1924 lines
190 KiB
Plaintext
1924 lines
190 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_36.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 = 36 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: 1700
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main_MD> Size of nv and nvoiz: 36 3600
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main_MD> Size of nv and nvoiz: 36 3600
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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 = 36
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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> -2.6035363173193896E-002 -3.0704415140212247E-002 -2.5325625865888587E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32096612214263537 0.31765552876624842 0.29705698889395815 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9503815645251655E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.65453 0.81020 0.86140
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force_rgl> df(natom) -0.07174 0.34023 0.60115
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preparo> THERMALIZATION PROCESS AT 331.08539977135132
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -87.126395043023095 1.3872232320517273 -88.513618275074819 3.8662494514162205E-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 34
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MELTING PROCESS: loop number 1 T-loop= 355.00000000000000
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main_MD> interactions number 1 at Temperature= 355.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.83562 -1.74139 -1.55438
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force_rgl> df(natom) -1.00950 -0.85412 0.77266
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5.0000 -88.45040 -86.74138 1.70901 1.77052 -86.89646 369.47058
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10.0000 -88.47802 -86.87685 1.60117 1.75577 -87.05732 362.36596
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15.0000 -88.64356 -86.93418 1.70939 1.77993 -86.79389 377.98255
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20.0000 -88.72354 -87.24635 1.47719 1.75104 -87.10894 354.76314
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25.0000 -88.56920 -87.01290 1.55630 1.73585 -87.27453 337.29976
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30.0000 -88.50463 -86.73970 1.76493 1.78183 -86.77317 371.01311
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35.0000 -88.44281 -86.38831 2.05450 1.79610 -86.61758 382.21148
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40.0000 -88.59086 -86.77798 1.81288 1.79945 -86.58113 403.23603
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45.0000 -88.33278 -86.35358 1.97920 1.79674 -86.61063 400.13356
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50.0000 -88.49803 -87.01342 1.48461 1.79267 -86.65504 395.97129
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55.0000 -88.83801 -86.88773 1.95028 1.74644 -87.15900 348.28164
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60.0000 -88.68509 -86.97621 1.70888 1.75269 -87.09088 348.86427
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65.0000 -88.81924 -87.08407 1.73518 1.75848 -87.02782 359.99182
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70.0000 -88.45259 -86.58760 1.86500 1.77912 -86.80276 380.39786
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75.0000 -88.91770 -87.12391 1.79379 1.74124 -87.21578 341.30405
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80.0000 -88.76512 -86.91978 1.84534 1.77447 -86.85349 373.82312
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85.0000 -88.89489 -87.11556 1.77933 1.76693 -86.93570 366.98669
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90.0000 -88.94108 -87.25268 1.68840 1.74085 -87.21997 342.56745
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95.0000 -88.92799 -87.42070 1.50729 1.71522 -87.49944 315.18016
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100.0000 -88.73658 -87.27647 1.46011 1.72534 -87.38906 326.89215
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105.0000 -88.56661 -86.86369 1.70292 1.73788 -87.25237 339.91828
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110.0000 -88.79781 -87.14820 1.64961 1.75638 -87.05072 363.89150
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115.0000 -88.47300 -86.92498 1.54802 1.78272 -86.76347 384.84810
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120.0000 -88.13013 -86.82416 1.30597 1.77340 -86.86514 374.82225
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125.0000 -88.78766 -87.16866 1.61900 1.76145 -86.99538 359.65589
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130.0000 -89.19455 -87.28764 1.90691 1.73520 -87.28159 335.68967
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135.0000 -88.86355 -86.99723 1.86632 1.75837 -87.02898 361.69476
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140.0000 -88.33640 -86.83777 1.49863 1.77500 -86.84765 376.96092
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145.0000 -88.36319 -86.88523 1.47796 1.78825 -86.70326 372.31548
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150.0000 -88.62902 -87.02200 1.60701 1.77584 -86.83848 364.14428
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155.0000 -88.81131 -87.09126 1.72006 1.74710 -87.15183 350.09525
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160.0000 -88.54091 -86.88382 1.65709 1.75413 -87.07524 353.69530
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165.0000 -88.83178 -87.27924 1.55253 1.75782 -87.03494 364.24701
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170.0000 -88.47044 -86.61415 1.85629 1.74695 -87.15346 345.01518
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175.0000 -88.73359 -87.05370 1.67989 1.76860 -86.91745 368.36085
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180.0000 -88.49524 -86.28663 2.20861 1.77909 -86.80307 357.44201
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185.0000 -88.33467 -86.97950 1.35516 1.78657 -86.72153 371.16126
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190.0000 -88.52083 -86.58133 1.93950 1.77343 -86.86481 355.34362
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195.0000 -88.40438 -86.84924 1.55514 1.77977 -86.79569 372.27293
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200.0000 -88.53096 -86.90244 1.62852 1.77709 -86.82485 366.43176
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205.0000 -88.78192 -87.21397 1.56795 1.75702 -87.04370 347.88942
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210.0000 -88.64896 -86.95042 1.69853 1.73694 -87.26262 323.98495
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215.0000 -88.69906 -87.28608 1.41298 1.76778 -86.92638 357.06153
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220.0000 -89.05504 -87.40348 1.65156 1.71583 -87.49280 317.78740
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225.0000 -88.77942 -86.94875 1.83067 1.73825 -87.24830 342.14655
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230.0000 -88.97337 -86.85212 2.12125 1.78049 -86.78778 382.18368
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235.0000 -88.92958 -87.18015 1.74943 1.76117 -86.99842 356.45357
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240.0000 -88.58645 -87.07240 1.51405 1.73140 -87.32301 332.17508
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245.0000 -88.69746 -87.17595 1.52151 1.75477 -87.06824 359.23707
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250.0000 -89.01563 -87.35902 1.65661 1.74749 -87.14761 344.46050
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MELTING PROCESS: loop number 2 T-loop= 380.00000000000000
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main_MD> interactions number 2 at Temperature= 380.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.36365 -0.09262 1.78766
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force_rgl> df(natom) -2.53859 2.16158 1.81422
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255.0000 -88.88315 -87.19522 1.68793 1.73992 -87.23012 340.34017
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260.0000 -88.72829 -87.08500 1.64329 1.75463 -87.06976 364.00624
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265.0000 -88.68207 -86.93660 1.74547 1.76353 -86.97269 362.44723
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270.0000 -88.27243 -86.80992 1.46251 1.75699 -87.04400 357.18550
