81159 4.00545 2.19199 -110.10230 638.32884
|
|
4170.0000 -114.45424 -109.87176 4.58249 2.22838 -109.62845 699.65532
|
|
4175.0000 -113.65509 -110.01989 3.63520 2.22532 -109.66822 676.14291
|
|
4180.0000 -114.38734 -109.72088 4.66646 2.22367 -109.68973 711.03457
|
|
4185.0000 -114.76017 -110.36719 4.39298 2.17597 -110.31095 657.87603
|
|
4190.0000 -114.85767 -110.53559 4.32208 2.16052 -110.51214 636.75373
|
|
4195.0000 -113.92110 -110.22389 3.69721 2.19664 -110.04180 670.05747
|
|
4200.0000 -114.47172 -110.34338 4.12835 2.18214 -110.23057 660.60257
|
|
4205.0000 -115.01625 -110.40635 4.60989 2.17089 -110.37716 660.25721
|
|
4210.0000 -113.92665 -109.61002 4.31663 2.21590 -109.79094 696.82414
|
|
4215.0000 -114.22502 -110.34570 3.87932 2.19849 -110.01772 679.94590
|
|
4220.0000 -113.84442 -109.50023 4.34419 2.21231 -109.83765 695.11226
|
|
4225.0000 -113.24623 -108.90074 4.34549 2.28268 -108.92123 749.79550
|
|
4230.0000 -114.42391 -109.68917 4.73474 2.22671 -109.65018 697.63966
|
|
4235.0000 -113.89117 -109.60970 4.28147 2.20222 -109.96916 684.47282
|
|
4240.0000 -115.34373 -111.27931 4.06442 2.17195 -110.36330 669.18288
|
|
4245.0000 -114.66391 -109.97546 4.68844 2.16107 -110.50498 658.58111
|
|
4250.0000 -113.72521 -108.80158 4.92363 2.27294 -109.04814 742.35962
|
|
MELTING PROCESS: loop number 18 T-loop= 710.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 710.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.89572 1.62186 0.13865
|
|
force_rgl> df(natom) 1.88888 1.70395 -1.92796
|
|
4255.0000 -112.53846 -107.59942 4.93904 2.31227 -108.53592 785.83695
|
|
4260.0000 -113.51353 -108.68584 4.82768 2.34366 -108.12711 803.74870
|
|
4265.0000 -113.02674 -108.47099 4.55574 2.27354 -109.04032 748.87348
|
|
4270.0000 -111.46899 -107.53699 3.93200 2.31840 -108.45603 768.25283
|
|
4275.0000 -112.59757 -107.72591 4.87166 2.37096 -107.77150 754.52427
|
|
4280.0000 -113.72906 -109.46949 4.25957 2.32249 -108.40281 777.11727
|
|
4285.0000 -114.37222 -109.49293 4.87929 2.23605 -109.52846 691.62134
|
|
4290.0000 -114.97007 -110.17655 4.79351 2.24289 -109.43942 751.00287
|
|
4295.0000 -113.74199 -109.56261 4.17938 2.24619 -109.39646 712.97376
|
|
4300.0000 -113.95196 -109.72261 4.22934 2.21571 -109.79341 696.73265
|
|
4305.0000 -114.71266 -110.34757 4.36509 2.17451 -110.32995 653.94394
|
|
4310.0000 -112.77233 -108.02422 4.74811 2.26203 -109.19012 740.50786
|
|
4315.0000 -113.15798 -109.16523 3.99275 2.32059 -108.42751 773.96634
|
|
4320.0000 -112.45014 -107.33294 5.11720 2.34434 -108.11821 799.03929
|
|
4325.0000 -113.00228 -108.23240 4.76988 2.34474 -108.11300 751.17068
|
|
4330.0000 -113.34094 -108.93887 4.40207 2.27278 -109.05014 702.80126
|
|
4335.0000 -112.95942 -108.82675 4.13267 2.27836 -108.97743 724.71481
|
|
4340.0000 -114.60345 -109.69775 4.90570 2.23088 -109.59585 683.63789
|
|
4345.0000 -112.79419 -108.37803 4.41616 2.26981 -109.08881 757.30202
|
|
4350.0000 -112.82185 -109.29760 3.52425 2.26912 -109.09784 750.51120
|
|
4355.0000 -112.49506 -108.69536 3.79970 2.26061 -109.20862 702.04949
|
|
4360.0000 -113.60985 -108.62368 4.98617 2.28231 -108.92602 756.97935
|
|
4365.0000 -112.98337 -108.58539 4.39798 2.29303 -108.78642 761.88217
|
|
4370.0000 -112.61395 -108.73255 3.88140 2.27206 -109.05958 732.54954
|
|
4375.0000 -113.49864 -109.51227 3.98637 2.23338 -109.56328 705.71377
|
|
4380.0000 -113.80837 -109.22390 4.58447 2.26183 -109.19282 714.85404
|
|
4385.0000 -113.65754 -109.46639 4.19115 2.26031 -109.21259 703.07873
|
|
4390.0000 -114.40305 -109.98260 4.42045 2.27398 -109.03457 699.74434
|
|
4395.0000 -112.96720 -108.71129 4.25591 2.26096 -109.20410 706.18992
|
|
4400.0000 -113.69563 -108.95014 4.74549 2.27873 -108.97264 737.80044
|
|
4405.0000 -113.87152 -110.07451 3.79701 2.17973 -110.26204 672.66919
|
|
4410.0000 -114.39395 -110.56514 3.82881 2.18382 -110.20871 648.00347
|
|
4415.0000 -114.23393 -110.43587 3.79805 2.17194 -110.36342 660.71655
|
|
4420.0000 -114.29823 -110.72678 3.57146 2.14689 -110.68975 626.93944
|
|
4425.0000 -114.98362 -110.99963 3.98398 2.17936 -110.26680 696.61218
|
|
4430.0000 -114.10268 -110.19226 3.91041 2.21083 -109.85696 694.73174
|
|
4435.0000 -111.98229 -107.65828 4.32401 2.30752 -108.59773 777.14654
|
|
4440.0000 -113.54323 -109.14040 4.40282 2.32843 -108.32535 757.55707
|
|
4445.0000 -113.58759 -109.29843 4.28916 2.31202 -108.53908 743.92649
|
|
4450.0000 -111.84007 -108.31881 3.52126 2.30359 -108.64890 768.54896
|
|
4455.0000 -113.06372 -109.27234 3.79137 2.25560 -109.27392 673.84512
|
|
4460.0000 -113.30772 -109.48503 3.82269 2.27937 -108.96429 705.86881
|
|
4465.0000 -115.01262 -110.49162 4.52100 2.18220 -110.22978 666.62464
|
|
4470.0000 -114.73032 -110.89593 3.83438 2.18595 -110.18106 663.83788
|
|
4475.0000 -114.02682 -110.46908 3.55773 2.11945 -111.04703 627.83943
|
|
4480.0000 -113.24409 -109.10809 4.13601 2.22719 -109.64392 700.43644
|
|
4485.0000 -112.81141 -107.67490 5.13651 2.38532 -107.58450 800.89892
|
|
4490.0000 -113.42738 -109.45935 3.96804 2.31605 -108.48660 767.97981
|
|
4495.0000 -113.82228 -109.60060 4.22168 2.24516 -109.40988 718.21805
|
|
4500.0000 -113.72284 -109.20619 4.51665 2.26831 -109.10840 725.57649
|
|
MELTING PROCESS: loop number 19 T-loop= 735.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 735.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.39052 -4.36567 -1.92738
|
|
force_rgl> df(natom) 3.87526 -2.28029 -3.11973
|
|
4505.0000 -112.15700 -107.22325 4.93374 2.29077 -108.81583 743.19022
|
|
4510.0000 -113.32481 -108.69298 4.63183 2.38219 -107.62519 855.56799
|
|
4515.0000 -114.32427 -110.52516 3.79911 2.21722 -109.77379 676.26792
|
|
4520.0000 -114.61603 -110.40181 4.21423 2.21805 -109.76300 669.73299
|
|
4525.0000 -113.05590 -109.05802 3.99788 2.22259 -109.70381 693.03626
|
|
4530.0000 -113.33172 -109.08349 4.24823 2.26440 -109.15929 692.72883
|
|
4535.0000 -113.84010 -109.82419 4.01592 2.26515 -109.14950 746.56467
|
|
4540.0000 -112.60281 -108.94295 3.65986 2.26457 -109.15711 717.94599
|
|
4545.0000 -113.65922 -108.93595 4.72327 2.25274 -109.31117 703.05554
|
|
4550.0000 -114.18616 -109.89565 4.29051 2.26747 -109.11927 735.69413
|
|
4555.0000 -112.53716 -108.75720 3.77996 2.24882 -109.36215 735.83910
|
|
4560.0000 -112.58375 -108.45922 4.12452 2.33173 -108.28236 768.10661
|
|
4565.0000 -113.77314 -109.61691 4.15623 2.25220 -109.31820 690.51116
|
|
4570.0000 -113.32746 -109.72325 3.60420 2.25341 -109.30237 725.97943
|
|
4575.0000 -113.42324 -109.64919 3.77405 2.23944 -109.48438 708.34388
|
|
4580.0000 -111.97057 -107.16367 4.80690 2.32005 -108.43458 736.45033
|
|
4585.0000 -112.66180 -107.32433 5.33747 2.42960 -107.00774 859.68696
|
|
4590.0000 -113.24244 -107.72825 5.51419 2.40119 -107.37786 830.97834
|
|
4595.0000 -114.10968 -109.64060 4.46908 2.28900 -108.83897 789.35910
|
|
4600.0000 -113.74317 -109.25977 4.48340 2.25727 -109.25216 712.05339
|
|
4605.0000 -113.17775 -107.37244 5.80532 2.32431 -108.37904 773.39126
|
|
4610.0000 -112.29693 -107.91842 4.37851 2.35841 -107.93501 812.77997
|
|
4615.0000 -113.84653 -109.36759 4.47894 2.28234 -108.92564 749.51075
|
|
4620.0000 -113.23195 -109.54361 3.68834 2.24990 -109.34812 690.13076
|
|
4625.0000 -112.62690 -107.73094 4.89596 2.26827 -109.10884 721.57786
|
|
4630.0000 -113.44693 -108.94327 4.50367 2.31592 -108.48835 763.06115
|
|
4635.0000 -113.24864 -109.06006 4.18858 2.26849 -109.10601 713.76931
|
|
4640.0000 -113.15626 -108.59888 4.55737 2.27905 -108.96855 734.52749
|
|
4645.0000 -112.55343 -107.99645 4.55697 2.29539 -108.75569 758.64470
|
|
4650.0000 -113.75433 -108.86510 4.88923 2.28552 -108.88430 729.43105
|
|
4655.0000 -113.19178 -108.70595 4.48584 2.28300 -108.91712 758.58750
|
|
4660.0000 -114.13359 -108.87475 5.25885 2.26246 -109.18451 708.89417
|
|
4665.0000 -113.29059 -108.32935 4.96124 2.30362 -108.64851 768.27218
|
|
4670.0000 -113.37073 -109.17829 4.19244 2.30879 -108.58118 756.66401
|
|
4675.0000 -113.30642 -108.96892 4.33750 2.26355 -109.17041 728.01283
|
|
4680.0000 -113.61629 -108.73493 4.88136 2.26350 -109.17099 724.52086
|
|
4685.0000 -112.81519 -108.56672 4.24847 2.27319 -109.04480 726.48641
|
|
4690.0000 -112.85660 -108.60973 4.24687 2.30732 -108.60038 768.36724
|
|
4695.0000 -113.26975 -108.68828 4.58147 2.29461 -108.76592 717.12081
|
|
4700.0000 -111.47481 -107.48587 3.98894 2.31279 -108.52909 736.59246
|
|
4705.0000 -113.88375 -109.55595 4.32781 2.32522 -108.36724 779.38527
|
|
4710.0000 -114.37291 -110.89577 3.47714 2.17268 -110.35389 638.93366
|
|
4715.0000 -113.62288 -110.39526 3.22763 2.13082 -110.89897 613.90731
|
|
4720.0000 -114.22697 -110.42833 3.79864 2.14189 -110.75488 651.83861
|
|
4725.0000 -113.47516 -108.90378 4.57138 2.23253 -109.57443 720.96039
|
|
4730.0000 -113.31171 -108.25413 5.05757 2.27681 -108.99762 761.88117
|
|
4735.0000 -113.67137 -109.27112 4.40025 2.29466 -108.76520 733.75764
|
|
4740.0000 -113.49374 -108.71432 4.77942 2.28810 -108.85063 754.82106
|
|
4745.0000 -112.97451 -108.03683 4.93768 2.35566 -107.97074 793.93570
|
|
4750.0000 -113.48261 -109.50247 3.98014 2.29406 -108.77308 754.00759
|
|
MELTING PROCESS: loop number 20 T-loop= 760.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 760.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.03601 -2.12590 2.04030
|
|
force_rgl> df(natom) -3.51967 -0.52553 -1.35591
|
|
4755.0000 -112.85500 -108.54722 4.30778 2.23100 -109.59432 696.27967
|
|
4760.0000 -112.75452 -108.43936 4.31516 2.28909 -108.83780 773.06540
|
|
4765.0000 -113.00161 -108.63327 4.36834 2.31053 -108.55856 759.44578
|
|
4770.0000 -114.17023 -109.39838 4.77186 2.26966 -109.09085 715.81964
|
|
4775.0000 -114.16808 -109.36623 4.80185 2.26332 -109.17336 731.41596
|
|
4780.0000 -112.99443 -108.54526 4.44917 2.30876 -108.58156 741.34641
|
|
4785.0000 -112.80826 -108.55557 4.25269 2.33358 -108.25832 769.09337
|
|
4790.0000 -112.56652 -107.61045 4.95606 2.35898 -107.92758 834.49779
|
|
4795.0000 -112.57743 -106.99280 5.58463 2.36425 -107.85894 790.67987