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275.0000 -88.67615 -87.12508 1.55107 1.76650 -86.94032 367.99198
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280.0000 -87.34174 -85.51444 1.82730 1.80687 -86.50022 412.20894
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285.0000 -87.65225 -85.81043 1.84183 1.88458 -85.65290 463.66041
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290.0000 -88.03860 -86.41402 1.62458 1.83140 -86.23270 415.56725
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295.0000 -88.24916 -86.53948 1.70968 1.82408 -86.31254 395.45466
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300.0000 -87.97299 -86.25852 1.71446 1.80625 -86.50698 377.74686
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305.0000 -87.98859 -86.05406 1.93453 1.82915 -86.25727 396.13153
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310.0000 -88.24877 -86.56081 1.68796 1.82613 -86.29026 406.75345
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315.0000 -88.44768 -86.75945 1.68822 1.80977 -86.46862 393.08453
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320.0000 -87.56487 -86.19328 1.37159 1.78908 -86.69417 327.51544
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325.0000 -87.66024 -85.89527 1.76497 1.84199 -86.11727 393.02942
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330.0000 -88.09073 -86.22035 1.87038 1.88382 -85.66128 476.81043
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335.0000 -88.65372 -87.17778 1.47594 1.76146 -86.99531 362.91092
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340.0000 -88.85810 -87.28815 1.56995 1.74492 -87.17565 345.65858
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345.0000 -88.83740 -87.34528 1.49212 1.73227 -87.31355 332.78461
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350.0000 -88.65400 -86.84921 1.80479 1.75726 -87.04113 356.95507
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355.0000 -88.69162 -86.68726 2.00436 1.79149 -86.66786 387.82574
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360.0000 -88.12075 -86.76147 1.35928 1.76788 -86.92524 357.14070
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365.0000 -88.18338 -86.33830 1.84507 1.81324 -86.43074 397.78433
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370.0000 -88.83611 -86.75792 2.07819 1.82441 -86.30901 404.88096
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375.0000 -88.52251 -86.75620 1.76631 1.78474 -86.74142 383.55303
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380.0000 -88.37772 -86.85935 1.51838 1.79209 -86.66131 365.63657
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385.0000 -88.53622 -86.15473 2.38149 1.80780 -86.49007 391.99283
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390.0000 -88.07725 -86.14662 1.93064 1.84153 -86.12236 418.32273
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395.0000 -88.16834 -86.54397 1.62437 1.81300 -86.43339 393.75244
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400.0000 -88.63176 -86.41326 2.21850 1.80274 -86.54520 386.14063
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405.0000 -88.10050 -86.13068 1.96981 1.84262 -86.11044 435.75238
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410.0000 -88.11734 -86.63993 1.47741 1.80832 -86.48435 380.87531
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415.0000 -87.80201 -86.29133 1.51068 1.79028 -86.68108 364.05535
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420.0000 -88.53469 -86.36996 2.16473 1.83198 -86.22640 411.13099
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425.0000 -88.03527 -86.37870 1.65657 1.80824 -86.48526 392.58793
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430.0000 -88.64882 -87.22836 1.42046 1.78165 -86.77520 375.05994
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435.0000 -88.17446 -86.37495 1.79952 1.78471 -86.74179 375.89083
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440.0000 -88.61999 -86.80427 1.81572 1.80224 -86.55070 392.14305
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445.0000 -88.74730 -87.07192 1.67539 1.76310 -86.97742 366.15449
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450.0000 -89.06889 -87.54104 1.52784 1.74351 -87.19103 342.89066
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455.0000 -88.95217 -87.28777 1.66440 1.73522 -87.28137 344.04706
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460.0000 -88.70672 -86.83401 1.87271 1.76983 -86.90399 386.19564
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465.0000 -88.39766 -86.63934 1.75833 1.79839 -86.59263 402.88807
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470.0000 -88.48446 -86.33361 2.15084 1.80791 -86.48889 418.78355
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475.0000 -88.18126 -86.17225 2.00901 1.83127 -86.23412 425.76286
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480.0000 -88.31763 -86.66376 1.65386 1.81557 -86.40539 425.67790
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485.0000 -88.37167 -86.78784 1.58383 1.79772 -86.59999 395.06906
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490.0000 -88.66072 -86.94855 1.71218 1.76885 -86.91474 349.89759
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495.0000 -88.53006 -86.94180 1.58826 1.74212 -87.20613 320.07149
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500.0000 -88.41037 -86.81720 1.59317 1.77942 -86.79947 359.75398
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MELTING PROCESS: loop number 3 T-loop= 405.00000000000000
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main_MD> interactions number 3 at Temperature= 405.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.31263 0.19633 -0.77326
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force_rgl> df(natom) -1.35931 0.83652 -1.82448
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505.0000 -88.40454 -86.53301 1.87154 1.79257 -86.65606 377.14495
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510.0000 -88.33748 -86.55175 1.78573 1.81264 -86.43734 416.63977
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515.0000 -88.35155 -86.33220 2.01935 1.81556 -86.40544 428.11845
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520.0000 -88.65676 -86.65839 1.99837 1.81879 -86.37028 434.76187
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525.0000 -88.44558 -86.62769 1.81789 1.84077 -86.13061 442.90370
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530.0000 -89.07620 -87.40455 1.67165 1.75051 -87.11466 361.68610
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|
535.0000 -88.88136 -86.95816 1.92320 1.72796 -87.36050 325.38628
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|
540.0000 -88.30323 -86.68928 1.61395 1.79636 -86.61481 405.29532
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545.0000 -88.17689 -85.99974 2.17715 1.82323 -86.32186 427.68085
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550.0000 -88.31007 -86.30816 2.00191 1.85754 -85.94773 468.66705
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555.0000 -88.75076 -87.36166 1.38910 1.75974 -87.01402 358.09371
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560.0000 -88.79669 -87.27839 1.51830 1.75639 -87.05053 371.39098
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565.0000 -87.99847 -86.08448 1.91399 1.78698 -86.71702 381.47269
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570.0000 -87.73897 -85.93905 1.79992 1.82874 -86.26174 405.91563
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|
575.0000 -88.70444 -86.63407 2.07036 1.83596 -86.18304 433.00508
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|
580.0000 -88.42480 -86.10386 2.32094 1.81124 -86.45257 411.69505
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|
585.0000 -87.93361 -86.54400 1.38960 1.82263 -86.32836 415.26438
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|
590.0000 -88.78862 -87.22439 1.56423 1.77113 -86.88991 359.41082
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|
595.0000 -88.51329 -86.75310 1.76019 1.78196 -86.77177 380.77409
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|
600.0000 -88.93451 -86.91472 2.01979 1.78394 -86.75018 390.43868
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|
605.0000 -88.14255 -86.35837 1.78419 1.80157 -86.55796 414.61071
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|
610.0000 -88.10815 -86.48998 1.61817 1.82936 -86.25502 412.72299
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|
615.0000 -88.33340 -86.64249 1.69091 1.82119 -86.34403 390.70922
|
|
620.0000 -88.15710 -86.34034 1.81676 1.80697 -86.49905 373.31021
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|
625.0000 -88.09656 -86.65768 1.43888 1.80813 -86.48649 386.55327
|
|
630.0000 -88.31720 -86.46819 1.84901 1.80576 -86.51227 396.00036
|
|
635.0000 -87.96561 -86.07060 1.89501 1.83948 -86.14463 445.88444
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|
640.0000 -88.58143 -87.04209 1.53934 1.79875 -86.58874 406.51483
|
|
645.0000 -88.63182 -86.33501 2.29681 1.80665 -86.50255 411.08161
|
|
650.0000 -88.47483 -86.32750 2.14733 1.79559 -86.62320 398.58133
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|
655.0000 -88.60289 -86.99268 1.61022 1.80147 -86.55912 411.95809
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|
660.0000 -88.64538 -86.91542 1.72997 1.74534 -87.17099 345.28070
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|
665.0000 -88.23251 -86.47412 1.75839 1.80804 -86.48740 400.02805
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|
670.0000 -88.31051 -86.37526 1.93525 1.80228 -86.55025 404.63721
|
|
675.0000 -88.48259 -86.33777 2.14482 1.83967 -86.14254 437.97614
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|
680.0000 -88.65816 -86.57705 2.08111 1.82404 -86.31294 429.90106
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|
685.0000 -88.61284 -86.71177 1.90107 1.78587 -86.72911 389.18727
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|
690.0000 -88.40295 -86.23641 2.16654 1.80299 -86.54246 409.61321
|
|
695.0000 -88.76647 -87.00141 1.76506 1.78497 -86.73897 400.68390
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|
700.0000 -88.32853 -86.78160 1.54693 1.75087 -87.11074 348.83043
|
|
705.0000 -88.37095 -86.45352 1.91743 1.78909 -86.69406 398.78637
|
|
710.0000 -88.74124 -87.37451 1.36673 1.75208 -87.09760 341.86687
|
|
715.0000 -88.88326 -86.89164 1.99162 1.75857 -87.02675 359.49665
|
|
720.0000 -88.74268 -87.28046 1.46222 1.74855 -87.13608 337.79724
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|
725.0000 -88.69066 -86.76424 1.92642 1.75182 -87.10036 351.58526
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|
730.0000 -88.82207 -86.99808 1.82399 1.74747 -87.14787 352.88911
|
|
735.0000 -89.03095 -87.47974 1.55120 1.72299 -87.41470 325.14114
|
|
740.0000 -88.37662 -86.08987 2.28675 1.79733 -86.60422 403.40959
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|
745.0000 -88.51076 -87.07165 1.43911 1.79038 -86.68001 380.46668
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|
750.0000 -88.62892 -87.10063 1.52829 1.75634 -87.05112 348.91261
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MELTING PROCESS: loop number 4 T-loop= 430.00000000000000
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main_MD> interactions number 4 at Temperature= 430.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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|
force_rgl> df(1) -1.40360 1.18858 -2.39922
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|
force_rgl> df(natom) 0.31471 -0.98494 0.30241
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|
755.0000 -88.26848 -86.00017 2.26831 1.79379 -86.64278 384.87157
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|
760.0000 -88.60813 -86.75769 1.85044 1.83296 -86.21577 415.19421
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|
765.0000 -88.22508 -86.84569 1.37938 1.78627 -86.72482 372.94649
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|
770.0000 -88.11452 -86.15502 1.95950 1.80389 -86.53265 407.41350
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|
775.0000 -88.09106 -86.01590 2.07516 1.86552 -85.86077 464.76016
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|
780.0000 -88.37348 -86.49171 1.88177 1.82321 -86.32206 437.07508
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|
785.0000 -88.80721 -86.90398 1.90323 1.77573 -86.83966 369.20593
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|
790.0000 -88.14899 -86.24185 1.90714 1.80155 -86.55821 400.62738
|
|
795.0000 -88.36948 -85.90545 2.46403 1.82221 -86.33292 439.28469
|
|
800.0000 -87.77608 -85.89299 1.88310 1.86982 -85.81384 478.31619
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|
805.0000 -87.78611 -85.89619 1.88992 1.83933 -86.14633 455.66368
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|
810.0000 -88.26790 -86.24335 2.02456 1.83461 -86.19777 441.38043
|
|
815.0000 -88.90296 -86.86182 2.04114 1.78931 -86.69167 404.43501
|
|
820.0000 -88.40580 -86.14615 2.25965 1.80505 -86.52001 405.70145
|
|
825.0000 -88.24988 -86.13384 2.11605 1.84127 -86.12516 439.34936
|
|
830.0000 -88.32292 -86.24404 2.07889 1.86389 -85.87852 447.51690
|
|
835.0000 -87.73738 -85.67810 2.05928 1.86365 -85.88111 465.96265
|
|
840.0000 -88.47790 -86.09199 2.38590 1.85708 -85.95277 470.22943
|
|
845.0000 -88.34521 -86.27660 2.06860 1.82368 -86.31694 416.57530
|
|
850.0000 -88.07502 -85.56714 2.50788 1.86456 -85.87121 459.55879
|
|
855.0000 -88.81593 -86.67301 2.14292 1.84234 -86.11352 433.46190
|
|
860.0000 -88.16918 -86.18603 1.98315 1.82211 -86.33403 414.60333
|
|
865.0000 -88.12718 -86.18612 1.94106 1.84656 -86.06748 447.35489
|
|
870.0000 -88.17529 -86.02808 2.14721 1.82143 -86.34145 431.06057
|
|
875.0000 -88.30568 -86.24603 2.05965 1.80360 -86.53590 401.76512
|
|
880.0000 -88.22144 -86.09423 2.12722 1.83149 -86.23181 436.06830
|
|
885.0000 -87.88618 -86.63667 1.24951 1.82655 -86.28562 396.67218
|
|
890.0000 -88.07216 -85.91540 2.15676 1.85065 -86.02288 417.35121
|
|
895.0000 -88.35083 -86.45197 1.89886 1.85977 -85.92341 440.42032
|
|
900.0000 -88.09748 -86.20251 1.89497 1.83086 -86.23864 439.24811
|
|
905.0000 -88.95748 -87.06085 1.89663 1.79038 -86.67995 401.29682
|
|
910.0000 -88.31116 -86.06442 2.24674 1.82581 -86.29366 427.90084
|
|
915.0000 -88.43140 -86.86496 1.56643 1.82933 -86.25535 426.66953
|
|
920.0000 -88.28122 -86.21825 2.06297 1.83510 -86.19239 430.10769
|
|
925.0000 -88.51935 -86.73751 1.78184 1.81302 -86.43314 392.78477
|
|
930.0000 -88.22796 -86.34189 1.88608 1.79258 -86.65597 378.04979
|
|
935.0000 -88.39893 -86.35346 2.04546 1.85435 -85.98249 453.09039
|
|
940.0000 -88.48468 -86.57010 1.91458 1.82963 -86.25210 420.49972
|
|
945.0000 -88.17357 -86.44397 1.72960 1.81863 -86.37197 408.54414
|
|
950.0000 -88.54008 -86.24341 2.29667 1.80126 -86.56137 381.67492
|
|
955.0000 -88.03343 -85.87356 2.15987 1.86507 -85.86560 462.53555
|
|
960.0000 -88.09541 -85.74998 2.34542 1.88877 -85.60729 500.14412
|
|
965.0000 -88.00418 -86.19926 1.80492 1.85427 -85.98342 445.95829
|
|
970.0000 -88.17722 -86.30655 1.87067 1.83166 -86.22994 405.59973
|
|
975.0000 -88.27187 -86.14207 2.12980 1.84558 -86.07811 433.34180
|
|
980.0000 -87.99391 -85.99043 2.00348 1.84705 -86.06211 446.68606
|
|
985.0000 -88.30584 -86.18738 2.11846 1.81425 -86.41973 419.24040
|
|
990.0000 -88.03338 -85.93501 2.09837 1.83884 -86.15162 451.80017
|
|
995.0000 -88.05186 -86.37051 1.68135 1.85141 -86.01463 453.52879
|
|
1000.0000 -87.59953 -85.90464 1.69489 1.82987 -86.24942 439.42350
|
|
MELTING PROCESS: loop number 5 T-loop= 455.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 455.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.20023 1.04445 -2.02605
|
|
force_rgl> df(natom) 2.37341 -1.19286 -2.33089
|
|
1005.0000 -87.73681 -85.96474 1.77207 1.86270 -85.89149 459.00494
|
|
1010.0000 -88.03641 -85.80673 2.22967 1.90103 -85.47358 472.02761
|
|
1015.0000 -87.67809 -85.67054 2.00755 1.87643 -85.74179 439.60315
|
|
1020.0000 -87.58961 -85.24456 2.34505 1.90707 -85.40770 481.89681
|
|
1025.0000 -88.07125 -86.28814 1.78311 1.86087 -85.91149 444.75136
|
|
1030.0000 -88.25347 -86.00573 2.24774 1.86071 -85.91318 445.72067
|
|
1035.0000 -88.06794 -85.98233 2.08561 1.85523 -85.97289 442.35698
|
|
1040.0000 -87.93602 -86.14030 1.79572 1.85381 -85.98845 429.93193
|
|
1045.0000 -87.98155 -85.55717 2.42438 1.86494 -85.86704 428.89956
|
|
1050.0000 -87.73305 -85.34045 2.39260 1.87603 -85.74622 450.67489
|
|
1055.0000 -87.67040 -85.65219 2.01821 1.89330 -85.55785 490.47820
|
|
1060.0000 -88.40267 -86.43673 1.96593 1.84457 -86.08912 445.17774
|
|
1065.0000 -88.21858 -86.30098 1.91759 1.81572 -86.40367 429.48007
|
|
1070.0000 -87.35508 -84.92092 2.43415 1.88763 -85.61969 467.00503
|
|
1075.0000 -87.26925 -84.70199 2.56726 1.94055 -85.04267 514.09525
|
|