|
|
4800.0000 -112.07800 -106.72152 5.35648 2.44937 -106.75028 843.35339
|
|
4805.0000 -113.50275 -108.39022 5.11252 2.38501 -107.58851 819.93389
|
|
4810.0000 -112.89291 -109.29722 3.59569 2.30885 -108.58035 760.49547
|
|
4815.0000 -113.02848 -109.27766 3.75082 2.27325 -109.04406 685.59517
|
|
4820.0000 -114.19866 -110.20650 3.99216 2.24732 -109.38179 729.82302
|
|
4825.0000 -113.39360 -109.92735 3.46625 2.20616 -109.91782 677.57546
|
|
4830.0000 -114.49103 -109.14656 5.34447 2.25383 -109.29696 723.80886
|
|
4835.0000 -112.55322 -108.78934 3.76387 2.28666 -108.86933 758.67909
|
|
4840.0000 -112.30011 -108.05798 4.24214 2.29665 -108.73923 733.02284
|
|
4845.0000 -113.06266 -107.69809 5.36456 2.34381 -108.12515 756.35146
|
|
4850.0000 -113.03026 -107.52294 5.50732 2.37212 -107.75646 800.10706
|
|
4855.0000 -113.01322 -107.46498 5.54824 2.31535 -108.49578 794.61887
|
|
4860.0000 -113.08954 -108.56768 4.52185 2.33911 -108.18635 786.34382
|
|
4865.0000 -113.45137 -108.76967 4.68170 2.36191 -107.88934 809.34042
|
|
4870.0000 -115.21346 -110.34457 4.86889 2.22952 -109.61351 706.03719
|
|
4875.0000 -113.12370 -108.27839 4.84531 2.24400 -109.42500 733.91424
|
|
4880.0000 -112.14692 -107.45763 4.68929 2.38142 -107.63522 825.22436
|
|
4885.0000 -111.32525 -106.46217 4.86308 2.41019 -107.26058 826.64972
|
|
4890.0000 -113.61443 -108.64862 4.96581 2.43526 -106.93411 862.17258
|
|
4895.0000 -113.89012 -109.73389 4.15623 2.25309 -109.30666 728.75150
|
|
4900.0000 -113.36747 -108.67046 4.69700 2.31350 -108.51979 779.52863
|
|
4905.0000 -113.29461 -108.78050 4.51411 2.27303 -109.04692 742.89930
|
|
4910.0000 -113.07666 -108.14440 4.93226 2.31313 -108.52463 736.88648
|
|
4915.0000 -114.17957 -109.45128 4.72829 2.31887 -108.44984 759.41228
|
|
4920.0000 -112.48434 -108.46139 4.02295 2.30447 -108.63747 719.29535
|
|
4925.0000 -113.70546 -109.52700 4.17846 2.26988 -109.08792 726.98886
|
|
4930.0000 -113.91010 -110.28870 3.62140 2.25361 -109.29984 737.17168
|
|
4935.0000 -112.62583 -107.88859 4.73724 2.29480 -108.76333 740.23770
|
|
4940.0000 -112.48344 -107.30630 5.17713 2.42425 -107.07754 836.90543
|
|
4945.0000 -113.72650 -108.34312 5.38338 2.39850 -107.41286 824.16324
|
|
4950.0000 -112.39601 -107.01636 5.37965 2.36673 -107.82662 778.71580
|
|
4955.0000 -113.17338 -107.97685 5.19653 2.40859 -107.28139 823.15336
|
|
4960.0000 -114.46003 -110.21684 4.24319 2.27364 -109.03895 737.15711
|
|
4965.0000 -114.24446 -109.97274 4.27172 2.17881 -110.27395 675.22765
|
|
4970.0000 -113.85188 -108.22163 5.63025 2.24673 -109.38937 734.76768
|
|
4975.0000 -112.81914 -107.75261 5.06653 2.34856 -108.06320 783.95346
|
|
4980.0000 -112.90516 -108.34657 4.55859 2.33571 -108.23063 786.82886
|
|
4985.0000 -113.54192 -109.10623 4.43569 2.32713 -108.34238 763.06024
|
|
4990.0000 -114.20577 -109.20962 4.99615 2.31865 -108.45272 758.09483
|
|
4995.0000 -113.58962 -108.95463 4.63499 2.27135 -109.06877 739.41655
|
|
5000.0000 -114.25370 -109.65510 4.59860 2.25022 -109.34401 708.67848
|
|
MELTING PROCESS: loop number 21 T-loop= 785.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 785.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.66262 -1.80786 -0.83435
|
|
force_rgl> df(natom) -0.80303 -0.17395 0.13496
|
|
5005.0000 -111.98369 -108.12095 3.86274 2.24401 -109.42484 700.71155
|
|
5010.0000 -113.16246 -107.96090 5.20156 2.32952 -108.31118 763.19624
|
|
5015.0000 -112.36462 -108.21800 4.14662 2.35338 -108.00052 776.35876
|
|
5020.0000 -112.56615 -106.99575 5.57040 2.39356 -107.47722 813.98298
|
|
5025.0000 -111.68261 -106.35360 5.32900 2.45941 -106.61958 897.42928
|
|
5030.0000 -113.16666 -107.17877 5.98789 2.49721 -106.12728 918.98113
|
|
5035.0000 -112.29361 -106.61438 5.67923 2.47203 -106.45518 890.13697
|
|
5040.0000 -111.31439 -106.63114 4.68325 2.45012 -106.74062 844.18573
|
|
5045.0000 -112.04312 -106.40462 5.63851 2.47080 -106.47120 894.08357
|
|
5050.0000 -112.89127 -106.78733 6.10394 2.44757 -106.77381 877.87102
|
|
5055.0000 -113.44316 -107.13422 6.30894 2.40664 -107.30683 844.93305
|
|
5060.0000 -112.99490 -107.81574 5.17916 2.36825 -107.80676 765.12579
|
|
5065.0000 -112.18754 -107.33613 4.85141 2.35313 -108.00377 798.47805
|
|
5070.0000 -112.29503 -107.28967 5.00535 2.39642 -107.43992 781.64826
|
|
5075.0000 -112.13301 -107.29368 4.83933 2.42997 -107.00298 821.75160
|
|
5080.0000 -112.85262 -107.90669 4.94593 2.38928 -107.53294 832.84112
|
|
5085.0000 -112.46840 -107.63373 4.83468 2.33889 -108.18915 781.37194
|
|
5090.0000 -113.22238 -108.06302 5.15935 2.30551 -108.62396 751.63300
|
|
5095.0000 -113.41151 -108.96811 4.44340 2.30280 -108.65921 751.39674
|
|
5100.0000 -112.98787 -108.50489 4.48298 2.25407 -109.29383 703.45916
|
|
5105.0000 -112.80722 -108.22401 4.58321 2.40546 -107.32221 851.67555
|
|
5110.0000 -112.94456 -108.21293 4.73163 2.37774 -107.68325 808.10238
|
|
5115.0000 -114.18025 -109.56369 4.61656 2.25206 -109.32001 722.16436
|
|
5120.0000 -113.28855 -108.22619 5.06236 2.30200 -108.66958 750.64343
|
|
5125.0000 -113.26409 -108.78152 4.48257 2.28201 -108.92998 744.20617
|
|
5130.0000 -112.39007 -107.45119 4.93887 2.37070 -107.77484 803.19010
|
|
5135.0000 -113.57661 -108.80557 4.77104 2.35274 -108.00878 781.17012
|
|
5140.0000 -113.55424 -108.09342 5.46081 2.30095 -108.68329 753.16120
|
|
5145.0000 -111.73921 -107.31990 4.41930 2.35058 -108.03690 786.91521
|
|
5150.0000 -113.36375 -108.34910 5.01466 2.35360 -107.99753 778.60627
|
|
5155.0000 -113.28167 -108.60493 4.67675 2.29725 -108.73148 739.43065
|
|
5160.0000 -112.92465 -107.75626 5.16839 2.34777 -108.07358 806.78329
|
|
5165.0000 -111.34059 -107.10794 4.23264 2.44093 -106.86025 847.10653
|
|
5170.0000 -112.79762 -107.64524 5.15238 2.39598 -107.44571 829.39016
|
|
5175.0000 -113.99602 -109.54756 4.44846 2.30793 -108.59239 754.66437
|
|
5180.0000 -113.43381 -108.70558 4.72823 2.30584 -108.61961 761.30747
|
|
5185.0000 -112.52536 -108.86535 3.66002 2.26072 -109.20727 718.72091
|
|
5190.0000 -112.51418 -107.45710 5.05708 2.30245 -108.66369 751.40259
|
|
5195.0000 -112.48714 -106.86526 5.62187 2.43162 -106.98147 844.62346
|
|
5200.0000 -110.99701 -105.99287 5.00415 2.50966 -105.96519 922.01993
|
|
5205.0000 -110.98033 -106.28205 4.69828 2.49293 -106.18295 852.24830
|
|
5210.0000 -113.17596 -109.59898 3.57698 2.36919 -107.79457 772.85268
|
|
5215.0000 -112.05452 -107.70391 4.35061 2.30865 -108.58303 752.69046
|
|
5220.0000 -112.49726 -107.81033 4.68692 2.33364 -108.25758 749.99840
|
|
5225.0000 -113.58784 -109.48159 4.10624 2.32280 -108.39869 755.53603
|
|
5230.0000 -113.25988 -108.63502 4.62486 2.31555 -108.49314 775.93621
|
|
5235.0000 -113.37817 -108.77616 4.60201 2.35215 -108.01645 786.80652
|
|
5240.0000 -114.28976 -109.80303 4.48674 2.26826 -109.10905 715.75448
|
|
5245.0000 -112.80032 -108.46078 4.33954 2.24835 -109.36827 679.60398
|
|
5250.0000 -112.66305 -107.19581 5.46724 2.34688 -108.08516 759.61023
|
|
MELTING PROCESS: loop number 22 T-loop= 810.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 810.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.56485 -1.44646 -0.32259
|
|
force_rgl> df(natom) 1.65277 -1.65492 -0.15090
|
|
5255.0000 -112.81973 -107.66642 5.15330 2.37124 -107.76785 801.07495
|
|
5260.0000 -112.23534 -107.63865 4.59669 2.41645 -107.17908 839.48799
|
|
5265.0000 -112.36662 -107.24171 5.12490 2.36980 -107.78661 816.57927
|
|
5270.0000 -113.94775 -109.49773 4.45002 2.28111 -108.94173 756.83636
|
|
5275.0000 -113.84247 -109.13661 4.70586 2.27383 -109.03648 748.69091
|
|
5280.0000 -112.94697 -108.35931 4.58766 2.26367 -109.16875 741.38003
|
|
5285.0000 -112.71363 -107.79180 4.92183 2.31686 -108.47611 741.14736
|
|
5290.0000 -111.91828 -107.86907 4.04921 2.39459 -107.46380 849.59658
|
|
5295.0000 -111.87061 -106.33891 5.53170 2.40717 -107.29995 843.22792
|
|
5300.0000 -111.69029 -105.27703 6.41326 2.58203 -105.02258 947.02192
|
|
5305.0000 -112.90721 -108.21371 4.69350 2.40973 -107.26652 814.39870
|
|
5310.0000 -112.50057 -107.38315 5.11741 2.39549 -107.45205 833.93322
|
|
5315.0000 -111.96833 -106.51694 5.45140 2.39464 -107.46310 814.20498
|
|
5320.0000 -111.71982 -106.79387 4.92596 2.43346 -106.95754 827.47813
|
|
5325.0000 -112.57291 -106.10602 6.46689 2.44991 -106.74331 866.21158
|
|
5330.0000 -110.77800 -106.16950 4.60850 2.50353 -106.04502 925.20885
|
|
5335.0000 -112.31933 -107.02165 5.29767 2.46052 -106.60515 845.41436
|
|
5340.0000 -112.76796 -108.06314 4.70483 2.45031 -106.73802 860.89861
|
|
5345.0000 -112.17864 -107.69996 4.47868 2.36786 -107.81186 776.73916
|
|
5350.0000 -112.81792 -106.37804 6.43988 2.43977 -106.87532 847.86205
|
|
5355.0000 -112.57630 -107.06921 5.50709 2.46000 -106.61190 839.25524
|
|
5360.0000 -112.96167 -108.62909 4.33258 2.40594 -107.31597 840.64950
|
|
5365.0000 -113.12690 -108.50022 4.62669 2.32969 -108.30895 764.08055
|
|
5370.0000 -111.06434 -107.03685 4.02748 2.33274 -108.26932 782.93190
|
|
5375.0000 -111.76055 -107.12922 4.63133 2.43264 -106.96823 848.57748
|
|
5380.0000 -112.63601 -107.98153 4.65448 2.41978 -107.13566 844.60099
|
|
5385.0000 -112.05830 -107.42680 4.63149 2.36976 -107.78711 798.63283
|
|
5390.0000 -111.89482 -107.26001 4.63481 2.38749 -107.55621 796.12058
|
|
5395.0000 -113.42570 -108.06249 5.36321 2.41916 -107.14381 846.43339
|
|
5400.0000 -113.92778 -109.24409 4.68369 2.28951 -108.83233 759.70187
|
|
5405.0000 -112.87483 -108.87745 3.99738 2.29967 -108.70001 761.79426
|
|
5410.0000 -113.00061 -107.59809 5.40253 2.36275 -107.87839 841.46027
|
|
5415.0000 -112.72767 -108.78990 3.93777 2.34179 -108.15144 791.15388
|
|
5420.0000 -112.87891 -108.00744 4.87147 2.28034 -108.95175 771.64721
|
|
5425.0000 -112.82946 -108.13798 4.69148 2.36518 -107.84677 825.99137
|
|
5430.0000 -111.56874 -107.30876 4.25997 2.37696 -107.69330 791.70040
|
|
5435.0000 -112.18669 -106.80702 5.37967 2.47894 -106.36528 887.54467
|
|
5440.0000 -111.34339 -106.32211 5.02128 2.48627 -106.26979 871.79467
|
|
5445.0000 -112.65348 -108.48505 4.16843 2.39098 -107.51081 804.79615
|
|
5450.0000 -112.28736 -107.41953 4.86784 2.37061 -107.77612 786.91876
|
|
5455.0000 -112.11092 -106.49099 5.61993 2.46669 -106.52482 872.63592
|
|
5460.0000 -112.32108 -108.04332 4.27777 2.40415 -107.33925 814.94076
|
|
5465.0000 -113.90751 -109.72422 4.18329 2.27876 -108.97235 741.67840
|
|
5470.0000 -111.86507 -106.06863 5.79644 2.42745 -107.03575 867.45133
|
|
5475.0000 -113.52542 -108.05961 5.46581 2.43856 -106.89110 865.78017
|
|
5480.0000 -112.79750 -107.79153 5.00597 2.35509 -107.97823 767.49488
|
|
5485.0000 -113.55151 -107.97103 5.58048 2.36117 -107.89897 813.39148
|
|
5490.0000 -112.53754 -107.72495 4.81259 2.35530 -107.97547 816.48048
|
|
5495.0000 -113.44978 -108.82972 4.62005 2.33881 -108.19027 811.19623
|
|
5500.0000 -111.74218 -107.39365 4.34853 2.34019 -108.17229 777.40120
|
|
MELTING PROCESS: loop number 23 T-loop= 835.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 835.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.20304 2.61752 3.29116
|
|
force_rgl> df(natom) 0.67105 7.06518 -0.21857
|
|
5505.0000 -112.98200 -108.76520 4.21680 2.38146 -107.63473 819.45528
|
|
5510.0000 -112.99217 -108.06605 4.92612 2.33359 -108.25818 761.51877
|
|
5515.0000 -112.39064 -107.30214 5.08850 2.38341 -107.60934 828.49153
|
|
5520.0000 -111.42708 -105.78818 5.63890 2.46840 -106.50247 892.21641
|
|
5525.0000 -111.60022 -106.09358 5.50664 2.54427 -105.51440 926.22055
|
|
5530.0000 -112.23186 -107.35088 4.88098 2.43264 -106.96819 830.27270
|
|
5535.0000 -112.13819 -106.41368 5.72451 2.48172 -106.32904 910.41692
|
|
5540.0000 -113.09698 -106.93475 6.16224 2.46575 -106.53704 893.94436
|
|
5545.0000 -111.90595 -106.67255 5.23341 2.45140 -106.72384 854.06235
|
|
5550.0000 -111.32183 -105.61478 5.70705 2.50096 -106.07843 880.54563
|
|
5555.0000 -111.72686 -105.84628 5.88059 2.52544 -105.75959 893.39788
|
|
5560.0000 -112.73316 -107.14348 5.58968 2.51369 -105.91264 929.91429
|
|
5565.0000 -111.61987 -106.82495 4.79492 2.42947 -107.00949 851.07327
|
|
5570.0000 -111.82219 -107.65147 4.17072 2.41456 -107.20366 858.13778
|
|
5575.0000 -113.37829 -107.99044 5.38785 2.42232 -107.10260 895.92328
|
|
5580.0000 -113.34640 -108.45536 4.89104 2.32522 -108.36717 769.29606
|
|
5585.0000 -112.59320 -107.50029 5.09291 2.38414 -107.59982 819.89994
|
|
5590.0000 -112.45671 -107.85648 4.60023 2.38263 -107.61946 820.38203
|
|
5595.0000 -111.61559 -106.25969 5.35589 2.43532 -106.93333 829.23718
|
|
5600.0000 -111.14987 -106.39381 4.75606 2.48992 -106.22220 888.82230
|
|
5605.0000 -112.74668 -107.44560 5.30108 2.40750 -107.29557 804.72899
|
|
5610.0000 -111.79048 -107.52424 4.26625 2.40853 -107.28218 797.39037
|
|
5615.0000 -112.08093 -107.65958 4.42135 2.36761 -107.81516 740.75855
|
|
5620.0000 -113.69694 -107.48385 6.21309 2.40530 -107.32429 810.97196
|
|
5625.0000 -111.81421 -105.85011 5.96410 2.44547 -106.80110 885.05075
|
|
5630.0000 -112.12449 -106.01517 6.10932 2.54959 -105.44504 957.10988
|
|
5635.0000 -112.05129 -106.64375 5.40754 2.49757 -106.12263 896.50867
|
|
5640.0000 -112.22874 -107.68808 4.54067 2.39490 -107.45968 814.93523
|
|
5645.0000 -111.25735 -106.77978 4.47757 2.38909 -107.53535 834.30400
|
|
5650.0000 -113.73038 -107.33240 6.39797 2.42022 -107.12999 849.77072
|
|
5655.0000 -114.03977 -109.08853 4.95124 2.34679 -108.08626 804.68940
|
|
5660.0000 -111.67739 -106.75842 4.91897 2.35559 -107.97171 756.50457
|
|
5665.0000 -113.18318 -107.37562 5.80756 2.39398 -107.47172 812.06205
|
|
5670.0000 -112.49793 -107.64878 4.84915 2.35796 -107.94083 807.20664
|
|
5675.0000 -112.02984 -107.18067 4.84917 2.40215 -107.36524 833.34470
|
|
5680.0000 -111.56558 -106.11297 5.45261 2.47079 -106.47141 864.10933
|
|
5685.0000 -111.35373 -106.18531 5.16842 2.43278 -106.96638 840.08883
|
|
5690.0000 -111.26890 -105.26322 6.00568 2.52519 -105.76293 869.52011
|
|
5695.0000 -110.48815 -105.18457 5.30358 2.54653 -105.48493 936.41815
|
|
5700.0000 -111.26587 -106.31829 4.94758 2.58363 -105.00173 938.47830
|
|
5705.0000 -111.14744 -105.47978 5.66766 2.52701 -105.73910 937.21095
|
|
5710.0000 -112.00101 -106.88039 5.12061 2.48565 -106.27778 853.99507
|
|
5715.0000 -112.99169 -106.59345 6.39824 2.44725 -106.77787 868.26470
|
|
5720.0000 -111.86991 -107.38125 4.48866 2.42162 -107.11174 846.31836
|
|
5725.0000 -112.08217 -106.13861 5.94356 2.41243 -107.23144 855.89072
|
|
5730.0000 -111.48507 -105.40608 6.07899 2.53485 -105.63707 916.76007
|
|
5735.0000 -112.56157 -105.73115 6.83042 2.51709 -105.86841 908.79011
|
|
5740.0000 -111.54332 -107.14681 4.39651 2.46913 -106.49293 898.03959
|
|
5745.0000 -112.91785 -107.38201 5.53584 2.32079 -108.42490 817.66263
|
|
5750.0000 -111.80697 -106.64733 5.15964 2.43100 -106.98961 877.35128
|
|
MELTING PROCESS: loop number 24 T-loop= 860.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 860.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.00210 2.75594 0.43661
|
|
force_rgl> df(natom) -0.06590 1.15396 3.21706
|
|
5755.0000 -113.23968 -107.00480 6.23488 2.45152 -106.72230 865.59571
|
|
5760.0000 -111.84662 -106.69296 5.15366 2.44616 -106.79215 875.41113
|
|
5765.0000 -111.79537 -105.84455 5.95082 2.51505 -105.89489 937.45103
|
|
5770.0000 -112.20303 -107.10372 5.09930 2.45205 -106.71543 840.75897
|
|
5775.0000 -112.24236 -106.64750 5.59486 2.45670 -106.65487 876.06856
|
|
5780.0000 -112.41440 -106.10469 6.30971 2.46366 -106.56419 858.53473
|
|
5785.0000 -111.54298 -106.38019 5.16278 2.49396 -106.16960 894.01458
|
|
5790.0000 -111.15427 -105.28471 5.86956 2.54297 -105.53137 910.55029
|
|
5795.0000 -112.74343 -106.62708 6.11636 2.55682 -105.35087 928.20378
|
|
5800.0000 -112.51299 -106.52617 5.98682 2.53564 -105.62671 990.17400
|
|
5805.0000 -112.49921 -106.52020 5.97901 2.44766 -106.77262 856.93887
|
|
5810.0000 -111.89017 -106.76083 5.12933 2.45994 -106.61268 872.48404
|
|
5815.0000 -111.24065 -106.34240 4.89825 2.42044 -107.12708 846.75362
|
|
5820.0000 -112.11339 -106.35716 5.75623 2.44737 -106.77635 861.50174
|
|
5825.0000 -113.11683 -108.79153 4.32530 2.44460 -106.81241 866.05001
|
|
5830.0000 -112.81636 -108.21391 4.60244 2.31725 -108.47095 796.03414
|
|
5835.0000 -113.76049 -108.63727 5.12322 2.28322 -108.91419 776.84923
|
|
5840.0000 -111.60003 -107.46321 4.13682 2.37602 -107.70559 810.26095
|
|
5845.0000 -112.32608 -107.44080 4.88528 2.38315 -107.61273 817.84082
|
|
5850.0000 -112.60439 -107.86107 4.74332 2.33625 -108.22356 772.39531
|
|
5855.0000 -113.70251 -108.08803 5.61448 2.36707 -107.82215 807.61118
|
|
5860.0000 -112.17669 -107.44701 4.72968 2.36055 -107.90710 805.63567
|
|
5865.0000 -112.43305 -108.07759 4.35546 2.36255 -107.88109 824.23874
|
|
5870.0000 -113.45911 -109.62653 3.83257 2.29324 -108.78374 742.05508
|
|
5875.0000 -112.04201 -106.79302 5.24899 2.31850 -108.45475 757.02117
|
|
5880.0000 -112.45780 -107.85551 4.60229 2.42147 -107.11371 830.78155
|
|
5885.0000 -111.82467 -106.69215 5.13252 2.44004 -106.87185 867.27406
|
|
5890.0000 -110.25741 -106.18421 4.07320 2.47140 -106.46344 853.53472
|
|
5895.0000 -110.97173 -106.38930 4.58243 2.44383 -106.82253 842.71155
|
|
5900.0000 -111.63484 -106.28652 5.34832 2.46958 -106.48706 903.77346
|
|
5905.0000 -112.21928 -107.55550 4.66378 2.45820 -106.63534 868.26340
|
|
5910.0000 -111.34416 -107.27522 4.06895 2.43226 -106.97321 835.00462
|
|
5915.0000 -112.71425 -106.86053 5.85372 2.39817 -107.41717 808.96908
|
|
5920.0000 -110.41371 -105.86891 4.54480 2.47929 -106.36060 871.97792
|
|
5925.0000 -113.64143 -107.99848 5.64295 2.47497 -106.41696 918.02599
|
|
5930.0000 -112.66141 -106.23799 6.42341 2.43296 -106.96407 900.74868
|
|
5935.0000 -112.55119 -107.35324 5.19796 2.41908 -107.14481 860.99123
|
|
5940.0000 -113.08195 -107.72696 5.35498 2.33883 -108.18994 774.56880
|
|
5945.0000 -112.52046 -105.89388 6.62658 2.43043 -106.99695 878.74061
|
|
5950.0000 -111.87990 -106.73548 5.14443 2.45249 -106.70963 887.99787
|
|
5955.0000 -113.60054 -108.51363 5.08692 2.36406 -107.86132 785.88963
|
|
5960.0000 -112.92062 -108.02227 4.89835 2.33907 -108.18683 779.02188
|
|
5965.0000 -112.92014 -109.22072 3.69942 2.33173 -108.28241 727.54787
|
|
5970.0000 -112.96501 -108.61989 4.34512 2.35866 -107.93174 762.50288
|
|
5975.0000 -113.21928 -107.66435 5.55494 2.32700 -108.34406 769.92867
|
|
5980.0000 -111.51838 -107.24897 4.26940 2.39487 -107.46010 818.10669
|
|
5985.0000 -113.16572 -109.03608 4.12964 2.29293 -108.78776 741.50848
|
|
5990.0000 -111.60351 -106.60224 5.00126 2.39127 -107.50703 853.05873
|
|
5995.0000 -112.09544 -107.54000 4.55544 2.41329 -107.22017 816.87396
|
|
6000.0000 -113.29034 -107.37694 5.91340 2.40370 -107.34517 830.48798
|
|
MELTING PROCESS: loop number 25 T-loop= 885.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 885.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.31829 3.60988 -1.85198
|
|
force_rgl> df(natom) 0.14861 3.65418 -1.15547
|
|
6005.0000 -111.74934 -106.01488 5.73446 2.42447 -107.07459 849.16278
|
|
6010.0000 -110.58667 -104.88176 5.70491 2.49795 -106.11764 878.20683
|
|
6015.0000 -111.08570 -105.32843 5.75726 2.52156 -105.81010 915.98233
|
|
6020.0000 -111.35393 -105.35747 5.99646 2.59980 -104.79112 967.91935
|
|
6025.0000 -111.38152 -106.92751 4.45401 2.53807 -105.59511 967.80386
|
|
6030.0000 -111.73902 -106.76815 4.97087 2.43906 -106.88458 827.93452
|
|
6035.0000 -110.72022 -107.26404 3.45618 2.36911 -107.79555 791.30970
|
|
6040.0000 -110.97022 -106.08699 4.88323 2.43428 -106.94683 853.58560
|
|
6045.0000 -111.71951 -105.60849 6.11103 2.53646 -105.61607 932.16670
|
|
6050.0000 -111.56986 -105.09396 6.47590 2.58642 -104.96544 989.18746
|
|
6055.0000 -112.36025 -107.15720 5.20305 2.47654 -106.39643 904.41753
|
|
6060.0000 -112.25280 -106.28619 5.96661 2.46440 -106.55457 889.25141
|
|
6065.0000 -111.09148 -105.73650 5.35498 2.48889 -106.23563 901.04019
|
|
6070.0000 -110.44882 -105.07582 5.37300 2.46827 -106.50418 895.17992
|
|
6075.0000 -111.55307 -106.05310 5.49998 2.50840 -105.98157 899.09661
|
|