1080.0000 -88.18504 -85.83430 2.35074 1.91794 -85.28928 486.70187
|
|
1085.0000 -87.21273 -85.40125 1.81148 1.87671 -85.73879 453.98816
|
|
1090.0000 -87.79772 -85.58028 2.21745 1.89447 -85.54507 475.26184
|
|
1095.0000 -87.95731 -85.67173 2.28558 1.89821 -85.50433 486.93975
|
|
1100.0000 -88.19849 -86.03857 2.15992 1.86638 -85.85138 458.98628
|
|
1105.0000 -87.52356 -85.31557 2.20799 1.87725 -85.73287 486.18880
|
|
1110.0000 -88.33852 -85.81325 2.52527 1.86989 -85.81311 470.49253
|
|
1115.0000 -87.78699 -85.91666 1.87033 1.85926 -85.92905 448.76753
|
|
1120.0000 -88.24642 -86.26447 1.98195 1.86525 -85.86365 449.67703
|
|
1125.0000 -88.37001 -86.42198 1.94803 1.84108 -86.12722 436.53962
|
|
1130.0000 -88.67989 -86.91568 1.76421 1.78153 -86.77652 382.78069
|
|
1135.0000 -87.82910 -85.92116 1.90794 1.83866 -86.15357 450.62560
|
|
1140.0000 -88.35170 -86.16669 2.18501 1.85263 -86.00125 445.81305
|
|
1145.0000 -88.42385 -86.76957 1.65428 1.80843 -86.48315 395.32817
|
|
1150.0000 -88.00125 -85.88170 2.11955 1.80744 -86.49400 391.07851
|
|
1155.0000 -87.78364 -85.57883 2.20481 1.86305 -85.88769 453.29696
|
|
1160.0000 -88.00905 -86.16747 1.84159 1.86156 -85.90389 453.07548
|
|
1165.0000 -88.29023 -86.19337 2.09686 1.85111 -86.01784 418.39191
|
|
1170.0000 -87.44597 -85.89805 1.54792 1.84900 -86.04090 419.44961
|
|
1175.0000 -87.69901 -85.74376 1.95525 1.88121 -85.68970 460.73605
|
|
1180.0000 -87.96662 -86.21515 1.75148 1.85114 -86.01754 435.07448
|
|
1185.0000 -88.12529 -86.07332 2.05197 1.82208 -86.33432 409.51208
|
|
1190.0000 -88.10308 -86.34155 1.76153 1.82386 -86.31492 417.95514
|
|
1195.0000 -88.11163 -85.71862 2.39301 1.84913 -86.03944 421.49185
|
|
1200.0000 -88.55314 -86.30456 2.24858 1.85619 -85.96244 429.34083
|
|
1205.0000 -88.13644 -85.91856 2.21789 1.86108 -85.90914 437.47818
|
|
1210.0000 -88.02596 -85.56860 2.45736 1.88227 -85.67815 452.28932
|
|
1215.0000 -88.19328 -86.06184 2.13143 1.88432 -85.65573 468.84750
|
|
1220.0000 -88.39985 -86.29575 2.10409 1.85888 -85.93317 440.47321
|
|
1225.0000 -87.81672 -85.61204 2.20468 1.86784 -85.83547 445.00460
|
|
1230.0000 -87.73124 -85.47908 2.25217 1.85169 -86.01152 425.14776
|
|
1235.0000 -87.92023 -85.87628 2.04395 1.87820 -85.72248 462.17200
|
|
1240.0000 -88.03856 -85.97707 2.06149 1.86483 -85.86832 448.97417
|
|
1245.0000 -87.32165 -85.45921 1.86245 1.87592 -85.74736 466.64647
|
|
1250.0000 -87.99869 -86.15506 1.84363 1.87366 -85.77195 476.02946
|
|
MELTING PROCESS: loop number 6 T-loop= 480.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 480.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.37074 2.76492 0.84551
|
|
force_rgl> df(natom) 0.23880 4.57023 0.08285
|
|
1255.0000 -87.82189 -85.60538 2.21651 1.83073 -86.24005 420.71901
|
|
1260.0000 -87.55031 -84.88020 2.67011 1.89154 -85.57701 478.78617
|
|
1265.0000 -87.46600 -84.95880 2.50720 1.93192 -85.13679 531.78936
|
|
1270.0000 -87.91439 -85.11277 2.80163 1.94099 -85.03789 537.89256
|
|
1275.0000 -86.92857 -84.26489 2.66367 1.98546 -84.55304 576.47140
|
|
1280.0000 -88.15652 -85.63143 2.52509 1.91503 -85.32100 488.65475
|
|
1285.0000 -87.38984 -85.23353 2.15631 1.90939 -85.38245 502.86949
|
|
1290.0000 -87.59555 -85.15381 2.44175 1.92553 -85.20650 518.18658
|
|
1295.0000 -87.60442 -85.00686 2.59757 1.89676 -85.52017 474.57056
|
|
1300.0000 -88.00244 -85.64943 2.35301 1.92293 -85.23480 524.35648
|
|
1305.0000 -87.39751 -85.28984 2.10767 1.93309 -85.12402 529.50833
|
|
1310.0000 -87.47864 -85.28266 2.19599 1.93111 -85.14562 506.20145
|
|
1315.0000 -87.94458 -85.45464 2.48994 1.89251 -85.56644 483.69112
|
|
1320.0000 -87.59126 -85.72805 1.86320 1.91632 -85.30693 527.96996
|
|
1325.0000 -86.88255 -84.67542 2.20713 1.92728 -85.18744 503.70551
|
|
1330.0000 -87.26769 -85.06186 2.20583 1.94843 -84.95675 518.96785
|
|
1335.0000 -87.45420 -85.21558 2.23862 1.91569 -85.31376 473.88008
|
|
1340.0000 -87.55716 -85.30228 2.25488 1.91924 -85.27502 485.98871
|
|
1345.0000 -87.68093 -85.55729 2.12363 1.92422 -85.22079 496.86335
|
|
1350.0000 -87.28576 -84.93345 2.35231 1.95012 -84.93842 545.33606
|
|
1355.0000 -87.42094 -85.18922 2.23172 1.92825 -85.17677 497.20422
|
|
1360.0000 -87.21139 -84.75342 2.45797 1.92418 -85.22117 499.20983
|
|
1365.0000 -87.72602 -85.91003 1.81600 1.92826 -85.17672 496.36591
|
|
1370.0000 -87.60070 -85.70550 1.89520 1.88745 -85.62170 467.58074
|
|
1375.0000 -88.24486 -85.94986 2.29499 1.87261 -85.78343 469.71812
|
|
1380.0000 -87.65924 -85.12125 2.53799 1.89884 -85.49752 495.50998
|
|
1385.0000 -87.10811 -84.98593 2.12218 1.92162 -85.24916 504.41333
|
|
1390.0000 -87.65094 -85.39928 2.25166 1.94796 -84.96191 522.56024
|
|
1395.0000 -87.40992 -84.80498 2.60494 1.92443 -85.21849 502.10153
|
|
1400.0000 -87.86355 -85.27715 2.58640 1.96786 -84.74493 571.06412
|
|
1405.0000 -88.03674 -86.04106 1.99568 1.88852 -85.60998 478.10623
|
|
1410.0000 -88.09411 -85.84210 2.25201 1.85723 -85.95117 445.95268
|
|
1415.0000 -87.74022 -85.83593 1.90429 1.85805 -85.94225 463.58725
|
|
1420.0000 -87.97798 -85.80353 2.17446 1.85936 -85.92793 468.18666
|
|
1425.0000 -88.13552 -86.04217 2.09336 1.87220 -85.78792 476.92077
|
|
1430.0000 -87.28066 -84.68322 2.59745 1.91782 -85.29049 507.91612
|
|
1435.0000 -87.96373 -86.24153 1.72220 1.89370 -85.55352 467.26683
|
|
1440.0000 -87.54714 -85.71700 1.83014 1.83308 -86.21442 430.45783
|
|
1445.0000 -87.58673 -85.74183 1.84490 1.88430 -85.65599 492.16747
|
|
1450.0000 -87.87774 -85.70176 2.17598 1.88316 -85.66844 471.63848
|
|
1455.0000 -87.81660 -85.73946 2.07714 1.87993 -85.70362 451.83614
|
|
1460.0000 -87.32934 -84.34063 2.98872 1.95599 -84.87435 530.66529
|
|
1465.0000 -87.59054 -85.05100 2.53955 1.97654 -84.65031 573.63066
|
|
1470.0000 -88.30005 -85.77866 2.52139 1.91134 -85.36123 501.62456
|
|
1475.0000 -88.23222 -85.80047 2.43175 1.84910 -86.03973 458.34188
|
|
1480.0000 -88.37350 -86.33255 2.04094 1.85941 -85.92733 453.49122
|
|
1485.0000 -88.40080 -86.32586 2.07494 1.83224 -86.22364 426.78769
|
|
1490.0000 -87.88943 -85.62536 2.26407 1.87116 -85.79929 471.76315
|
|
1495.0000 -87.47734 -85.44090 2.03645 1.90498 -85.43049 501.20054
|
|
1500.0000 -87.69378 -85.47827 2.21551 1.91874 -85.28051 509.05571
|
|
MELTING PROCESS: loop number 7 T-loop= 505.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 505.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.32150 0.91092 0.75203
|
|
force_rgl> df(natom) 1.00835 -1.39003 -0.94294
|
|
1505.0000 -87.91590 -85.65531 2.26059 1.89093 -85.58375 499.64299
|
|
1510.0000 -87.42294 -85.06262 2.36032 1.91017 -85.37390 519.79581
|
|
1515.0000 -86.72819 -84.49094 2.23725 1.95512 -84.88384 547.90268
|
|
1520.0000 -87.51757 -85.32494 2.19262 1.95588 -84.87557 523.49947
|
|
1525.0000 -87.86760 -85.72258 2.14501 1.90340 -85.44778 441.30473
|
|
1530.0000 -86.89391 -84.60141 2.29249 1.93483 -85.10511 501.49171
|
|
1535.0000 -87.35979 -85.06305 2.29675 1.95989 -84.83191 542.95427
|
|
1540.0000 -87.61967 -84.50931 3.11037 1.96536 -84.77224 567.86228
|
|
1545.0000 -88.09872 -86.30792 1.79080 1.92007 -85.26599 516.95863
|
|
1550.0000 -87.44702 -85.14203 2.30499 1.87641 -85.74205 480.75780
|
|
1555.0000 -88.25787 -85.93982 2.31805 1.91687 -85.30091 514.77728
|
|
1560.0000 -87.94995 -85.80878 2.14116 1.86804 -85.83323 479.44643
|
|
1565.0000 -88.07957 -86.13199 1.94758 1.86208 -85.89826 440.67066
|
|
1570.0000 -88.05441 -85.51079 2.54362 1.88440 -85.65491 461.61942
|
|
1575.0000 -87.24716 -85.49826 1.74890 1.89518 -85.53739 490.42700
|
|
1580.0000 -87.71218 -85.02489 2.68729 1.89718 -85.51562 491.07631
|
|
1585.0000 -88.10550 -86.06175 2.04376 1.90485 -85.43193 498.71319
|
|
1590.0000 -87.44146 -85.36604 2.07542 1.85852 -85.93707 424.84296
|
|
1595.0000 -87.09697 -84.70905 2.38791 1.93361 -85.11835 504.96348
|
|
1600.0000 -87.56662 -84.99419 2.57243 1.95336 -84.90303 539.60322
|
|
1605.0000 -87.01518 -84.83491 2.18027 1.95236 -84.91392 526.66962
|
|
1610.0000 -87.41993 -84.30451 3.11541 1.96792 -84.74431 542.91435
|
|
1615.0000 -86.84012 -84.38302 2.45709 2.02211 -84.15352 605.23063
|
|
1620.0000 -87.53292 -85.00352 2.52940 1.97613 -84.65480 550.81812
|
|
1625.0000 -87.68739 -85.24892 2.43847 1.90382 -85.44319 501.94533
|
|
1630.0000 -87.77925 -85.38165 2.39761 1.91103 -85.36457 508.30891
|
|
1635.0000 -87.25276 -84.97345 2.27932 1.93549 -85.09788 518.12687
|
|
1640.0000 -87.33339 -84.32165 3.01174 1.97359 -84.68244 540.39495
|
|
1645.0000 -87.33024 -84.89337 2.43687 1.98618 -84.54518 538.82667
|
|
1650.0000 -87.57460 -85.07290 2.50170 1.94921 -84.94829 524.67301