6080.0000 -111.63573 -105.05156 6.58416 2.47748 -106.38424 879.83228
|
|
6085.0000 -110.69232 -104.66501 6.02731 2.60026 -104.78521 974.21350
|
|
6090.0000 -112.68850 -106.44486 6.24364 2.47855 -106.37024 911.49539
|
|
6095.0000 -113.14182 -107.79182 5.35000 2.37481 -107.72135 845.94580
|
|
6100.0000 -113.06393 -107.89332 5.17061 2.35913 -107.92560 822.08052
|
|
6105.0000 -112.17494 -106.67558 5.49936 2.34971 -108.04829 792.48957
|
|
6110.0000 -111.77482 -105.58270 6.19211 2.50434 -106.03446 871.78668
|
|
6115.0000 -112.95133 -106.99250 5.95884 2.49265 -106.18670 880.72465
|
|
6120.0000 -112.32102 -107.76928 4.55174 2.38067 -107.64502 791.84620
|
|
6125.0000 -111.65907 -107.06180 4.59727 2.40050 -107.38675 825.89508
|
|
6130.0000 -112.02002 -106.01291 6.00711 2.48678 -106.26307 877.77136
|
|
6135.0000 -110.90822 -106.07118 4.83705 2.52214 -105.80257 909.38645
|
|
6140.0000 -113.27208 -108.98504 4.28705 2.42186 -107.10857 859.48026
|
|
6145.0000 -113.31203 -107.54338 5.76865 2.38025 -107.65055 821.95152
|
|
6150.0000 -112.53673 -107.45996 5.07677 2.34945 -108.05169 788.56057
|
|
6155.0000 -112.77526 -107.81745 4.95781 2.39800 -107.41933 862.32201
|
|
6160.0000 -112.24800 -106.87224 5.37576 2.45083 -106.73126 861.28506
|
|
6165.0000 -112.13845 -107.20517 4.93327 2.49715 -106.12806 921.33370
|
|
6170.0000 -111.41568 -106.47757 4.93811 2.39702 -107.43210 859.33649
|
|
6175.0000 -112.39529 -105.99867 6.39661 2.54597 -105.49227 946.21526
|
|
6180.0000 -111.58617 -106.69555 4.89061 2.45424 -106.68693 919.85528
|
|
6185.0000 -110.47470 -105.56708 4.90761 2.51822 -105.85366 891.96001
|
|
6190.0000 -112.55690 -107.28370 5.27320 2.47552 -106.40974 876.21019
|
|
6195.0000 -112.18780 -107.12948 5.05833 2.50961 -105.96584 863.95703
|
|
6200.0000 -110.48965 -105.18363 5.30602 2.49184 -106.19715 915.66946
|
|
6205.0000 -110.86604 -105.89021 4.97583 2.49784 -106.11904 910.36453
|
|
6210.0000 -111.66388 -106.03515 5.62873 2.49133 -106.20382 872.10129
|
|
6215.0000 -111.01553 -105.48572 5.52981 2.54114 -105.55508 928.45596
|
|
6220.0000 -112.23502 -106.80744 5.42757 2.44796 -106.76870 855.52821
|
|
6225.0000 -111.64203 -106.27080 5.37123 2.41749 -107.16546 801.24867
|
|
6230.0000 -111.70738 -105.77723 5.93016 2.50433 -106.03449 895.51891
|
|
6235.0000 -110.97217 -105.87301 5.09916 2.52793 -105.72720 900.59865
|
|
6240.0000 -110.76563 -104.99533 5.77030 2.61641 -104.57483 976.45730
|
|
6245.0000 -111.13483 -105.04495 6.08988 2.53866 -105.58745 913.66605
|
|
6250.0000 -111.06559 -104.53275 6.53284 2.55573 -105.36511 976.27522
|
|
MELTING PROCESS: loop number 26 T-loop= 910.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 910.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.15151 0.69217 -3.86766
|
|
force_rgl> df(natom) 1.31869 2.28706 1.93978
|
|
6255.0000 -111.06241 -105.08588 5.97653 2.54664 -105.48349 984.73395
|
|
6260.0000 -110.18256 -104.48713 5.69542 2.64922 -104.14751 1006.18675
|
|
6265.0000 -111.21267 -104.09034 7.12233 2.63034 -104.39348 1048.00216
|
|
6270.0000 -109.65741 -102.81814 6.83927 2.71132 -103.33873 1067.55887
|
|
6275.0000 -110.74195 -103.95325 6.78870 2.75414 -102.78116 1063.53241
|
|
6280.0000 -112.39463 -106.09444 6.30019 2.54638 -105.48696 969.04425
|
|
6285.0000 -111.38015 -106.62573 4.75442 2.45555 -106.66978 894.04501
|
|
6290.0000 -111.84124 -106.51987 5.32137 2.52099 -105.81756 996.30442
|
|
6295.0000 -111.48949 -105.71371 5.77578 2.50341 -106.04646 912.40999
|
|
6300.0000 -111.53397 -105.15161 6.38236 2.51081 -105.95016 919.23084
|
|
6305.0000 -110.67228 -105.29211 5.38017 2.55677 -105.35159 932.59525
|
|
6310.0000 -111.94182 -106.58072 5.36109 2.45104 -106.72862 831.77636
|
|
6315.0000 -110.35486 -105.13096 5.22389 2.46365 -106.56438 842.98785
|
|
6320.0000 -109.84832 -104.54029 5.30803 2.57390 -105.12849 928.72601
|
|
6325.0000 -111.57521 -105.13921 6.43599 2.54375 -105.52120 928.87550
|
|
6330.0000 -112.63957 -107.02166 5.61791 2.52866 -105.71772 917.92654
|
|
6335.0000 -112.11131 -107.16768 4.94363 2.40721 -107.29941 867.80922
|
|
6340.0000 -111.39525 -105.39531 5.99995 2.50554 -106.01883 892.29541
|
|
6345.0000 -110.47574 -103.87169 6.60405 2.60154 -104.76847 987.91980
|
|
6350.0000 -111.08141 -105.93059 5.15082 2.58751 -104.95127 968.70101
|
|
6355.0000 -111.61761 -107.37290 4.24472 2.47714 -106.38870 874.21253
|
|
6360.0000 -111.77305 -107.08447 4.68859 2.39316 -107.48240 857.35751
|
|
6365.0000 -111.26593 -105.92103 5.34490 2.52773 -105.72983 957.59282
|
|
6370.0000 -110.29143 -104.85857 5.43286 2.57948 -105.05577 936.27851
|
|
6375.0000 -110.42739 -105.25525 5.17214 2.53963 -105.57482 908.07958
|
|
6380.0000 -111.14757 -105.23594 5.91164 2.51769 -105.86051 915.20086
|
|
6385.0000 -109.91127 -105.03977 4.87151 2.56400 -105.25740 906.12125
|
|
6390.0000 -111.83615 -106.59266 5.24350 2.53698 -105.60930 938.63942
|
|
6395.0000 -111.77787 -106.74418 5.03370 2.46510 -106.54541 912.28124
|
|
6400.0000 -112.23505 -106.90387 5.33119 2.46435 -106.55528 913.12393
|
|
6405.0000 -111.32313 -106.09018 5.23294 2.49457 -106.16171 927.10940
|
|
6410.0000 -111.28320 -106.00275 5.28045 2.46344 -106.56705 883.18340
|
|
6415.0000 -110.70680 -105.77690 4.92990 2.47061 -106.47369 873.18047
|
|
6420.0000 -111.02431 -105.69515 5.32916 2.52671 -105.74303 917.13664
|
|
6425.0000 -111.53878 -105.48602 6.05276 2.55044 -105.43402 962.40722
|
|
6430.0000 -110.64041 -104.83955 5.80086 2.54752 -105.47211 936.08187
|
|
6435.0000 -110.20218 -104.22821 5.97397 2.59280 -104.88240 937.25966
|
|
6440.0000 -109.90890 -103.27064 6.63826 2.67493 -103.81266 1011.74477
|
|
6445.0000 -110.63013 -103.67492 6.95521 2.63270 -104.36264 1011.93031
|
|
6450.0000 -109.22855 -104.08189 5.14666 2.63691 -104.30787 1009.04569
|
|
6455.0000 -110.02613 -104.72745 5.29869 2.63293 -104.35965 1015.14841
|
|
6460.0000 -110.83027 -103.66794 7.16233 2.66790 -103.90429 1027.73707
|
|
6465.0000 -112.52582 -105.90936 6.61646 2.59933 -104.79726 1021.05022
|
|
6470.0000 -111.36331 -104.75712 6.60619 2.55617 -105.35936 940.83617
|
|
6475.0000 -110.70536 -105.61248 5.09288 2.59352 -104.87296 979.13450
|
|
6480.0000 -111.18539 -104.83702 6.34836 2.62671 -104.44066 1009.82598
|
|
6485.0000 -110.87830 -104.34952 6.52878 2.58108 -105.03494 978.98512
|
|
6490.0000 -109.57496 -103.65609 5.91888 2.62590 -104.45130 1018.71476
|
|
6495.0000 -111.02998 -105.17967 5.85031 2.60315 -104.74758 1010.81704
|
|
6500.0000 -110.05854 -104.28992 5.76863 2.62867 -104.41521 1003.01145
|
|
MELTING PROCESS: loop number 27 T-loop= 935.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 935.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.38429 -1.18575 -0.75877
|
|
force_rgl> df(natom) 4.27550 -0.31066 0.00424
|
|
6505.0000 -111.43540 -106.41097 5.02443 2.54974 -105.44314 931.92426
|
|
6510.0000 -111.94152 -106.34440 5.59712 2.50334 -106.04738 927.54413
|
|
6515.0000 -112.19316 -106.86717 5.32599 2.44360 -106.82544 878.23689
|
|
6520.0000 -110.07266 -105.22878 4.84388 2.56131 -105.29245 954.82135
|
|
6525.0000 -109.71465 -104.70987 5.00478 2.62591 -104.45115 996.57340
|
|
6530.0000 -110.34221 -104.87177 5.47044 2.62734 -104.43246 996.15547
|
|
6535.0000 -112.22464 -105.25557 6.96907 2.59318 -104.87738 953.16133
|
|
6540.0000 -111.19509 -104.36276 6.83234 2.58768 -104.94900 967.71567
|
|
6545.0000 -111.83683 -106.25996 5.57687 2.51104 -105.94719 909.36858
|
|
6550.0000 -112.29454 -105.85539 6.43915 2.50168 -106.06904 922.29052
|
|
6555.0000 -110.08544 -104.41033 5.67511 2.57300 -105.14024 972.67027
|
|
6560.0000 -111.99339 -107.06427 4.92912 2.49768 -106.12112 954.96907
|
|
6565.0000 -112.51320 -106.57806 5.93514 2.42142 -107.11433 887.77131
|
|
6570.0000 -112.96827 -106.84315 6.12512 2.46473 -106.55032 876.38617
|
|
6575.0000 -111.78090 -106.95256 4.82834 2.44061 -106.86445 849.11651
|
|
6580.0000 -111.05117 -104.95294 6.09823 2.46666 -106.52516 899.94261
|
|
6585.0000 -110.03911 -103.28825 6.75085 2.68239 -103.71555 1069.88427
|
|
6590.0000 -111.10903 -105.94311 5.16592 2.60081 -104.77799 971.92607
|
|
6595.0000 -112.32175 -106.54467 5.77708 2.50044 -106.08516 926.29749
|
|
6600.0000 -110.77357 -106.22803 4.54554 2.47815 -106.37551 865.51110
|
|
6605.0000 -109.89287 -103.51071 6.38216 2.48746 -106.25431 912.41227
|
|
6610.0000 -111.55742 -105.36248 6.19494 2.63264 -104.36352 992.40458
|
|
6615.0000 -111.10757 -105.77910 5.32847 2.62070 -104.51901 1004.70517
|
|
6620.0000 -112.02765 -105.66902 6.35864 2.53285 -105.66308 933.25207
|
|
6625.0000 -110.28417 -105.01672 5.26745 2.55721 -105.34586 949.82483
|
|
6630.0000 -110.97940 -105.11770 5.86170 2.56463 -105.24926 930.99166
|
|
6635.0000 -111.70929 -106.07327 5.63603 2.51220 -105.93204 914.40971
|
|
6640.0000 -111.38173 -105.43220 5.94952 2.50915 -105.97177 906.61986
|
|
6645.0000 -111.26199 -106.73046 4.53153 2.45003 -106.74174 833.28281
|
|
6650.0000 -111.36333 -104.67507 6.68826 2.50024 -106.08777 939.78524
|
|
6655.0000 -109.62192 -104.48076 5.14116 2.60212 -104.76097 972.54887
|
|
6660.0000 -110.40421 -104.74284 5.66137 2.65084 -104.12647 1018.68273
|
|
6665.0000 -110.47354 -105.39927 5.07427 2.58079 -105.03879 978.73873
|
|
6670.0000 -112.04887 -106.63952 5.40934 2.48249 -106.31904 882.95488
|
|
6675.0000 -111.87507 -106.69451 5.18055 2.48001 -106.35127 890.08629
|
|
6680.0000 -110.77611 -104.55838 6.21773 2.48624 -106.27018 879.87216
|
|
6685.0000 -112.33444 -106.21290 6.12154 2.51723 -105.86652 946.99290
|
|
6690.0000 -112.24474 -106.87830 5.36644 2.41217 -107.23484 853.70786
|
|
6695.0000 -111.30812 -105.99425 5.31387 2.51869 -105.84747 891.04199
|
|
6700.0000 -110.97288 -104.24162 6.73127 2.57709 -105.08693 944.81483
|
|
6705.0000 -109.58776 -103.61553 5.97223 2.64606 -104.18867 976.61288
|
|
6710.0000 -110.84467 -106.06104 4.78363 2.65787 -104.03491 1034.71268
|
|
6715.0000 -110.78642 -106.49720 4.28922 2.47933 -106.36015 866.08674
|
|
6720.0000 -112.92542 -105.75602 7.16940 2.48020 -106.34885 882.51495
|
|
6725.0000 -112.25300 -106.53558 5.71742 2.46793 -106.50859 917.85864
|
|
6730.0000 -110.00312 -104.76700 5.23612 2.51662 -105.87452 925.69388
|
|
6735.0000 -112.23868 -107.48977 4.74891 2.49158 -106.20065 937.20873
|
|
6740.0000 -112.07550 -107.62056 4.45494 2.45637 -106.65920 873.91688
|
|
6745.0000 -111.14710 -106.30834 4.83877 2.41929 -107.14209 860.65700
|
|
6750.0000 -111.63393 -105.87834 5.75559 2.47846 -106.37141 860.98621
|
|
MELTING PROCESS: loop number 28 T-loop= 960.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 960.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.83535 1.50829 0.64767
|
|
force_rgl> df(natom) -2.15593 -2.43593 0.23278
|
|
6755.0000 -111.49421 -105.31485 6.17936 2.47105 -106.46791 906.68231
|
|
6760.0000 -110.23740 -105.05292 5.18448 2.60375 -104.73971 996.98433
|
|
6765.0000 -110.74623 -105.24888 5.49735 2.60431 -104.73249 947.43567
|
|
6770.0000 -112.82555 -105.89769 6.92786 2.52465 -105.76989 922.02478
|
|
6775.0000 -111.73389 -105.82769 5.90620 2.47616 -106.40144 871.54319
|
|
6780.0000 -109.53757 -103.93412 5.60345 2.56550 -105.23786 952.37721
|
|
6785.0000 -108.93030 -103.01775 5.91255 2.69078 -103.60627 1058.24776
|
|
6790.0000 -108.74197 -102.22929 6.51268 2.78909 -102.32595 1126.50808
|
|
6795.0000 -110.22134 -104.81795 5.40338 2.68096 -103.73415 1007.31390
|
|
6800.0000 -110.77470 -105.87996 4.89474 2.58592 -104.97191 983.21462
|
|
6805.0000 -112.04573 -105.93714 6.10859 2.53930 -105.57910 905.20812
|
|
6810.0000 -109.98209 -103.85070 6.13138 2.60607 -104.70948 991.70482
|
|
6815.0000 -110.12891 -103.97135 6.15756 2.67891 -103.76089 1044.61016
|
|
6820.0000 -110.85720 -104.39442 6.46278 2.61867 -104.54544 981.13069
|
|
6825.0000 -110.89047 -104.33222 6.55825 2.67703 -103.78532 1032.83262
|
|
6830.0000 -111.03084 -104.42539 6.60545 2.58493 -104.98484 948.67816
|
|
6835.0000 -110.43358 -104.58606 5.84752 2.59889 -104.80297 971.55351
|
|
6840.0000 -111.24866 -105.96759 5.28107 2.54824 -105.46265 940.27360
|
|
6845.0000 -111.10830 -105.45889 5.64941 2.52866 -105.71762 913.44166
|
|
6850.0000 -111.21316 -104.49800 6.71516 2.58992 -104.91986 992.54901
|
|
6855.0000 -111.60179 -104.42797 7.17382 2.61162 -104.63718 964.33634
|
|
6860.0000 -111.14265 -104.93247 6.21018 2.63005 -104.39727 974.42147
|
|
6865.0000 -109.72868 -103.03792 6.69076 2.67594 -103.79959 1067.91893
|
|
6870.0000 -110.65055 -104.71487 5.93568 2.64318 -104.22622 1031.27843
|
|
6875.0000 -110.28822 -103.62897 6.65925 2.62257 -104.49466 1016.95480
|
|
6880.0000 -110.66922 -103.99517 6.67405 2.63433 -104.34151 1061.77164
|
|
6885.0000 -109.82258 -104.70119 5.12139 2.60548 -104.71726 989.79235
|
|
6890.0000 -110.95049 -104.46589 6.48460 2.69162 -103.59537 1050.25876
|
|
6895.0000 -110.29348 -104.11096 6.18252 2.63785 -104.29568 1005.09218
|
|
6900.0000 -109.60809 -103.82646 5.78164 2.59280 -104.88233 971.08090
|
|
6905.0000 -109.43757 -102.53018 6.90739 2.67824 -103.76955 1042.24405
|
|
6910.0000 -108.99663 -103.63603 5.36060 2.69368 -103.56850 1031.24908
|
|
6915.0000 -110.61702 -104.73120 5.88582 2.62673 -104.44048 973.37203
|
|
6920.0000 -110.60370 -105.20753 5.39617 2.61188 -104.63390 988.55822
|
|
6925.0000 -110.31480 -104.45625 5.85855 2.60186 -104.76441 1008.15862
|
|
6930.0000 -110.84584 -104.80565 6.04018 2.57518 -105.11183 976.88607
|
|
6935.0000 -111.40137 -106.32491 5.07645 2.54154 -105.54999 928.30135
|
|
6940.0000 -111.59310 -105.74749 5.84560 2.50014 -106.08914 877.86630
|
|
6945.0000 -110.88948 -105.14028 5.74921 2.56466 -105.24882 958.67646
|
|
6950.0000 -112.11760 -105.43965 6.67795 2.52962 -105.70522 926.59366
|
|
6955.0000 -109.60742 -103.37910 6.22832 2.61518 -104.59088 1001.15718
|
|
6960.0000 -111.82878 -105.64234 6.18644 2.62835 -104.41940 967.41822
|
|
6965.0000 -110.51886 -102.83012 7.68874 2.67543 -103.80625 1040.81773
|
|
6970.0000 -111.20838 -104.53321 6.67517 2.66411 -103.95358 1022.68057
|
|
6975.0000 -110.09616 -103.75315 6.34302 2.61489 -104.59463 971.23947
|
|
6980.0000 -111.34606 -106.05292 5.29314 2.57122 -105.16344 961.92443
|
|
6985.0000 -111.05028 -105.06906 5.98121 2.57061 -105.17135 964.72558
|
|
6990.0000 -109.68116 -103.93727 5.74389 2.59975 -104.79188 990.93728
|
|
6995.0000 -110.22562 -104.38771 5.83790 2.59257 -104.88536 966.08994
|
|
7000.0000 -111.79305 -106.05817 5.73488 2.62835 -104.41930 1020.58619
|
|
MELTING PROCESS: loop number 29 T-loop= 985.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 985.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.29875 1.65256 -3.40644
|
|
force_rgl> df(natom) 0.95269 2.85688 -0.98508
|
|
7005.0000 -112.18165 -106.60785 5.57380 2.48992 -106.22225 959.86315
|
|
7010.0000 -111.50950 -106.07075 5.43875 2.46463 -106.55153 880.94905
|
|
7015.0000 -112.70306 -107.52893 5.17413 2.42148 -107.11350 879.35546
|
|
7020.0000 -111.71552 -106.24193 5.47359 2.52435 -105.77379 945.00550
|
|
7025.0000 -113.48385 -106.75285 6.73100 2.53081 -105.68973 916.08872
|
|
7030.0000 -110.10690 -104.57466 5.53224 2.53060 -105.69242 943.35224
|
|
7035.0000 -110.90224 -105.44502 5.45721 2.55471 -105.37846 884.41911
|
|
7040.0000 -112.38925 -106.59076 5.79848 2.49360 -106.17422 901.71480
|
|
7045.0000 -110.13261 -104.47996 5.65265 2.51754 -105.86256 918.40675
|
|
7050.0000 -110.68595 -104.39135 6.29460 2.66286 -103.96984 1011.34125
|
|
7055.0000 -111.75723 -105.73706 6.02017 2.55517 -105.37241 929.92366
|
|
7060.0000 -111.60636 -104.31668 7.28968 2.57410 -105.12588 971.16519
|
|
7065.0000 -110.51857 -104.88470 5.63387 2.56985 -105.18126 994.82301
|
|
7070.0000 -110.62488 -105.85432 4.77056 2.55939 -105.31745 943.16047
|
|
7075.0000 -111.32594 -104.85939 6.46656 2.54254 -105.53694 920.10653
|
|
7080.0000 -110.87351 -104.55041 6.32310 2.62416 -104.47388 1033.04498
|
|
7085.0000 -108.82351 -101.81089 7.01262 2.70004 -103.48573 1019.11164
|
|
7090.0000 -110.33632 -104.16570 6.17061 2.77540 -102.50426 1157.29559
|
|
7095.0000 -110.08590 -104.42040 5.66550 2.61643 -104.57462 994.55113
|
|
7100.0000 -111.09987 -105.37701 5.72286 2.57121 -105.16354 963.41353
|
|
7105.0000 -110.77742 -104.89519 5.88223 2.56946 -105.18634 1007.95347
|
|
7110.0000 -111.85752 -106.66247 5.19505 2.56757 -105.21087 961.95377
|
|
7115.0000 -111.88503 -106.25591 5.62913 2.48857 -106.23982 902.75760
|
|
7120.0000 -109.67332 -104.09101 5.58231 2.56406 -105.25670 957.03316
|
|
7125.0000 -110.91053 -104.50718 6.40335 2.58553 -104.97707 922.43066
|
|
7130.0000 -109.36848 -103.82041 5.54807 2.69089 -103.60483 1065.11559
|
|
7135.0000 -111.03750 -105.99246 5.04504 2.64315 -104.22665 1039.12074
|
|
7140.0000 -111.23819 -106.81038 4.42781 2.42165 -107.11129 874.41115
|
|
7145.0000 -110.93293 -106.01820 4.91473 2.43852 -106.89163 853.57345
|
|
7150.0000 -110.41561 -104.30311 6.11251 2.56203 -105.28313 954.81673
|
|
7155.0000 -110.58195 -103.78839 6.79356 2.65608 -104.05819 1036.07466
|
|
7160.0000 -110.22788 -103.69824 6.52965 2.70854 -103.37497 1066.50285
|
|
7165.0000 -109.95187 -103.47733 6.47454 2.68445 -103.68876 1002.03895
|
|
7170.0000 -111.61950 -105.00857 6.61093 2.68248 -103.71437 1058.43284
|
|
7175.0000 -110.82832 -105.46258 5.36574 2.53625 -105.61885 919.26183
|
|
7180.0000 -109.99470 -104.54817 5.44652 2.59492 -104.85479 1000.11151
|
|
7185.0000 -110.96379 -105.05331 5.91048 2.59215 -104.89081 986.51661
|
|
7190.0000 -110.76893 -104.64471 6.12422 2.55021 -105.43707 910.12179
|
|
7195.0000 -111.71373 -104.47259 7.24115 2.64032 -104.26352 994.31592
|
|
7200.0000 -110.84476 -105.69834 5.14643 2.57514 -105.11238 991.94179
|
|
7205.0000 -110.70680 -105.44572 5.26108 2.51341 -105.91625 912.55370
|
|
7210.0000 -111.43367 -106.31902 5.11465 2.49588 -106.14462 933.81398
|
|
7215.0000 -110.54735 -104.48329 6.06406 2.56262 -105.27534 982.78753
|
|
7220.0000 -109.41564 -103.76330 5.65234 2.64283 -104.23080 1011.76540
|
|
7225.0000 -110.25650 -103.36606 6.89045 2.72171 -103.20346 1061.36782
|
|
7230.0000 -108.59285 -102.48943 6.10342 2.73569 -103.02142 1070.93208
|
|
7235.0000 -110.76916 -103.91524 6.85392 2.76800 -102.60066 1117.20246
|
|
7240.0000 -111.33240 -105.05824 6.27416 2.64697 -104.17683 1029.08994
|
|
7245.0000 -111.12314 -105.69209 5.43105 2.54965 -105.44437 943.23085
|
|
7250.0000 -111.50226 -105.39518 6.10708 2.58110 -105.03477 973.81417
|
|
MELTING PROCESS: loop number 30 T-loop= 1010.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1010.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.39990 -2.16432 -0.66697
|
|
force_rgl> df(natom) -0.89093 0.90091 0.61169
|
|
7255.0000 -111.70283 -105.17608 6.52675 2.56510 -105.24311 975.47097
|
|
7260.0000 -112.25071 -106.16061 6.09010 2.54309 -105.52981 935.47999
|
|
7265.0000 -110.26065 -104.36454 5.89611 2.51789 -105.85797 946.70560
|
|
7270.0000 -109.67766 -104.00056 5.67710 2.66317 -103.96588 1007.46573
|
|
7275.0000 -109.82427 -103.00029 6.82398 2.68367 -103.69894 1028.91845
|
|
7280.0000 -110.47808 -104.19601 6.28207 2.62780 -104.42649 988.33798
|
|
7285.0000 -109.49157 -103.34379 6.14778 2.68384 -103.69666 1012.76335
|
|
7290.0000 -111.08012 -104.73096 6.34916 2.66653 -103.92207 997.62232
|
|
7295.0000 -108.94889 -103.17181 5.77707 2.61790 -104.55547 992.08353
|
|
7300.0000 -108.83548 -103.08918 5.74630 2.75947 -102.71168 1129.88602
|
|
7305.0000 -109.01130 -103.10660 5.90469 2.74988 -102.83653 1096.96706
|
|
7310.0000 -110.36781 -102.75864 7.60917 2.72252 -103.19288 1044.19391
|
|
7315.0000 -108.62493 -102.80725 5.81768 2.69349 -103.57095 1026.48526
|
|
7320.0000 -110.70076 -105.17261 5.52816 2.64570 -104.19342 1014.86508
|
|
7325.0000 -110.57003 -104.82852 5.74152 2.59220 -104.89016 1010.52985
|
|
7330.0000 -110.02652 -104.32919 5.69733 2.64692 -104.17751 1008.17691
|
|
7335.0000 -110.91804 -104.77446 6.14358 2.66650 -103.92255 1066.79120
|
|
7340.0000 -109.37871 -102.81832 6.56039 2.67565 -103.80337 1029.08110
|
|
7345.0000 -111.26721 -104.73075 6.53646 2.72691 -103.13575 1077.92509
|
|
7350.0000 -110.18090 -105.87962 4.30128 2.60361 -104.74159 1027.35523
|
|