|
|
1655.0000 -87.68785 -85.25476 2.43309 1.93371 -85.11729 517.78183
|
|
1660.0000 -87.27157 -85.32984 1.94173 1.88512 -85.64705 470.11231
|
|
1665.0000 -87.60565 -85.42574 2.17991 1.90960 -85.38012 496.29799
|
|
1670.0000 -87.90405 -85.85046 2.05358 1.90427 -85.43823 487.51994
|
|
1675.0000 -86.83897 -84.71957 2.11940 1.92436 -85.21922 502.15074
|
|
1680.0000 -87.11645 -83.90894 3.20751 2.00001 -84.39440 561.49786
|
|
1685.0000 -86.96549 -84.32775 2.63774 1.96490 -84.77727 540.73704
|
|
1690.0000 -87.40779 -85.14661 2.26118 1.98653 -84.54146 556.42458
|
|
1695.0000 -87.85970 -85.52470 2.33501 1.95160 -84.92223 552.93587
|
|
1700.0000 -87.76622 -85.63835 2.12787 1.90044 -85.48005 487.79328
|
|
1705.0000 -87.55782 -85.07942 2.47840 1.90685 -85.41018 490.43177
|
|
1710.0000 -88.24435 -85.42137 2.82298 1.91242 -85.34937 508.39616
|
|
1715.0000 -87.56585 -84.59097 2.97488 1.92143 -85.25120 490.74408
|
|
1720.0000 -87.60954 -85.15972 2.44982 1.96728 -84.75126 522.65595
|
|
1725.0000 -87.71699 -85.62417 2.09283 1.88183 -85.68297 473.53591
|
|
1730.0000 -87.73158 -85.74086 1.99072 1.89432 -85.54679 505.07852
|
|
1735.0000 -87.48253 -85.55022 1.93230 1.90630 -85.41615 498.63277
|
|
1740.0000 -87.99178 -86.01389 1.97789 1.89851 -85.50106 482.97134
|
|
1745.0000 -88.15501 -85.74553 2.40948 1.88147 -85.68680 454.02391
|
|
1750.0000 -88.90821 -86.70508 2.20314 1.83095 -86.23766 409.15833
|
|
MELTING PROCESS: loop number 8 T-loop= 530.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 530.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.11322 -0.28743 -0.96888
|
|
force_rgl> df(natom) 1.33532 -0.24611 1.75016
|
|
1755.0000 -87.68464 -85.26789 2.41676 1.90156 -85.46786 480.48312
|
|
1760.0000 -87.97905 -86.05441 1.92464 1.88566 -85.64113 483.09523
|
|
1765.0000 -88.11650 -85.73906 2.37744 1.84458 -86.08909 440.21265
|
|
1770.0000 -87.39934 -85.12043 2.27891 1.93514 -85.10167 531.54498
|
|
1775.0000 -87.76040 -85.10113 2.65928 1.97015 -84.72002 527.16694
|
|
1780.0000 -87.61349 -85.05329 2.56020 1.93373 -85.11711 526.14684
|
|
1785.0000 -88.07599 -85.22519 2.85080 1.93443 -85.10944 522.84780
|
|
1790.0000 -87.18494 -85.12372 2.06123 1.91362 -85.33630 504.47933
|
|
1795.0000 -87.14026 -84.61421 2.52605 1.92149 -85.25049 495.36725
|
|
1800.0000 -87.58328 -85.20079 2.38249 1.94667 -84.97597 535.05528
|
|
1805.0000 -87.61627 -85.32453 2.29174 1.90136 -85.46995 475.25436
|
|
1810.0000 -87.86852 -85.54554 2.32297 1.93424 -85.11150 517.70610
|
|
1815.0000 -87.83792 -85.41638 2.42154 1.92173 -85.24794 522.78587
|
|
1820.0000 -87.67408 -84.53253 3.14155 1.95370 -84.89936 549.50818
|
|
1825.0000 -87.40177 -84.84992 2.55185 1.96967 -84.72526 566.34827
|
|
1830.0000 -87.36596 -84.43253 2.93342 1.99524 -84.44641 571.09333
|
|
1835.0000 -86.51697 -84.10528 2.41169 1.96512 -84.77484 542.84164
|
|
1840.0000 -85.92539 -83.89392 2.03147 2.00960 -84.28994 577.01536
|
|
1845.0000 -87.28649 -84.12354 3.16295 2.08801 -83.43504 681.84065
|
|
1850.0000 -87.01793 -84.66804 2.34989 1.98546 -84.55308 559.93339
|
|
1855.0000 -87.32008 -84.78395 2.53614 1.99144 -84.48786 548.53659
|
|
1860.0000 -86.84368 -83.81630 3.02738 2.02630 -84.10784 596.49386
|
|
1865.0000 -86.96201 -84.51128 2.45073 2.03628 -83.99901 607.35599
|
|
1870.0000 -86.64256 -84.20552 2.43704 2.01489 -84.23226 572.84757
|
|
1875.0000 -86.89213 -84.81787 2.07425 1.96911 -84.73131 539.69054
|
|
1880.0000 -87.47420 -84.38978 3.08442 1.96088 -84.82106 534.71507
|
|
1885.0000 -87.76385 -85.28757 2.47628 1.96123 -84.81727 541.56435
|
|
1890.0000 -87.12365 -85.30198 1.82167 1.89606 -85.52776 492.55377
|
|
1895.0000 -88.15064 -85.58063 2.57001 1.93009 -85.15680 524.47373
|
|
1900.0000 -86.81044 -84.79776 2.01268 1.90219 -85.46096 485.00673
|
|
1905.0000 -86.94185 -84.57894 2.36291 1.97429 -84.67490 530.13609
|
|
1910.0000 -86.69821 -83.77258 2.92563 1.98723 -84.53383 557.78951
|
|
1915.0000 -86.03711 -83.24378 2.79333 2.08735 -83.44223 621.14547
|
|
1920.0000 -86.44291 -84.10996 2.33295 2.06113 -83.72805 618.70191
|
|
1925.0000 -87.46683 -85.14788 2.31895 1.96057 -84.82441 549.27511
|
|
1930.0000 -87.57194 -85.04188 2.53005 1.96299 -84.79808 539.01429
|
|
1935.0000 -87.56887 -85.26836 2.30051 1.95227 -84.91489 546.05763
|
|
1940.0000 -87.74457 -84.78740 2.95717 1.91809 -85.28764 534.87831
|
|
1945.0000 -86.82503 -84.35951 2.46552 1.99833 -84.41278 609.25969
|
|
1950.0000 -87.27905 -84.83340 2.44564 1.94941 -84.94613 520.32805
|
|
1955.0000 -87.52769 -84.89521 2.63248 1.94926 -84.94778 556.61632
|
|
1960.0000 -87.39288 -85.49563 1.89725 1.93660 -85.08576 516.90465
|
|
1965.0000 -87.44426 -85.29875 2.14551 1.92667 -85.19407 496.66804
|
|
1970.0000 -87.41445 -84.46059 2.95386 1.95378 -84.89848 502.88507
|
|
1975.0000 -87.62324 -85.38978 2.23346 1.92608 -85.20043 500.08891
|
|
1980.0000 -87.55003 -85.10885 2.44119 1.91784 -85.29027 489.17464
|
|
1985.0000 -87.30716 -84.73456 2.57260 1.94762 -84.96565 526.28406
|
|
1990.0000 -87.35279 -84.62601 2.72678 1.94230 -85.02367 543.45523
|
|
1995.0000 -87.33288 -84.85851 2.47437 1.99011 -84.50243 614.72063
|
|
2000.0000 -87.52747 -84.89079 2.63668 1.95348 -84.90170 568.08836
|
|
MELTING PROCESS: loop number 9 T-loop= 555.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 555.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.51453 0.10421 1.40549
|
|
force_rgl> df(natom) -1.16759 0.48068 1.47912
|
|
2005.0000 -87.37944 -85.33838 2.04106 1.90310 -85.45098 471.19828
|
|
2010.0000 -87.54633 -84.50947 3.03686 2.00242 -84.36812 584.52657
|
|
2015.0000 -86.87374 -85.25662 1.61713 1.94466 -84.99793 550.64209
|
|
2020.0000 -87.02793 -84.03551 2.99242 1.98489 -84.55928 549.91185
|
|
2025.0000 -86.62288 -83.98317 2.63971 2.01439 -84.23766 621.60175
|
|
2030.0000 -86.83551 -83.71868 3.11683 2.05232 -83.82413 629.05480
|
|
2035.0000 -86.44346 -83.38922 3.05424 2.06934 -83.63851 624.18786
|
|
2040.0000 -87.04640 -84.39059 2.65582 2.03215 -84.04400 596.36147
|
|
2045.0000 -86.96942 -84.65323 2.31619 1.96745 -84.74946 544.55514
|
|
2050.0000 -86.57817 -84.05397 2.52420 2.02210 -84.15359 590.42621
|
|
2055.0000 -86.48606 -84.00788 2.47818 2.03186 -84.04715 588.07410
|
|
2060.0000 -86.58043 -83.14604 3.43438 2.06839 -83.64896 622.39874
|
|
2065.0000 -85.94414 -82.79492 3.14922 2.14656 -82.79670 686.42962
|
|
2070.0000 -87.03248 -84.09094 2.94155 2.04925 -83.85760 594.38558
|
|
2075.0000 -86.66825 -83.92870 2.73955 2.00913 -84.29503 577.48768
|
|
2080.0000 -86.46792 -83.37928 3.08864 2.06598 -83.67522 617.67149
|
|
2085.0000 -87.02378 -84.53343 2.49034 2.05393 -83.80658 632.64824
|
|
2090.0000 -86.84985 -84.64744 2.20241 1.98864 -84.51840 557.65667
|
|
2095.0000 -87.14524 -84.61207 2.53316 1.96406 -84.78635 537.56317
|
|
2100.0000 -87.55803 -85.11645 2.44158 1.94300 -85.01599 495.36157
|
|
2105.0000 -87.91586 -85.37642 2.53944 1.90515 -85.42862 503.30234
|
|
2110.0000 -86.96906 -85.07419 1.89487 1.93856 -85.06442 497.55700
|
|
2115.0000 -87.72547 -84.65893 3.06654 1.96462 -84.78030 523.20948
|
|
2120.0000 -86.93709 -83.97342 2.96367 1.97072 -84.71374 546.58490
|
|
2125.0000 -87.18474 -84.68889 2.49585 2.01826 -84.19543 590.54001
|
|
2130.0000 -87.17286 -84.90008 2.27278 1.94261 -85.02027 548.79829
|
|
2135.0000 -86.94068 -84.91009 2.03059 1.97192 -84.70075 551.86182
|
|
2140.0000 -87.28902 -84.30630 2.98272 1.96893 -84.73326 566.00028
|
|
2145.0000 -87.22640 -84.18830 3.03810 2.01778 -84.20068 607.73121
|
|
2150.0000 -87.41495 -84.88988 2.52507 1.96827 -84.74052 533.15542
|
|
2155.0000 -86.99552 -84.61134 2.38418 1.95963 -84.83464 545.15386
|
|
2160.0000 -86.37620 -83.91768 2.45852 1.99144 -84.48786 572.87169
|
|
2165.0000 -87.20373 -84.42203 2.78170 2.03033 -84.06384 566.88519
|
|
2170.0000 -87.25794 -84.47151 2.78643 1.98859 -84.51898 568.63436
|
|
2175.0000 -86.65455 -83.98451 2.67004 2.00951 -84.29090 595.36286
|
|
2180.0000 -86.70343 -84.26061 2.44282 2.01901 -84.18724 591.99375
|
|
2185.0000 -88.01656 -85.38009 2.63647 1.99846 -84.41134 595.56688
|
|
2190.0000 -87.58589 -85.22309 2.36280 1.89937 -85.49167 490.08685
|
|
2195.0000 -87.21129 -84.26873 2.94256 1.93987 -85.05011 495.52705
|
|
2200.0000 -87.66833 -85.01433 2.65400 1.95100 -84.92874 546.11011
|
|
2205.0000 -87.31245 -84.99631 2.31614 1.97089 -84.71196 568.44823
|
|
2210.0000 -87.33748 -85.06232 2.27516 1.93110 -85.14578 541.22689
|
|
2215.0000 -87.80513 -85.50192 2.30321 1.90627 -85.41649 486.65765
|
|
2220.0000 -87.29590 -84.93011 2.36579 1.93414 -85.11265 507.95155