7355.0000 -110.40569 -105.10744 5.29825 2.53300 -105.66112 943.89367
|
|
7360.0000 -109.57710 -103.96701 5.61009 2.59426 -104.86337 976.91350
|
|
7365.0000 -111.33798 -104.63464 6.70334 2.59911 -104.80021 982.74789
|
|
7370.0000 -110.20922 -104.25113 5.95809 2.67484 -103.81388 1054.69834
|
|
7375.0000 -111.32306 -104.65618 6.66688 2.66617 -103.92675 1061.28695
|
|
7380.0000 -111.12292 -105.34061 5.78231 2.62360 -104.48118 1039.53255
|
|
7385.0000 -112.10854 -106.46767 5.64087 2.53566 -105.62653 934.33814
|
|
7390.0000 -109.54502 -103.52361 6.02141 2.60575 -104.71373 1013.72905
|
|
7395.0000 -111.49113 -105.76800 5.72313 2.61753 -104.56026 1012.06638
|
|
7400.0000 -110.99082 -105.39902 5.59180 2.57406 -105.12635 970.60788
|
|
7405.0000 -110.12632 -103.70214 6.42419 2.54759 -105.47112 950.01508
|
|
7410.0000 -109.60254 -102.62506 6.97749 2.75178 -102.81181 1121.45094
|
|
7415.0000 -108.43336 -102.53287 5.90049 2.81157 -102.03318 1143.86582
|
|
7420.0000 -109.14014 -101.92415 7.21599 2.81708 -101.96136 1077.31701
|
|
7425.0000 -110.35954 -103.69824 6.66130 2.78107 -102.43043 1150.26652
|
|
7430.0000 -109.81281 -104.22033 5.59248 2.59840 -104.80938 973.49180
|
|
7435.0000 -111.14820 -104.15081 6.99739 2.65847 -104.02715 1048.55556
|
|
7440.0000 -108.54532 -102.09529 6.45003 2.76988 -102.57614 1107.21894
|
|
7445.0000 -108.02081 -102.47276 5.54805 2.74032 -102.96107 1087.57963
|
|
7450.0000 -109.50275 -103.15885 6.34390 2.79764 -102.21457 1110.24171
|
|
7455.0000 -110.80618 -104.14684 6.65934 2.74165 -102.94380 1077.05765
|
|
7460.0000 -110.97738 -104.17378 6.80359 2.66154 -103.98711 988.79183
|
|
7465.0000 -111.39915 -104.47215 6.92700 2.65152 -104.11757 1031.15823
|
|
7470.0000 -110.65540 -105.09260 5.56280 2.57450 -105.12071 982.05769
|
|
7475.0000 -110.54769 -104.62884 5.91885 2.60743 -104.69182 983.12513
|
|
7480.0000 -110.04145 -104.28140 5.76006 2.60479 -104.72620 989.11960
|
|
7485.0000 -109.21216 -101.52010 7.69206 2.77225 -102.54521 1129.43223
|
|
7490.0000 -109.82195 -103.58708 6.23486 2.75495 -102.77052 1094.58612
|
|
7495.0000 -111.90520 -105.69294 6.21226 2.65803 -104.03283 1019.42772
|
|
7500.0000 -111.26259 -105.27107 5.99152 2.54721 -105.47607 958.71818
|
|
MELTING PROCESS: loop number 31 T-loop= 1035.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1035.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.40694 0.93716 -0.58992
|
|
force_rgl> df(natom) -2.54504 -0.74778 -3.03953
|
|
7505.0000 -109.38442 -103.71928 5.66514 2.59213 -104.89102 972.42440
|
|
7510.0000 -108.86487 -102.32016 6.54470 2.73732 -103.00022 1085.49606
|
|
7515.0000 -108.29025 -99.61234 8.67791 2.84471 -101.60160 1138.15774
|
|
7520.0000 -109.65070 -103.37361 6.27709 2.85590 -101.45577 1198.74308
|
|
7525.0000 -108.82264 -103.51031 5.31233 2.65455 -104.07820 1046.23541
|
|
7530.0000 -109.34358 -103.30242 6.04116 2.73562 -103.02237 1137.45523
|
|
7535.0000 -109.57904 -102.88113 6.69791 2.73019 -103.09297 1091.23571
|
|
7540.0000 -110.96850 -102.85252 8.11599 2.71214 -103.32812 1017.50577
|
|
7545.0000 -110.87162 -103.27570 7.59592 2.73481 -103.03281 1104.18596
|
|
7550.0000 -108.48204 -102.96842 5.51362 2.69865 -103.50379 1030.51085
|
|
7555.0000 -109.86705 -102.19310 7.67395 2.75040 -102.82982 1076.04635
|
|
7560.0000 -110.03116 -103.03863 6.99253 2.77124 -102.55838 1117.99786
|
|
7565.0000 -109.19257 -103.61058 5.58199 2.75692 -102.74496 1091.29363
|
|
7570.0000 -109.55220 -104.18035 5.37185 2.64160 -104.24675 956.35074
|
|
7575.0000 -108.10288 -101.42314 6.67974 2.77309 -102.53432 1099.14240
|
|
7580.0000 -111.32620 -104.63594 6.69026 2.74667 -102.87837 1059.34770
|
|
7585.0000 -110.24971 -104.09424 6.15547 2.60932 -104.66723 996.62811
|
|
7590.0000 -111.91311 -105.90076 6.01235 2.51438 -105.90367 918.02160
|
|
7595.0000 -111.13777 -104.52450 6.61326 2.59448 -104.86051 979.17411
|
|
7600.0000 -109.49556 -103.25880 6.23676 2.64958 -104.14292 975.13246
|
|
7605.0000 -108.46506 -101.60987 6.85519 2.78161 -102.42335 1075.87875
|
|
7610.0000 -109.54035 -101.96627 7.57408 2.81639 -101.97038 1111.86494
|
|
7615.0000 -109.07742 -101.03711 8.04031 2.83480 -101.73068 1173.92313
|
|
7620.0000 -107.17158 -101.14808 6.02350 2.84049 -101.65656 1159.73049
|
|
7625.0000 -111.08590 -103.42518 7.66072 2.76076 -102.69487 1105.03192
|
|
7630.0000 -110.34463 -103.21635 7.12829 2.71916 -103.23667 1116.33131
|
|
7635.0000 -110.56974 -104.63198 5.93776 2.65316 -104.09629 1020.72909
|
|
7640.0000 -109.84024 -102.59356 7.24668 2.64375 -104.21877 1032.78046
|
|
7645.0000 -108.78514 -102.59490 6.19024 2.74460 -102.90539 1091.61893
|
|
7650.0000 -109.73172 -103.07115 6.66057 2.72846 -103.11553 1047.91406
|
|
7655.0000 -109.56540 -102.66267 6.90273 2.77175 -102.55174 1145.41582
|
|
7660.0000 -107.98093 -101.37692 6.60401 2.78362 -102.39712 1099.38520
|
|
7665.0000 -110.32983 -103.07825 7.25158 2.71250 -103.32341 1088.17052
|
|
7670.0000 -111.76114 -105.38104 6.38010 2.62865 -104.41548 995.72033
|
|
7675.0000 -111.10811 -104.52271 6.58539 2.60229 -104.75877 996.35490
|
|
7680.0000 -110.72089 -105.87416 4.84673 2.55288 -105.40219 935.89748
|
|
7685.0000 -112.13813 -105.78264 6.35549 2.54431 -105.51385 936.22586
|
|
7690.0000 -111.86133 -106.04923 5.81210 2.50258 -106.05731 925.45844
|
|
7695.0000 -111.63833 -104.51056 7.12777 2.54587 -105.49348 934.26628
|
|
7700.0000 -109.15503 -102.15161 7.00343 2.65558 -104.06466 1018.81231
|
|
7705.0000 -108.42836 -101.67331 6.75506 2.78036 -102.43969 1125.10064
|
|
7710.0000 -108.79419 -103.62047 5.17372 2.73958 -102.97073 1077.29901
|
|
7715.0000 -110.91436 -104.25586 6.65850 2.63401 -104.34558 1017.73890
|
|
7720.0000 -109.78856 -103.80862 5.97994 2.70910 -103.36769 1093.43520
|
|
7725.0000 -108.94429 -103.90836 5.03593 2.74305 -102.92549 1083.93139
|
|
7730.0000 -110.19723 -103.91570 6.28153 2.76615 -102.62475 1132.47959
|
|
7735.0000 -110.60983 -103.37162 7.23820 2.69423 -103.56130 1070.13975
|
|
7740.0000 -111.09315 -103.98511 7.10804 2.72966 -103.09987 1051.02173
|
|
7745.0000 -110.08428 -104.03294 6.05134 2.67238 -103.84594 1045.85627
|
|
7750.0000 -109.61584 -103.48890 6.12695 2.66663 -103.92082 1025.92760
|
|
MELTING PROCESS: loop number 32 T-loop= 1060.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1060.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.67071 -1.97860 1.39366
|
|
force_rgl> df(natom) 2.54649 -3.18173 -2.22232
|
|
7755.0000 -110.70742 -104.45096 6.25646 2.63422 -104.34287 1020.38804
|
|
7760.0000 -110.01882 -103.67168 6.34714 2.64475 -104.20577 1029.86812
|
|
7765.0000 -108.75350 -102.30507 6.44843 2.66414 -103.95326 1015.18600
|
|
7770.0000 -109.23938 -101.83178 7.40761 2.80897 -102.06697 1149.12863
|
|
7775.0000 -110.70273 -105.77909 4.92365 2.66823 -103.90003 1033.77149
|
|
7780.0000 -111.96566 -105.85916 6.10651 2.50330 -106.04795 927.04974
|
|
7785.0000 -109.75668 -104.69111 5.06557 2.55186 -105.41557 966.00858
|
|
7790.0000 -110.57443 -103.67863 6.89580 2.60309 -104.74836 1009.03071
|
|
7795.0000 -108.94874 -102.29492 6.65382 2.76483 -102.64191 1134.05907
|
|
7800.0000 -109.71750 -103.53821 6.17929 2.71337 -103.31213 1124.01641
|
|
7805.0000 -110.09574 -104.45246 5.64328 2.65271 -104.10206 1033.46928
|
|
7810.0000 -109.02523 -103.27840 5.74683 2.71586 -103.27968 1043.43463
|
|
7815.0000 -108.60494 -102.43383 6.17111 2.76851 -102.59396 1079.24768
|
|
7820.0000 -110.48208 -104.81479 5.66730 2.67318 -103.83555 1047.82002
|
|
7825.0000 -109.99893 -103.69886 6.30008 2.62339 -104.48400 974.78999
|
|
7830.0000 -108.75641 -102.56874 6.18766 2.72828 -103.11790 1082.22801
|
|
7835.0000 -111.45044 -104.48038 6.97006 2.70574 -103.41152 1072.31592
|
|
7840.0000 -107.60440 -101.54601 6.05839 2.74579 -102.88980 1135.74139
|
|
7845.0000 -109.37500 -104.10560 5.26940 2.72857 -103.11416 1064.87767
|
|
7850.0000 -110.30512 -104.04838 6.25674 2.67209 -103.84964 1049.72612
|
|
7855.0000 -109.58789 -104.12144 5.46645 2.66330 -103.96419 982.15253
|
|
7860.0000 -109.69554 -103.16973 6.52581 2.70614 -103.40622 1061.31609
|
|
7865.0000 -111.11914 -105.62406 5.49508 2.62131 -104.51099 974.33497
|
|
7870.0000 -111.47033 -106.16887 5.30145 2.51654 -105.87551 872.47330
|
|
7875.0000 -109.62734 -102.90391 6.72343 2.65033 -104.13308 990.76054
|
|
7880.0000 -110.39707 -103.38421 7.01287 2.75989 -102.70619 1055.17228
|
|
7885.0000 -110.48859 -103.37817 7.11042 2.73803 -102.99089 1107.23439
|
|
7890.0000 -110.66144 -104.35395 6.30749 2.68494 -103.68240 1064.75729
|
|
7895.0000 -109.60876 -103.17905 6.42971 2.67944 -103.75398 1029.19465
|
|
7900.0000 -110.90035 -103.30828 7.59207 2.71542 -103.28536 1086.28826
|
|
7905.0000 -108.90254 -101.87213 7.03040 2.72647 -103.14146 1080.93545
|
|
7910.0000 -111.09567 -103.67859 7.41708 2.72407 -103.17272 1132.26715
|
|
7915.0000 -111.29015 -105.26435 6.02580 2.60306 -104.74869 1026.92733
|
|
7920.0000 -110.79084 -104.96753 5.82330 2.53813 -105.59439 932.16083
|
|
7925.0000 -109.00092 -101.62129 7.37963 2.70046 -103.48024 1051.80533
|
|
7930.0000 -108.64936 -102.83316 5.81619 2.80576 -102.10883 1084.81502
|
|
7935.0000 -111.56367 -104.23201 7.33166 2.68740 -103.65034 1052.77547
|
|
7940.0000 -108.83449 -102.34754 6.48695 2.70794 -103.38280 1077.18926
|
|
7945.0000 -108.20882 -102.45013 5.75869 2.75300 -102.79601 1128.71301
|
|
7950.0000 -109.81389 -103.39308 6.42081 2.74287 -102.92794 1068.19617
|
|
7955.0000 -107.90819 -101.34548 6.56270 2.77276 -102.53864 1084.23292
|
|
7960.0000 -108.75973 -101.00174 7.75799 2.89981 -100.88392 1221.55550
|
|
7965.0000 -111.32575 -104.42290 6.90285 2.75703 -102.74353 1113.69070
|
|
7970.0000 -110.20084 -104.69843 5.50241 2.64953 -104.14356 1033.48059
|
|
7975.0000 -108.87744 -102.14146 6.73598 2.75399 -102.78308 1107.97903
|
|
7980.0000 -109.71409 -103.97453 5.73955 2.74653 -102.88028 1107.51222
|
|
7985.0000 -110.38781 -105.36338 5.02443 2.61341 -104.61398 996.56218
|
|
7990.0000 -109.89783 -104.25990 5.63794 2.60904 -104.67089 1006.28137
|
|
7995.0000 -109.23946 -104.56901 4.67045 2.61406 -104.60551 1010.57517