|
|
2225.0000 -87.04597 -84.73520 2.31076 1.98461 -84.56230 557.08976
|
|
2230.0000 -87.49571 -85.19992 2.29579 1.96237 -84.80486 526.52202
|
|
2235.0000 -87.26959 -84.99707 2.27252 1.92511 -85.21103 515.54434
|
|
2240.0000 -87.89871 -85.61227 2.28644 1.90145 -85.46907 467.53974
|
|
2245.0000 -87.77459 -85.64964 2.12495 1.91981 -85.26887 495.95887
|
|
2250.0000 -88.04674 -85.96189 2.08485 1.85005 -86.02938 467.88614
|
|
MELTING PROCESS: loop number 10 T-loop= 580.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 580.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.14785 -1.76670 -0.05801
|
|
force_rgl> df(natom) -1.15416 -1.65761 1.29534
|
|
2255.0000 -88.31154 -86.01345 2.29809 1.85823 -85.94019 481.39406
|
|
2260.0000 -87.93410 -85.27883 2.65527 1.89138 -85.57886 516.14608
|
|
2265.0000 -88.05311 -85.05667 2.99644 1.96087 -84.82116 524.46736
|
|
2270.0000 -87.24423 -84.29527 2.94896 1.98368 -84.57250 561.58763
|
|
2275.0000 -87.12613 -83.85040 3.27573 2.02394 -84.13356 631.33049
|
|
2280.0000 -86.86903 -84.32434 2.54469 1.99561 -84.44246 594.12392
|
|
2285.0000 -86.78368 -84.08368 2.70000 2.03478 -84.01532 598.29214
|
|
2290.0000 -87.51866 -84.80865 2.71001 1.98789 -84.52663 562.98258
|
|
2295.0000 -87.05115 -84.71963 2.33152 1.96430 -84.78373 567.75269
|
|
2300.0000 -87.21472 -84.35511 2.85960 1.97111 -84.70949 571.33296
|
|
2305.0000 -87.13153 -84.75483 2.37670 1.97624 -84.65362 562.94165
|
|
2310.0000 -86.83276 -84.08100 2.75176 2.00514 -84.33856 567.45206
|
|
2315.0000 -87.42948 -84.17166 3.25782 2.00659 -84.32275 599.95202
|
|
2320.0000 -87.04628 -85.49602 1.55026 1.96263 -84.80197 540.22891
|
|
2325.0000 -87.66883 -85.03608 2.63275 1.91601 -85.31025 488.05893
|
|
2330.0000 -87.48508 -84.81017 2.67490 1.94529 -84.99103 526.75503
|
|
2335.0000 -86.85647 -84.57367 2.28279 1.98660 -84.54063 563.45347
|
|
2340.0000 -87.12572 -84.57757 2.54815 2.01948 -84.18220 617.88212
|
|
2345.0000 -87.55831 -85.35191 2.20640 1.93928 -85.05653 523.04748
|
|
2350.0000 -87.19084 -84.65637 2.53447 1.92596 -85.20175 519.14295
|
|
2355.0000 -86.91466 -84.46370 2.45096 1.97737 -84.64124 540.17021
|
|
2360.0000 -87.45426 -84.09909 3.35517 1.97684 -84.64711 548.82100
|
|
2365.0000 -86.75341 -84.04727 2.70614 2.03105 -84.05603 621.73618
|
|
2370.0000 -87.11495 -84.13093 2.98402 2.00850 -84.30186 598.89691
|
|
2375.0000 -86.68621 -84.39146 2.29474 2.00801 -84.30720 595.48789
|
|
2380.0000 -86.92130 -84.07775 2.84355 2.01928 -84.18435 555.79969
|
|
2385.0000 -86.44747 -83.83342 2.61405 2.02766 -84.09298 563.13987
|
|
2390.0000 -87.09843 -84.53633 2.56210 2.04911 -83.85909 595.75818
|
|
2395.0000 -86.06630 -83.01793 3.04838 2.07071 -83.62367 598.46645
|
|
2400.0000 -85.59378 -82.00621 3.58757 2.14231 -82.84296 659.62922
|
|
2405.0000 -86.46187 -84.42880 2.03307 2.07686 -83.55653 580.73325
|
|
2410.0000 -88.02841 -85.04291 2.98551 1.99874 -84.40826 547.02711
|
|
2415.0000 -87.53193 -85.27607 2.25587 1.92303 -85.23374 528.04207
|
|
2420.0000 -88.07078 -85.38781 2.68298 1.90726 -85.40563 502.85818
|
|
2425.0000 -86.69995 -84.33928 2.36066 1.94710 -84.97130 523.28871
|
|
2430.0000 -86.72771 -84.05324 2.67447 2.02615 -84.10943 586.52516
|
|
2435.0000 -86.71629 -84.37388 2.34241 1.99282 -84.47278 557.48230
|
|
2440.0000 -87.32986 -84.12215 3.20771 2.00794 -84.30793 583.28478
|
|
2445.0000 -87.25239 -84.28723 2.96516 2.01180 -84.26591 597.56416
|
|
2450.0000 -85.54904 -83.13703 2.41201 2.04602 -83.89285 607.27265
|
|
2455.0000 -86.45240 -83.39672 3.05568 2.07922 -83.53086 606.98808
|
|
2460.0000 -86.24703 -82.96676 3.28027 2.12971 -82.98036 658.99830
|
|
2465.0000 -86.36210 -83.42232 2.93978 2.13135 -82.96251 681.31449
|
|
2470.0000 -85.74249 -83.09834 2.64415 2.09663 -83.34100 654.83495
|
|
2475.0000 -86.02398 -82.53768 3.48629 2.13231 -82.95202 673.56952
|
|
2480.0000 -86.25955 -83.36832 2.89123 2.13998 -82.86843 698.93863
|
|
2485.0000 -86.85717 -83.90518 2.95199 2.07560 -83.57026 647.39803
|
|
2490.0000 -86.47850 -83.63228 2.84622 2.06913 -83.64083 626.07546
|
|
2495.0000 -87.13239 -83.76229 3.37010 2.07205 -83.60906 640.52942
|
|
2500.0000 -87.08262 -84.57559 2.50704 2.01599 -84.22023 588.65636
|
|
MELTING PROCESS: loop number 11 T-loop= 605.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 605.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.66904 -1.48241 -0.59454
|
|
force_rgl> df(natom) -0.17719 -1.47421 3.38493
|
|
2505.0000 -86.48947 -83.59217 2.89730 1.99484 -84.45078 551.93209
|
|
2510.0000 -85.78138 -82.86149 2.91990 2.11225 -83.17077 659.71820
|
|
2515.0000 -86.73742 -82.81785 3.91957 2.11724 -83.11634 646.23597
|
|
2520.0000 -87.17761 -83.47913 3.69848 2.09840 -83.32170 677.64311
|
|
2525.0000 -87.21921 -84.58060 2.63861 2.02201 -84.15459 614.73082
|
|
2530.0000 -86.77347 -83.51558 3.25789 1.99718 -84.42526 564.36831
|
|
2535.0000 -87.04996 -83.76343 3.28653 2.03806 -83.97957 573.79645
|
|
2540.0000 -87.14907 -84.22217 2.92690 2.01793 -84.19912 588.81479
|
|
2545.0000 -87.21149 -84.20384 3.00766 1.98295 -84.58040 561.79941
|
|
2550.0000 -86.08625 -83.31624 2.77000 2.04447 -83.90967 614.27421
|
|
2555.0000 -86.76367 -83.65810 3.10557 2.06941 -83.63784 638.89320
|
|
2560.0000 -86.58577 -83.60615 2.97962 2.07445 -83.58281 619.11676
|
|
2565.0000 -87.21000 -84.87986 2.33015 2.03990 -83.95950 600.02106
|
|
2570.0000 -87.05462 -84.36922 2.68540 1.98627 -84.54425 550.72190
|
|
2575.0000 -87.63954 -84.87849 2.76105 1.97233 -84.69618 554.91594
|
|
2580.0000 -87.16949 -84.08991 3.07957 1.96011 -84.82950 563.95292
|
|
2585.0000 -86.48919 -83.54325 2.94594 2.05367 -83.80936 650.54776
|
|
2590.0000 -86.43069 -83.15629 3.27439 2.07772 -83.54715 649.81937
|
|
2595.0000 -86.82262 -83.43495 3.38767 2.09668 -83.34053 653.49600
|
|
2600.0000 -85.94861 -83.26233 2.68628 2.09049 -83.40793 639.23897
|
|
2605.0000 -87.02096 -83.94194 3.07903 2.09442 -83.36514 661.26982
|
|
2610.0000 -86.42615 -83.81407 2.61208 2.03655 -83.99603 600.10261
|
|
2615.0000 -86.64802 -83.82847 2.81955 2.06792 -83.65407 628.59690
|
|
2620.0000 -87.54251 -84.56470 2.97781 2.02212 -84.15334 608.47991
|
|
2625.0000 -87.62195 -84.87602 2.74593 1.97569 -84.65956 561.38827
|
|
2630.0000 -86.21829 -83.66119 2.55710 2.03166 -84.04933 614.79788
|
|
2635.0000 -86.40120 -82.86966 3.53154 2.08433 -83.47513 623.32624
|
|
2640.0000 -86.14564 -83.25826 2.88738 2.13879 -82.88141 708.82427
|
|
2645.0000 -86.69260 -83.98029 2.71231 2.07834 -83.54046 655.25331
|
|
2650.0000 -87.25026 -84.79236 2.45790 2.02239 -84.15045 606.77065
|
|
2655.0000 -87.04018 -84.81688 2.22330 1.93501 -85.10308 528.56654
|
|
2660.0000 -87.21950 -84.12556 3.09394 1.98484 -84.55981 592.98118
|
|
2665.0000 -87.20697 -83.57703 3.62994 2.03016 -84.06574 635.57032
|
|
2670.0000 -87.01786 -84.04236 2.97549 2.00568 -84.33265 597.70331
|
|
2675.0000 -85.82207 -83.40546 2.41661 2.06829 -83.64996 630.15938
|
|
2680.0000 -86.06023 -83.82345 2.23678 2.06888 -83.64360 645.07079
|
|
2685.0000 -86.98766 -83.76567 3.22199 2.06976 -83.63398 635.65925
|
|
2690.0000 -86.85079 -83.60159 3.24921 2.04466 -83.90767 640.24991
|
|
2695.0000 -86.40857 -83.68988 2.71869 2.05915 -83.74963 609.21651
|
|
2700.0000 -86.06650 -82.95758 3.10892 2.11717 -83.11710 666.40436
|
|
2705.0000 -85.67193 -83.72849 1.94344 2.11828 -83.10494 676.18923
|
|
2710.0000 -86.45641 -83.97492 2.48149 2.04828 -83.86820 569.14966
|
|
2715.0000 -86.30165 -84.02965 2.27200 2.04179 -83.93897 596.85910
|
|
2720.0000 -87.17631 -84.31100 2.86532 1.99035 -84.49976 578.74902
|
|
2725.0000 -86.82248 -84.23638 2.58610 2.01422 -84.23955 603.30354
|
|
2730.0000 -87.75226 -85.21760 2.53467 1.96986 -84.72314 557.28518
|
|
2735.0000 -87.31400 -84.60559 2.70841 1.96747 -84.74921 582.58727
|
|
2740.0000 -87.23739 -84.91661 2.32077 1.97006 -84.72102 582.08103
|
|
2745.0000 -87.30099 -84.08910 3.21188 1.99942 -84.40092 600.51289
|
|
2750.0000 -87.26961 -83.86392 3.40569 2.02352 -84.13815 588.96623
|
|
MELTING PROCESS: loop number 12 T-loop= 630.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 630.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.85491 0.41582 -0.36375
|
|
force_rgl> df(natom) 2.35498 1.81858 -1.23649
|
|
2755.0000 -87.20164 -84.40641 2.79523 2.05272 -83.81975 615.76774
|
|
2760.0000 -86.68745 -83.59783 3.08961 2.04129 -83.94433 590.14756
|
|
2765.0000 -86.49589 -84.11539 2.38050 2.09265 -83.38442 639.22707
|
|
2770.0000 -86.63612 -83.19255 3.44357 2.00917 -84.29457 550.98986
|
|
2775.0000 -86.29762 -83.26067 3.03695 2.10670 -83.23122 678.23787