|
|
8000.0000 -110.12481 -103.93416 6.19065 2.69522 -103.54852 1054.64680
|
|
MELTING PROCESS: loop number 33 T-loop= 1085.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1085.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.90581 -1.43796 2.10928
|
|
force_rgl> df(natom) 0.86145 0.12567 -1.11055
|
|
8005.0000 -108.02081 -101.48379 6.53703 2.79031 -102.31006 1105.33689
|
|
8010.0000 -107.55627 -101.50137 6.05490 2.89381 -100.96205 1187.10100
|
|
8015.0000 -109.82584 -102.92013 6.90571 2.76623 -102.62369 1117.70707
|
|
8020.0000 -109.96376 -102.85334 7.11042 2.75953 -102.71088 1095.29952
|
|
8025.0000 -109.41991 -102.33335 7.08656 2.83039 -101.78806 1166.48827
|
|
8030.0000 -108.45673 -101.61084 6.84589 2.79474 -102.25235 1174.41061
|
|
8035.0000 -108.46538 -101.61157 6.85381 2.88862 -101.02964 1164.90341
|
|
8040.0000 -109.11449 -103.26885 5.84564 2.74753 -102.86716 1077.15165
|
|
8045.0000 -110.54848 -104.41525 6.13322 2.61267 -104.62361 941.16045
|
|
8050.0000 -110.11797 -103.48089 6.63708 2.69209 -103.58921 1057.36944
|
|
8055.0000 -110.07949 -103.17291 6.90658 2.75830 -102.72688 1081.78461
|
|
8060.0000 -111.18987 -103.11822 8.07165 2.70235 -103.45556 1089.67803
|
|
8065.0000 -108.55509 -102.08389 6.47120 2.76162 -102.68368 1090.09213
|
|
8070.0000 -111.44512 -104.83314 6.61197 2.68951 -103.62286 1040.77592
|
|
8075.0000 -109.68482 -102.70962 6.97520 2.78387 -102.39398 1134.17118
|
|
8080.0000 -109.55118 -104.30202 5.24916 2.68374 -103.69804 1047.91636
|
|
8085.0000 -109.58132 -102.67373 6.90759 2.76692 -102.61462 1103.46023
|
|
8090.0000 -109.35899 -102.77152 6.58747 2.78911 -102.32568 1104.29888
|
|
8095.0000 -108.52029 -103.33291 5.18739 2.74147 -102.94616 1079.14078
|
|
8100.0000 -108.79480 -103.41756 5.37724 2.71860 -103.24402 1027.08900
|
|
8105.0000 -109.67084 -102.28544 7.38540 2.78226 -102.41486 1113.19445
|
|
8110.0000 -108.70168 -102.95300 5.74868 2.75601 -102.75680 1095.29963
|
|
8115.0000 -109.01025 -103.28321 5.72704 2.74344 -102.92041 1098.70231
|
|
8120.0000 -109.21244 -100.99751 8.21493 2.71296 -103.31744 1064.29640
|
|
8125.0000 -108.83331 -101.88384 6.94947 2.84123 -101.64688 1216.67999
|
|
8130.0000 -111.20471 -104.19975 7.00496 2.76775 -102.60387 1131.09981
|
|
8135.0000 -112.05572 -105.90801 6.14770 2.55550 -105.36814 952.78082
|
|
8140.0000 -108.00871 -102.24503 5.76368 2.69721 -103.52256 1087.62678
|
|
8145.0000 -109.76743 -102.98638 6.78106 2.76273 -102.66921 1114.18641
|
|
8150.0000 -109.07015 -102.25818 6.81197 2.77683 -102.48561 1113.05718
|
|
8155.0000 -110.50711 -104.74862 5.75850 2.63774 -104.29701 1019.79644
|
|
8160.0000 -109.45822 -103.10583 6.35239 2.63786 -104.29549 975.38278
|
|
8165.0000 -109.67772 -103.00190 6.67582 2.68573 -103.67206 1066.72009
|
|
8170.0000 -107.24482 -102.06442 5.18041 2.75864 -102.72251 1088.81220
|
|
8175.0000 -107.96941 -101.51528 6.45413 2.86144 -101.38367 1152.73069
|
|
8180.0000 -107.58383 -101.99084 5.59299 2.82035 -101.91879 1120.70802
|
|
8185.0000 -110.93680 -104.83983 6.09697 2.69104 -103.60291 1047.85570
|
|
8190.0000 -108.53726 -102.15452 6.38274 2.71703 -103.26445 1069.43009
|
|
8195.0000 -110.48005 -104.82279 5.65726 2.65090 -104.12566 974.75100
|
|
8200.0000 -111.33220 -105.34956 5.98263 2.58128 -105.03233 941.88184
|
|
8205.0000 -110.88073 -106.06080 4.81993 2.53459 -105.64049 902.42886
|
|
8210.0000 -110.87153 -103.86759 7.00394 2.63485 -104.33470 1032.41654
|
|
8215.0000 -109.78953 -103.35960 6.42993 2.66931 -103.88595 1057.20565
|
|
8220.0000 -109.99548 -102.44726 7.54822 2.72869 -103.11255 1076.80777
|
|
8225.0000 -108.37012 -101.62791 6.74221 2.72554 -103.15353 1098.36004
|
|
8230.0000 -109.36199 -103.46629 5.89570 2.81738 -101.95748 1158.29723
|
|
8235.0000 -109.90635 -102.32569 7.58066 2.73567 -103.02161 1082.62992
|
|
8240.0000 -108.89605 -102.28607 6.60998 2.78115 -102.42939 1094.20695
|
|
8245.0000 -108.57778 -102.50564 6.07214 2.77413 -102.52077 1139.47847
|
|
8250.0000 -110.52507 -104.37459 6.15048 2.70203 -103.45976 1089.56020
|
|
MELTING PROCESS: loop number 34 T-loop= 1110.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1110.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.20277 3.16857 -0.76685
|
|
force_rgl> df(natom) 3.52095 2.76890 -0.99966
|
|
8255.0000 -110.28235 -104.16842 6.11393 2.65660 -104.05142 1028.21102
|
|
8260.0000 -109.62083 -103.93237 5.68846 2.68069 -103.73769 1052.26240
|
|
8265.0000 -107.91557 -101.93587 5.97970 2.76500 -102.63973 1058.68743
|
|
8270.0000 -107.37241 -102.13402 5.23839 2.79949 -102.19052 1149.19907
|
|
8275.0000 -108.76049 -101.79728 6.96321 2.80544 -102.11306 1092.75144
|
|
8280.0000 -107.33227 -100.18668 7.14560 2.87756 -101.17370 1216.33940
|
|
8285.0000 -110.13185 -103.29497 6.83688 2.83004 -101.79266 1180.94292
|
|
8290.0000 -109.86202 -104.43626 5.42577 2.77152 -102.55472 1111.22990
|
|
8295.0000 -110.53259 -105.02522 5.50737 2.64545 -104.19663 987.90204
|
|
8300.0000 -111.65304 -104.15171 7.50133 2.58768 -104.94907 965.02887
|
|
8305.0000 -110.56203 -104.17940 6.38264 2.58146 -105.02997 944.07870
|
|
8310.0000 -109.85679 -102.22051 7.63628 2.72911 -103.10704 1086.74834
|
|
8315.0000 -108.38306 -101.58312 6.79994 2.77362 -102.52742 1144.53834
|
|
8320.0000 -107.91716 -99.37192 8.54524 2.90775 -100.78061 1221.29460
|
|
8325.0000 -107.87355 -100.52781 7.34575 2.92299 -100.58210 1188.24157
|
|
8330.0000 -110.13134 -103.90768 6.22366 2.81673 -101.96600 1143.66531
|
|
8335.0000 -111.83957 -105.42471 6.41486 2.59049 -104.91237 1008.41951
|
|
8340.0000 -109.96334 -102.44147 7.52187 2.69382 -103.56672 1027.96245
|
|
8345.0000 -110.23998 -104.35838 5.88161 2.70057 -103.47872 1028.51771
|
|
8350.0000 -110.04383 -104.63435 5.40948 2.63888 -104.28222 957.03592
|
|
8355.0000 -108.75506 -102.36700 6.38806 2.75998 -102.70502 1124.86134
|
|
8360.0000 -109.92387 -102.24099 7.68288 2.77617 -102.49425 1101.74660
|
|
8365.0000 -109.20223 -101.44299 7.75924 2.78644 -102.36041 1161.30601
|
|
8370.0000 -110.03397 -103.49785 6.53612 2.70669 -103.39911 1080.01190
|
|
8375.0000 -110.36133 -103.32978 7.03155 2.73592 -103.01835 1115.09386
|
|
8380.0000 -110.25142 -104.38710 5.86433 2.61364 -104.61088 1022.15513
|
|
8385.0000 -109.64491 -103.12964 6.51528 2.60572 -104.71411 1007.28016
|
|
8390.0000 -109.69099 -102.05212 7.63887 2.77550 -102.50289 1140.44683
|
|
8395.0000 -109.53096 -101.68752 7.84344 2.75699 -102.74397 1109.37035
|
|
8400.0000 -108.63269 -102.63356 5.99913 2.81160 -102.03273 1185.65154
|
|
8405.0000 -109.53628 -102.29453 7.24176 2.74353 -102.91933 1133.87115
|
|
8410.0000 -109.04406 -102.24688 6.79718 2.86357 -101.35595 1178.78170
|
|
8415.0000 -109.22149 -102.21508 7.00641 2.80549 -102.11231 1147.95777
|
|
8420.0000 -109.07904 -102.05192 7.02711 2.84643 -101.57922 1188.15511
|
|
8425.0000 -110.43355 -102.49688 7.93666 2.83379 -101.74384 1163.18633
|
|
8430.0000 -109.51439 -102.29168 7.22271 2.81663 -101.96721 1158.34941
|
|
8435.0000 -109.87562 -103.20806 6.66756 2.78385 -102.39413 1123.71533
|
|
8440.0000 -109.49617 -103.35727 6.13890 2.74484 -102.90227 1011.22190
|
|
8445.0000 -110.61402 -103.85655 6.75747 2.68437 -103.68972 1022.04022
|
|
8450.0000 -110.28901 -104.63902 5.64999 2.61686 -104.56900 984.63732
|
|
8455.0000 -109.16033 -102.63563 6.52470 2.66831 -103.89894 1033.39413
|
|
8460.0000 -109.82908 -103.02962 6.79946 2.75435 -102.77841 1064.99125
|
|
8465.0000 -109.45223 -103.03427 6.41797 2.74629 -102.88336 1089.34982
|
|
8470.0000 -109.56111 -103.51720 6.04391 2.71729 -103.26108 1052.16911
|
|
8475.0000 -108.63986 -103.22505 5.41481 2.73829 -102.98751 1075.86070
|
|
8480.0000 -110.96101 -104.21010 6.75091 2.68805 -103.64178 1041.23727
|
|
8485.0000 -109.55189 -104.10230 5.44959 2.68941 -103.62409 1032.71898
|
|
8490.0000 -109.33964 -103.03563 6.30402 2.69146 -103.59749 1076.59157
|
|
8495.0000 -108.82007 -103.73502 5.08506 2.71416 -103.30177 1094.79824
|
|
8500.0000 -109.08578 -103.54719 5.53859 2.68701 -103.65544 1044.07283
|
|
MELTING PROCESS: loop number 35 T-loop= 1135.0000000000000
|
|
main_MD> interactions number 35 at Temperature= 1135.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.45850 -4.13670 4.47521
|
|
force_rgl> df(natom) -2.11189 0.74693 1.39862
|
|
8505.0000 -110.18403 -104.12046 6.06357 2.69768 -103.51644 1073.36603
|
|
8510.0000 -110.35217 -103.47440 6.87777 2.67488 -103.81333 1024.24589
|
|
8515.0000 -109.78130 -102.82741 6.95390 2.73115 -103.08057 1048.35363
|
|
8520.0000 -108.81071 -100.54112 8.26959 2.80336 -102.14006 1090.26086
|
|
8525.0000 -109.19292 -102.65404 6.53887 2.85136 -101.51494 1177.51077
|
|
8530.0000 -108.77055 -102.35289 6.41766 2.76094 -102.69260 1112.83000
|
|
8535.0000 -109.80561 -102.71555 7.09005 2.75528 -102.76626 1098.68275
|
|
8540.0000 -108.76071 -103.50608 5.25463 2.74670 -102.87802 1117.28550
|
|
8545.0000 -108.98751 -102.10775 6.87976 2.80838 -102.07473 1083.72444
|
|
8550.0000 -108.89794 -102.73842 6.15952 2.83359 -101.74643 1136.86773
|
|
8555.0000 -110.50584 -104.12679 6.37906 2.70289 -103.44862 1086.12256
|
|
8560.0000 -109.03850 -104.03195 5.00656 2.63207 -104.37093 1032.97045
|
|
8565.0000 -109.63830 -103.99749 5.64082 2.68998 -103.61676 1030.01759
|
|
8570.0000 -108.35790 -103.19593 5.16196 2.72157 -103.20523 1032.35996
|
|
8575.0000 -110.12552 -103.56230 6.56322 2.68846 -103.63646 1029.99161
|
|
8580.0000 -108.81134 -102.96756 5.84377 2.74836 -102.85639 1081.43684
|
|
8585.0000 -108.43263 -102.49083 5.94180 2.80986 -102.05540 1112.95626
|
|
8590.0000 -109.51082 -102.70081 6.81001 2.80864 -102.07135 1133.15544
|
|
8595.0000 -108.69147 -100.97102 7.72045 2.83274 -101.75749 1148.55373
|
|
8600.0000 -107.85085 -101.05936 6.79149 2.87013 -101.27056 1131.63039
|
|
8605.0000 -110.24759 -103.29206 6.95553 2.79968 -102.18803 1099.91667
|
|
8610.0000 -107.66659 -100.38044 7.28616 2.83010 -101.79189 1123.45479
|
|
8615.0000 -110.55976 -103.34650 7.21326 2.82516 -101.85621 1117.23631
|
|
8620.0000 -109.30627 -102.52174 6.78453 2.73457 -103.03602 1098.86577