|
|
2780.0000 -85.74526 -82.69287 3.05239 2.11108 -83.18350 686.81524
|
|
2785.0000 -86.04153 -83.42951 2.61203 2.11682 -83.12088 705.96358
|
|
2790.0000 -87.27417 -84.42670 2.84747 2.04389 -83.91605 590.19899
|
|
2795.0000 -85.96055 -83.73025 2.23030 2.04110 -83.94644 580.39422
|
|
2800.0000 -85.56954 -82.87766 2.69187 2.09333 -83.37698 613.13957
|
|
2805.0000 -85.25981 -82.82286 2.43695 2.16667 -82.57738 649.49869
|
|
2810.0000 -86.79397 -83.60338 3.19060 2.10733 -83.22441 651.86110
|
|
2815.0000 -87.02553 -83.96202 3.06352 2.05973 -83.74331 634.65647
|
|
2820.0000 -87.23299 -84.11106 3.12193 2.05497 -83.79524 629.75088
|
|
2825.0000 -86.66923 -84.14673 2.52250 2.03303 -84.03439 606.55419
|
|
2830.0000 -86.85012 -84.07487 2.77525 2.02548 -84.11679 632.04171
|
|
2835.0000 -86.67742 -84.56034 2.11707 1.99263 -84.47493 569.71911
|
|
2840.0000 -87.59634 -85.04371 2.55264 1.96984 -84.72337 568.77418
|
|
2845.0000 -87.04696 -84.05227 2.99469 1.98232 -84.58727 571.44395
|
|
2850.0000 -86.47183 -83.45225 3.01958 2.04793 -83.87193 631.52173
|
|
2855.0000 -86.53934 -83.89985 2.63949 2.07864 -83.53721 624.41310
|
|
2860.0000 -86.84671 -84.03747 2.80924 2.07070 -83.62369 626.94865
|
|
2865.0000 -86.49584 -83.90057 2.59527 2.03205 -84.04516 618.77930
|
|
2870.0000 -86.82228 -84.24745 2.57483 1.97963 -84.61667 566.35688
|
|
2875.0000 -86.47901 -83.35117 3.12784 2.09802 -83.32587 662.92779
|
|
2880.0000 -86.68694 -83.70521 2.98173 2.08287 -83.49102 657.86976
|
|
2885.0000 -86.58620 -83.08200 3.50420 2.01603 -84.21979 591.92480
|
|
2890.0000 -86.71155 -83.61541 3.09615 2.12193 -83.06520 655.79027
|
|
2895.0000 -86.40810 -83.86518 2.54293 2.07368 -83.59124 632.17441
|
|
2900.0000 -85.83315 -82.96305 2.87011 2.04807 -83.87047 590.75370
|
|
2905.0000 -85.96797 -82.92819 3.03978 2.12297 -83.05387 669.25013
|
|
2910.0000 -86.12177 -83.47195 2.64982 2.07669 -83.55846 652.36376
|
|
2915.0000 -86.63533 -83.93140 2.70392 2.10719 -83.22584 687.68768
|
|
2920.0000 -86.54194 -84.34881 2.19313 2.04799 -83.87131 635.65530
|
|
2925.0000 -87.13169 -83.83207 3.29962 2.04656 -83.88695 631.70820
|
|
2930.0000 -86.98512 -84.36555 2.61957 2.02974 -84.07030 601.51451
|
|
2935.0000 -86.86187 -84.85064 2.01123 1.99184 -84.48354 563.06774
|
|
2940.0000 -87.81803 -85.07139 2.74664 1.94844 -84.95669 539.11892
|
|
2945.0000 -86.88579 -84.05078 2.83501 2.01188 -84.26504 624.17922
|
|
2950.0000 -86.15520 -83.61526 2.53994 2.03643 -83.99734 639.15256
|
|
2955.0000 -87.26061 -84.99335 2.26725 1.99971 -84.39773 557.96170
|
|
2960.0000 -87.53591 -84.96599 2.56992 1.96978 -84.72408 566.19150
|
|
2965.0000 -86.98822 -84.17002 2.81819 1.97982 -84.61455 571.18633
|
|
2970.0000 -87.12996 -84.08132 3.04865 2.03899 -83.96942 603.02504
|
|
2975.0000 -86.95576 -84.45749 2.49827 1.99407 -84.45917 570.85879
|
|
2980.0000 -86.33170 -83.61385 2.71784 1.98421 -84.56666 560.31205
|
|
2985.0000 -87.43160 -84.51686 2.91474 2.06062 -83.73360 629.01159
|
|
2990.0000 -87.09355 -84.04440 3.04915 2.04633 -83.88941 653.12701
|
|
2995.0000 -86.14744 -83.60906 2.53838 2.02901 -84.07823 612.57821
|
|
3000.0000 -86.68798 -84.14235 2.54563 2.04304 -83.92525 630.10868
|
|
MELTING PROCESS: loop number 13 T-loop= 655.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 655.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.70212 0.72893 -1.30534
|
|
force_rgl> df(natom) -7.06768 -0.72431 4.12720
|
|
3005.0000 -86.27829 -82.65955 3.61874 2.06702 -83.66388 643.70132
|
|
3010.0000 -86.82249 -83.60051 3.22198 2.09842 -83.32154 675.18863
|
|
3015.0000 -86.62833 -83.58801 3.04032 2.05465 -83.79869 619.16502
|
|
3020.0000 -86.10624 -83.41390 2.69234 2.07193 -83.61036 631.06071
|
|
3025.0000 -86.45851 -83.07710 3.38140 2.06912 -83.64097 653.17369
|
|
3030.0000 -86.56427 -83.41061 3.15365 2.14691 -82.79280 686.34454
|
|
3035.0000 -86.63199 -83.71302 2.91896 2.09625 -83.34520 667.54336
|
|
3040.0000 -86.20659 -83.55657 2.65002 2.06458 -83.69048 630.18233
|
|
3045.0000 -86.32505 -83.30852 3.01654 2.04681 -83.88421 592.45061
|
|
3050.0000 -87.05075 -83.62772 3.42303 2.08021 -83.52007 647.94334
|
|
3055.0000 -87.50741 -84.33880 3.16861 2.07282 -83.60059 635.37943
|
|
3060.0000 -86.66690 -84.29492 2.37198 1.98267 -84.58349 566.07199
|
|
3065.0000 -86.44755 -83.77464 2.67290 2.04198 -83.93684 600.12971
|
|
3070.0000 -87.57528 -84.14438 3.43090 2.10024 -83.30169 664.79246
|
|
3075.0000 -87.30645 -85.12758 2.17887 1.99830 -84.41313 560.73915
|
|
3080.0000 -87.02828 -84.15013 2.87814 1.96488 -84.77751 538.75380
|
|
3085.0000 -86.74337 -83.80281 2.94056 2.02771 -84.09246 588.70149
|
|
3090.0000 -86.85362 -83.58496 3.26867 2.05883 -83.75314 608.80280
|
|
3095.0000 -86.62677 -83.98863 2.63814 2.08242 -83.49597 664.30981
|
|
3100.0000 -86.78235 -83.02404 3.75831 2.06974 -83.63423 663.50380
|
|
3105.0000 -86.27538 -83.15986 3.11552 2.12638 -83.01671 698.89966
|
|
3110.0000 -86.59159 -83.14594 3.44565 2.09219 -83.38939 645.18705
|
|
3115.0000 -86.75613 -83.30324 3.45290 2.09485 -83.36038 649.16050
|
|
3120.0000 -86.76691 -83.92387 2.84304 2.07403 -83.58738 657.01223
|
|
3125.0000 -86.43141 -83.27954 3.15187 2.02562 -84.11519 595.02533
|
|
3130.0000 -86.36699 -83.22411 3.14288 2.06486 -83.68737 638.88413
|
|
3135.0000 -87.12290 -84.18031 2.94259 2.05885 -83.75297 634.22257
|
|
3140.0000 -86.57596 -83.96941 2.60655 2.01118 -84.27270 585.13414
|
|
3145.0000 -86.97237 -83.48207 3.49030 2.04740 -83.87771 621.38373
|
|
3150.0000 -86.14989 -83.45845 2.69144 2.07538 -83.57269 634.38117
|
|
3155.0000 -86.70725 -83.39174 3.31551 2.08717 -83.44417 643.46146
|
|
3160.0000 -86.01912 -82.82895 3.19017 2.15508 -82.70373 742.44623
|
|
3165.0000 -87.07562 -83.38552 3.69010 2.07352 -83.59294 660.48080
|
|
3170.0000 -86.90781 -84.01423 2.89358 2.02007 -84.17575 605.22890
|
|
3175.0000 -86.26667 -83.48116 2.78551 2.04930 -83.85700 622.28722
|
|
3180.0000 -86.85799 -83.71009 3.14790 2.06889 -83.64347 614.74180
|
|
3185.0000 -86.89456 -84.07373 2.82082 2.02739 -84.09596 618.44352
|
|
3190.0000 -86.63772 -83.92844 2.70928 2.03397 -84.02420 628.70771
|
|
3195.0000 -87.54728 -84.39267 3.15461 2.02530 -84.11875 620.42337
|
|
3200.0000 -86.45839 -83.10916 3.34923 2.09857 -83.31992 651.43844
|
|
3205.0000 -85.87930 -82.47277 3.40653 2.16669 -82.57717 705.55115
|
|
3210.0000 -86.38162 -82.00969 4.37192 2.19616 -82.25583 742.54500
|
|
3215.0000 -85.80026 -83.10764 2.69262 2.14816 -82.77924 707.00807
|
|
3220.0000 -85.09652 -82.20715 2.88937 2.17025 -82.53835 707.37610
|
|
3225.0000 -85.27003 -83.13934 2.13069 2.16760 -82.56727 717.93910
|
|
3230.0000 -86.13718 -82.36308 3.77410 2.17359 -82.50195 691.94333
|
|
3235.0000 -86.51733 -83.06688 3.45045 2.12263 -83.05756 669.69547
|
|
3240.0000 -87.05016 -83.32981 3.72035 2.10689 -83.22918 676.68516
|
|
3245.0000 -86.33800 -83.17818 3.15981 2.06909 -83.64124 659.36167
|
|
3250.0000 -86.17937 -83.05939 3.11997 2.09848 -83.32085 677.57228
|
|
MELTING PROCESS: loop number 14 T-loop= 680.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 680.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.97591 -0.59913 0.46641
|
|
force_rgl> df(natom) -0.43774 0.19754 -1.48008
|
|
3255.0000 -86.87554 -83.34132 3.53422 2.06596 -83.67543 649.92088
|
|
3260.0000 -86.05962 -82.32774 3.73187 2.13960 -82.87257 686.11144
|
|
3265.0000 -85.78500 -82.70412 3.08088 2.19579 -82.25991 734.91138
|
|
3270.0000 -85.14952 -81.59621 3.55332 2.22382 -81.95429 771.08897
|
|
3275.0000 -86.08273 -82.03095 4.05177 2.28183 -81.32185 826.67724
|
|
3280.0000 -85.03734 -82.64104 2.39630 2.20075 -82.20583 721.94700
|
|
3285.0000 -85.29482 -82.84140 2.45342 2.17834 -82.45022 703.98964
|
|
3290.0000 -86.12058 -82.59728 3.52330 2.08475 -83.47049 633.46014
|
|
3295.0000 -86.71714 -83.82606 2.89108 2.13819 -82.88792 706.42802
|
|
3300.0000 -86.28046 -83.77553 2.50493 2.08834 -83.43140 680.18677
|
|
3305.0000 -87.08634 -84.18692 2.89941 2.05006 -83.84879 641.92300
|
|
3310.0000 -86.70474 -83.47612 3.22863 2.07715 -83.55343 669.50776
|
|
3315.0000 -87.00568 -83.93183 3.07385 2.08603 -83.45659 660.86866
|
|
3320.0000 -85.09730 -81.83253 3.26477 2.18066 -82.42487 690.79377
|
|
3325.0000 -85.95243 -82.42565 3.52678 2.19206 -82.30059 773.19989
|
|
3330.0000 -85.73706 -82.00585 3.73121 2.15689 -82.68407 716.96629
|
|
3335.0000 -86.53253 -83.51931 3.01322 2.11425 -83.14891 661.23550
|
|
3340.0000 -86.44490 -82.71296 3.73194 2.13101 -82.96616 674.51542
|
|
3345.0000 -85.51810 -82.19628 3.32182 2.15353 -82.72063 700.58507