|
|
8625.0000 -108.88179 -103.15319 5.72860 2.68126 -103.73023 1022.87704
|
|
8630.0000 -109.25580 -102.53840 6.71740 2.79707 -102.22204 1114.38262
|
|
8635.0000 -109.86081 -102.96326 6.89755 2.81792 -101.95051 1144.29589
|
|
8640.0000 -110.66793 -103.91489 6.75304 2.63605 -104.31911 1015.79656
|
|
8645.0000 -109.86763 -104.49586 5.37178 2.61069 -104.64938 974.86878
|
|
8650.0000 -108.21318 -101.19279 7.02039 2.75901 -102.71767 1090.13435
|
|
8655.0000 -108.10780 -101.43706 6.67075 2.85035 -101.52806 1145.14357
|
|
8660.0000 -111.27600 -103.66326 7.61273 2.73853 -102.98445 1102.64704
|
|
8665.0000 -109.65542 -101.48498 8.17045 2.72909 -103.10736 1127.81883
|
|
8670.0000 -107.43150 -99.87968 7.55181 2.93174 -100.46817 1244.82416
|
|
8675.0000 -108.46297 -101.89045 6.57252 2.88984 -101.01386 1180.61258
|
|
8680.0000 -109.63653 -103.14781 6.48872 2.79952 -102.19011 1134.90322
|
|
8685.0000 -109.97961 -103.21974 6.75987 2.69225 -103.58713 1006.06558
|
|
8690.0000 -110.53962 -104.88482 5.65480 2.59928 -104.79797 983.89054
|
|
8695.0000 -109.72839 -103.38678 6.34161 2.62857 -104.41653 1014.01673
|
|
8700.0000 -108.30608 -101.50321 6.80287 2.67513 -103.81015 1025.39457
|
|
8705.0000 -109.09335 -102.61825 6.47511 2.72362 -103.17853 1086.82178
|
|
8710.0000 -109.67135 -103.23370 6.43765 2.76549 -102.63329 1143.78904
|
|
8715.0000 -110.24800 -102.96026 7.28774 2.69381 -103.56683 1064.11440
|
|
8720.0000 -109.64407 -102.00804 7.63603 2.71568 -103.28198 1124.74625
|
|
8725.0000 -109.44330 -103.66688 5.77642 2.75372 -102.78659 1128.73297
|
|
8730.0000 -109.48787 -104.46014 5.02773 2.65501 -104.07213 1003.29397
|
|
8735.0000 -109.84585 -101.07218 8.77368 2.79026 -102.31067 1119.74530
|
|
8740.0000 -107.68021 -100.34317 7.33704 3.01571 -99.37452 1306.86152
|
|
8745.0000 -108.75841 -101.93298 6.82543 2.86387 -101.35201 1229.48273
|
|
8750.0000 -107.58568 -100.12406 7.46162 2.91889 -100.63548 1241.53553
|
|
MELTING PROCESS: loop number 36 T-loop= 1160.0000000000000
|
|
main_MD> interactions number 36 at Temperature= 1160.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.08555 1.66977 -4.91909
|
|
force_rgl> df(natom) 2.17434 -1.74131 1.23815
|
|
8755.0000 -107.65416 -101.20025 6.45391 2.87396 -101.22062 1198.40457
|
|
8760.0000 -108.99238 -101.17198 7.82040 2.86772 -101.30193 1175.36516
|
|
8765.0000 -107.16088 -100.55531 6.60557 2.95791 -100.12726 1255.60921
|
|
8770.0000 -110.04060 -101.50314 8.53746 2.92913 -100.50207 1243.46065
|
|
8775.0000 -108.33089 -100.76681 7.56408 2.88459 -101.08223 1189.10149
|
|
8780.0000 -108.18794 -100.60520 7.58274 2.96315 -100.05903 1267.11325
|
|
8785.0000 -107.74642 -100.69665 7.04977 2.97878 -99.85550 1288.50530
|
|
8790.0000 -110.79831 -103.43757 7.36074 2.76886 -102.58943 1129.03147
|
|
8795.0000 -109.61862 -103.28677 6.33185 2.75852 -102.72408 1115.65049
|
|
8800.0000 -108.98845 -101.92447 7.06398 2.73851 -102.98462 1094.22053
|
|
8805.0000 -110.24220 -102.29795 7.94425 2.82428 -101.86758 1175.61007
|
|
8810.0000 -109.36811 -102.33958 7.02853 2.76345 -102.65985 1076.50872
|
|
8815.0000 -107.63437 -100.48432 7.15005 2.83134 -101.77569 1152.73802
|
|
8820.0000 -109.06941 -101.16842 7.90099 2.90449 -100.82304 1237.20943
|
|
8825.0000 -109.26857 -103.14852 6.12005 2.83973 -101.66636 1146.17465
|
|
8830.0000 -110.17318 -102.12544 8.04774 2.71643 -103.27222 1068.59706
|
|
8835.0000 -109.45588 -102.02315 7.43274 2.81579 -101.97825 1145.64671
|
|
8840.0000 -107.27812 -101.61765 5.66048 2.79276 -102.27808 1097.17802
|
|
8845.0000 -108.24705 -100.90905 7.33801 2.79168 -102.29220 1119.42867
|
|
8850.0000 -109.30869 -101.73442 7.57427 2.88053 -101.13508 1194.81755
|
|
8855.0000 -108.51293 -102.06674 6.44619 2.84121 -101.64716 1198.06886
|
|
8860.0000 -107.25212 -99.89395 7.35817 2.87784 -101.17009 1235.14415
|
|
8865.0000 -107.32912 -100.17161 7.15751 2.91083 -100.74046 1197.41997
|
|
8870.0000 -108.05278 -99.17724 8.87554 2.97237 -99.93897 1237.79484
|
|
8875.0000 -108.07288 -100.08384 7.98904 2.97967 -99.84389 1285.14635
|
|
8880.0000 -108.25360 -99.07098 9.18261 3.00087 -99.56775 1281.02212
|
|
8885.0000 -110.31770 -103.85254 6.46516 2.92028 -100.61738 1184.04809
|
|
8890.0000 -107.88427 -101.27014 6.61413 2.79623 -102.23296 1106.09213
|
|
8895.0000 -107.20601 -100.98836 6.21764 2.82849 -101.81279 1184.76641
|
|
8900.0000 -108.28956 -100.91942 7.37014 2.96845 -99.99006 1277.75049
|
|
8905.0000 -108.94350 -101.71349 7.23001 2.91556 -100.67885 1179.95214
|
|
8910.0000 -110.44974 -104.61449 5.83525 2.70889 -103.37045 1079.41897
|
|
8915.0000 -109.50347 -102.84624 6.65723 2.61971 -104.53192 1016.34303
|
|
8920.0000 -107.88087 -99.97858 7.90229 2.81912 -101.93488 1169.29197
|
|
8925.0000 -108.14568 -98.95439 9.19129 2.88823 -101.03472 1184.94780
|
|
8930.0000 -108.40941 -101.45573 6.95368 3.03191 -99.16359 1292.93144
|
|
8935.0000 -109.22319 -101.72098 7.50221 2.87797 -101.16837 1218.96209
|
|
8940.0000 -109.11011 -100.95988 8.15023 2.84664 -101.57641 1159.80791
|
|
8945.0000 -108.15529 -101.63741 6.51788 2.86228 -101.37278 1186.88337
|
|
8950.0000 -109.05954 -101.06581 7.99373 2.91151 -100.73160 1246.45902
|
|
8955.0000 -108.42749 -100.80562 7.62187 2.88697 -101.05122 1219.20679
|
|
8960.0000 -110.99658 -102.30482 8.69177 2.78307 -102.40434 1124.42933
|
|
8965.0000 -109.06895 -101.56903 7.49992 2.81231 -102.02352 1177.85317
|
|
8970.0000 -109.61376 -102.50775 7.10601 2.82966 -101.79760 1153.22274
|
|
8975.0000 -109.01600 -102.53857 6.47742 2.74570 -102.89106 1094.11022
|
|
8980.0000 -106.60693 -100.85304 5.75389 2.84032 -101.65868 1164.80456
|
|
8985.0000 -108.14029 -100.49617 7.64413 2.96509 -100.03380 1220.73355
|
|
8990.0000 -106.75391 -100.55154 6.20236 2.95245 -100.19835 1212.25609
|
|
8995.0000 -108.94697 -100.76396 8.18301 2.87853 -101.16108 1226.16457
|
|
9000.0000 -111.52419 -104.45879 7.06540 2.70837 -103.37714 1074.82444
|
|
MELTING PROCESS: loop number 37 T-loop= 1185.0000000000000
|
|
main_MD> interactions number 37 at Temperature= 1185.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.85300 -2.09568 -3.07368
|
|
force_rgl> df(natom) -1.33807 -1.06871 1.17040
|
|
9005.0000 -109.52353 -103.29408 6.22945 2.72248 -103.19348 1114.46737
|
|
9010.0000 -109.66771 -103.92971 5.73799 2.75825 -102.72755 1124.12075
|
|
9015.0000 -111.57583 -106.03188 5.54395 2.59703 -104.82719 982.76139
|
|
9020.0000 -111.46823 -105.70714 5.76109 2.58000 -105.04902 956.53996
|
|
9025.0000 -109.47035 -102.41863 7.05172 2.68406 -103.69377 1032.81154
|
|
9030.0000 -108.97973 -101.35426 7.62547 2.84062 -101.65478 1176.95376
|
|
9035.0000 -107.86504 -101.61295 6.25208 2.91857 -100.63957 1230.67783
|
|
9040.0000 -109.22394 -101.91299 7.31095 2.89455 -100.95246 1186.79512
|
|
9045.0000 -108.72500 -102.37349 6.35151 2.80774 -102.08308 1153.30556
|
|
9050.0000 -109.51034 -102.82056 6.68978 2.79393 -102.26291 1121.50367
|
|
9055.0000 -110.99205 -103.61082 7.38122 2.65665 -104.05082 1016.59425
|
|
9060.0000 -109.99086 -103.30189 6.68897 2.81965 -101.92789 1197.59560
|
|
9065.0000 -111.00158 -103.36018 7.64140 2.70317 -103.44488 1038.68097
|
|
9070.0000 -110.25730 -103.99491 6.26239 2.68728 -103.65183 1056.29707
|
|
9075.0000 -110.09699 -102.30940 7.78759 2.76721 -102.61085 1122.67464
|
|
9080.0000 -109.96386 -103.43454 6.52932 2.74117 -102.94998 1081.96167
|
|
9085.0000 -108.93600 -101.87973 7.05627 2.77542 -102.50402 1091.19015
|
|
9090.0000 -109.19661 -102.49855 6.69807 2.86298 -101.36366 1221.69411
|
|
9095.0000 -109.20223 -101.90682 7.29541 2.75323 -102.79291 1113.81269
|
|
9100.0000 -109.20303 -101.65366 7.54937 2.79879 -102.19958 1147.33160
|
|
9105.0000 -108.69997 -101.24417 7.45581 2.84943 -101.54003 1162.19137
|
|
9110.0000 -109.18228 -102.11373 7.06855 2.88084 -101.13096 1174.30075
|
|
9115.0000 -107.44691 -100.74569 6.70122 2.86834 -101.29378 1182.63969
|
|
9120.0000 -108.41046 -100.82618 7.58428 2.85166 -101.51111 1167.24672
|
|
9125.0000 -109.42242 -101.46504 7.95738 2.86379 -101.35312 1165.26882
|
|
9130.0000 -109.15148 -102.39999 6.75148 2.74777 -102.86402 1069.58696
|
|
9135.0000 -108.71619 -101.56409 7.15210 2.79334 -102.27055 1094.66099
|
|
9140.0000 -109.45897 -101.90257 7.55640 2.83446 -101.73508 1133.29164
|
|
9145.0000 -108.07418 -100.21185 7.86233 2.87615 -101.19204 1187.44086
|
|
9150.0000 -106.47050 -98.38708 8.08341 3.00815 -99.47298 1294.06472
|
|
9155.0000 -107.04983 -98.48134 8.56849 3.04579 -98.98271 1322.18780
|
|
9160.0000 -106.72187 -99.50652 7.21535 3.00075 -99.56934 1244.59861
|
|
9165.0000 -108.17935 -101.83333 6.34602 2.96357 -100.05355 1238.99176
|
|
9170.0000 -107.99947 -102.11020 5.88927 2.76836 -102.59594 1075.80413
|
|
9175.0000 -108.25155 -100.50839 7.74316 2.86549 -101.33096 1155.19498
|
|
9180.0000 -107.81479 -101.12492 6.68986 2.94818 -100.25394 1267.88163
|
|
9185.0000 -105.79030 -99.21311 6.57719 2.96167 -100.07827 1245.58293
|
|
9190.0000 -106.11645 -98.24527 7.87119 3.05907 -98.80976 1304.30376
|
|
9195.0000 -105.78251 -100.21624 5.56627 2.97977 -99.84262 1196.82312
|
|
9200.0000 -108.17972 -100.38273 7.79700 2.90020 -100.87889 1245.64926
|
|
9205.0000 -107.40380 -100.27208 7.13172 2.97063 -99.96166 1218.34956
|
|
9210.0000 -109.93596 -102.73185 7.20411 2.84222 -101.63398 1143.44207
|
|
9215.0000 -109.32773 -103.22347 6.10426 2.71920 -103.23613 1097.71790
|
|
9220.0000 -108.64976 -101.92104 6.72873 2.72292 -103.18773 1061.61962
|
|
9225.0000 -108.01436 -101.53656 6.47779 2.85173 -101.51016 1158.94074
|
|
9230.0000 -109.31979 -102.44449 6.87529 2.78826 -102.33672 1132.86501
|
|
9235.0000 -108.98976 -101.64165 7.34812 2.77022 -102.57165 1118.80126
|
|
9240.0000 -109.07119 -99.83759 9.23359 2.91794 -100.64781 1232.94941
|
|
9245.0000 -106.85509 -98.85960 7.99549 2.96786 -99.99777 1306.50450
|
|
9250.0000 -110.08099 -102.70625 7.37474 2.96471 -100.03878 1241.79355
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 9 [min], 14.2763315 [s].
|
|
main_MD> Deallocating global variables
|