|
|
3350.0000 -85.45633 -81.51406 3.94228 2.24272 -81.74821 758.75338
|
|
3355.0000 -86.41143 -83.38020 3.03122 2.17205 -82.51876 741.97291
|
|
3360.0000 -86.69063 -83.35461 3.33602 2.10241 -83.27800 645.93124
|
|
3365.0000 -86.81765 -83.02995 3.78770 2.09499 -83.35893 670.18200
|
|
3370.0000 -86.60233 -83.41272 3.18960 2.11724 -83.11632 690.30007
|
|
3375.0000 -86.30517 -83.16428 3.14089 2.10426 -83.25779 670.05981
|
|
3380.0000 -86.11050 -82.57878 3.53172 2.17011 -82.53991 713.15123
|
|
3385.0000 -87.11280 -84.09166 3.02114 2.10371 -83.26387 669.34485
|
|
3390.0000 -86.23361 -82.61036 3.62325 2.09402 -83.36945 685.00583
|
|
3395.0000 -86.85230 -84.13333 2.71897 2.14633 -82.79911 709.97271
|
|
3400.0000 -86.78343 -84.14875 2.63468 2.03752 -83.98548 605.53609
|
|
3405.0000 -86.17960 -83.01005 3.16955 2.08092 -83.51229 652.76287
|
|
3410.0000 -85.75346 -82.50972 3.24374 2.13649 -82.90642 686.83891
|
|
3415.0000 -85.54301 -81.45996 4.08305 2.21414 -82.05984 782.35521
|
|
3420.0000 -86.14148 -83.05986 3.08162 2.13772 -82.89300 680.75364
|
|
3425.0000 -85.56712 -81.85545 3.71167 2.16928 -82.54891 737.49217
|
|
3430.0000 -85.46866 -82.52293 2.94573 2.16834 -82.55918 724.61608
|
|
3435.0000 -85.68409 -81.61137 4.07272 2.20828 -82.12378 786.56398
|
|
3440.0000 -86.03297 -82.23627 3.79670 2.23891 -81.78975 789.73066
|
|
3445.0000 -84.86105 -81.56423 3.29682 2.18991 -82.32406 773.17706
|
|
3450.0000 -86.46652 -83.18919 3.27732 2.20608 -82.14770 746.57915
|
|
3455.0000 -87.11942 -83.00901 4.11041 2.10806 -83.21637 659.53180
|
|
3460.0000 -86.59898 -83.30076 3.29822 2.12416 -83.04087 660.93124
|
|
3465.0000 -85.83579 -82.50258 3.33320 2.10849 -83.21168 683.82365
|
|
3470.0000 -86.79816 -84.18159 2.61657 2.09729 -83.33387 659.32436
|
|
3475.0000 -87.08993 -84.15621 2.93372 2.03210 -84.04455 607.17799
|
|
3480.0000 -86.53625 -83.28731 3.24895 2.09199 -83.39158 653.01075
|
|
3485.0000 -87.08401 -84.26345 2.82055 2.06525 -83.68310 641.33550
|
|
3490.0000 -87.01597 -83.92066 3.09530 1.97964 -84.61652 569.08000
|
|
3495.0000 -87.39824 -84.05230 3.34593 2.00882 -84.29834 624.13182
|
|
3500.0000 -86.59174 -82.94660 3.64513 2.07238 -83.60540 668.61936
|
|
MELTING PROCESS: loop number 15 T-loop= 705.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 705.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.52357 1.84086 5.53698
|
|
force_rgl> df(natom) 4.35025 -1.14947 1.61778
|
|
3505.0000 -86.57023 -82.90661 3.66362 2.14497 -82.81400 714.33345
|
|
3510.0000 -85.40763 -82.08845 3.31918 2.18951 -82.32842 760.22998
|
|
3515.0000 -84.42386 -81.15949 3.26437 2.26642 -81.48981 759.06275
|
|
3520.0000 -85.33411 -82.67608 2.65803 2.24315 -81.74353 755.76055
|
|
3525.0000 -85.93579 -83.25072 2.68507 2.12939 -82.98390 655.72182
|
|
3530.0000 -85.91775 -82.88434 3.03341 2.10651 -83.23333 678.78056
|
|
3535.0000 -85.91857 -82.88068 3.03790 2.13039 -82.97293 704.01991
|
|
3540.0000 -85.92570 -82.36103 3.56467 2.14606 -82.80206 672.87853
|
|
3545.0000 -85.36721 -81.89775 3.46946 2.19430 -82.27615 711.71367
|
|
3550.0000 -85.28407 -81.48162 3.80245 2.21773 -82.02070 781.25950
|
|
3555.0000 -85.43048 -82.01802 3.41246 2.21360 -82.06570 761.91554
|
|
3560.0000 -85.54563 -81.24526 4.30037 2.24656 -81.70638 790.62247
|
|
3565.0000 -86.08263 -81.65290 4.42973 2.27763 -81.36768 795.18658
|
|
3570.0000 -85.65490 -82.27519 3.37971 2.21365 -82.06514 755.40188
|
|
3575.0000 -85.91680 -82.57338 3.34342 2.18352 -82.39365 728.39185
|
|
3580.0000 -86.72287 -82.96955 3.75332 2.13462 -82.92688 704.01464
|
|
3585.0000 -85.87048 -82.91540 2.95508 2.14296 -82.83588 693.14094
|
|
3590.0000 -86.12626 -82.26962 3.85664 2.20251 -82.18666 704.79608
|
|
3595.0000 -86.14188 -82.75278 3.38910 2.19534 -82.26485 738.24461
|
|
3600.0000 -85.53948 -81.82939 3.71009 2.17883 -82.44487 754.42803
|
|
3605.0000 -85.31287 -81.92065 3.39222 2.19501 -82.26840 756.41580
|
|
3610.0000 -85.85565 -82.95429 2.90136 2.18013 -82.43062 715.77019
|
|
3615.0000 -85.98614 -82.83195 3.15420 2.14370 -82.82783 695.79291
|
|
3620.0000 -85.29119 -82.05668 3.23451 2.15345 -82.72149 736.29259
|
|
3625.0000 -86.40599 -82.72261 3.68338 2.20968 -82.10849 755.84885
|
|
3630.0000 -86.30273 -83.11104 3.19169 2.14173 -82.84935 700.31273
|
|
3635.0000 -85.16450 -82.31624 2.84826 2.16222 -82.62591 700.77538
|
|
3640.0000 -86.98729 -83.61159 3.37570 2.11907 -83.09638 672.01449
|
|
3645.0000 -86.02316 -82.28849 3.73467 2.12254 -83.05850 676.61477
|
|
3650.0000 -86.84590 -83.60464 3.24126 2.19405 -82.27893 719.33200
|
|
3655.0000 -85.67712 -82.90708 2.77004 2.05204 -83.82716 609.24527
|
|
3660.0000 -85.56301 -82.51508 3.04793 2.14816 -82.77918 671.84014
|
|
3665.0000 -85.90531 -83.08509 2.82022 2.15713 -82.68143 735.11388
|
|
3670.0000 -86.26931 -83.30342 2.96589 2.08623 -83.45438 675.73786
|
|
3675.0000 -86.32113 -82.88508 3.43605 2.10741 -83.22345 665.69812
|
|
3680.0000 -86.47756 -83.30434 3.17322 2.13505 -82.92219 720.29186
|
|
3685.0000 -86.05371 -82.42538 3.62833 2.15798 -82.67210 718.09140
|
|
3690.0000 -85.67150 -82.57918 3.09232 2.19089 -82.31338 710.56015
|
|
3695.0000 -85.83603 -82.30522 3.53080 2.14903 -82.76971 676.98078
|
|
3700.0000 -87.09641 -83.48523 3.61119 2.13556 -82.91661 690.49982
|
|
3705.0000 -85.93794 -81.40400 4.53394 2.18600 -82.36660 787.11708
|
|
3710.0000 -85.78171 -83.04156 2.74015 2.17392 -82.49836 731.19680
|
|
3715.0000 -84.88879 -81.74687 3.14192 2.14834 -82.77720 712.83737
|
|
3720.0000 -85.12147 -81.90812 3.21335 2.23942 -81.78424 760.94539
|
|
3725.0000 -85.73193 -82.83318 2.89875 2.13373 -82.93648 660.79037
|
|
3730.0000 -86.26944 -83.09840 3.17104 2.10760 -83.22142 645.29948
|
|
3735.0000 -86.40851 -83.50882 2.89969 2.17759 -82.45834 746.28058
|
|
3740.0000 -86.49532 -83.32580 3.16951 2.07325 -83.59591 614.82092
|
|
3745.0000 -85.88980 -82.53823 3.35157 2.13644 -82.90696 698.50625
|
|
3750.0000 -86.57150 -82.93875 3.63275 2.19398 -82.27965 759.53623
|
|
MELTING PROCESS: loop number 16 T-loop= 730.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 730.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.68037 -0.59062 -1.02240
|
|
force_rgl> df(natom) 1.68517 -2.14102 -0.92078
|
|
3755.0000 -86.10913 -82.49643 3.61271 2.17165 -82.52306 755.09777
|
|
3760.0000 -85.15030 -81.68636 3.46394 2.26829 -81.46943 804.57599
|
|
3765.0000 -86.56559 -82.54811 4.01748 2.20005 -82.21349 728.38814
|
|
3770.0000 -85.79581 -81.72846 4.06735 2.21379 -82.06369 728.03868
|
|
3775.0000 -85.48192 -82.46794 3.01398 2.18869 -82.33730 756.06151
|
|
3780.0000 -86.77874 -82.57463 4.20410 2.14776 -82.78353 702.69133
|
|
3785.0000 -85.63156 -82.27857 3.35300 2.16218 -82.62633 735.01402
|
|
3790.0000 -86.88579 -83.71622 3.16957 2.10059 -83.29788 632.41178
|
|
3795.0000 -85.72858 -83.05006 2.67852 2.08185 -83.50219 639.88331
|
|
3800.0000 -86.20282 -82.71772 3.48511 2.13969 -82.87158 683.30650
|
|
3805.0000 -85.76202 -82.74531 3.01671 2.08234 -83.49681 662.81615
|
|
3810.0000 -85.20430 -81.04780 4.15650 2.26293 -81.52792 788.73543
|
|
3815.0000 -85.91398 -82.51780 3.39618 2.22177 -81.97669 780.36781
|
|
3820.0000 -84.76426 -80.82319 3.94107 2.19352 -82.28462 721.42102
|
|
3825.0000 -84.61817 -80.99316 3.62501 2.30158 -81.10653 804.33567
|
|
3830.0000 -85.92440 -82.18318 3.74122 2.24719 -81.69952 790.91117
|
|
3835.0000 -85.94394 -82.97616 2.96778 2.16623 -82.58215 746.01212
|
|
3840.0000 -85.56279 -82.07123 3.49156 2.16364 -82.61048 752.29974
|
|
3845.0000 -85.73830 -82.61987 3.11843 2.15681 -82.68492 728.80037
|
|
3850.0000 -86.29071 -83.02933 3.26137 2.14141 -82.85276 725.44721
|
|
3855.0000 -85.89113 -83.32485 2.56628 2.14016 -82.86639 713.60585
|
|
3860.0000 -86.47624 -82.31917 4.15707 2.13670 -82.90419 692.95785
|
|
3865.0000 -85.28673 -81.61402 3.67271 2.21792 -82.01858 742.00015
|
|
3870.0000 -85.00585 -81.59515 3.41070 2.25184 -81.64876 762.80214
|
|
3875.0000 -85.54152 -82.13793 3.40359 2.16210 -82.62720 717.81978
|
|
3880.0000 -85.51982 -82.81976 2.70006 2.20346 -82.17623 749.10320
|
|
3885.0000 -85.91086 -81.65371 4.25715 2.19153 -82.30635 734.67271
|
|
3890.0000 -86.05534 -81.88651 4.16884 2.21518 -82.04851 746.61441
|
|
3895.0000 -85.49426 -81.52146 3.97281 2.22684 -81.92135 791.12413
|
|
3900.0000 -85.83305 -82.26350 3.56955 2.23206 -81.86447 771.10139
|
|
3905.0000 -85.85310 -81.84639 4.00671 2.20386 -82.17188 762.34767
|
|
3910.0000 -87.28578 -83.73981 3.54596 2.14288 -82.83678 690.22301
|
|
3915.0000 -86.02172 -82.48206 3.53966 2.12956 -82.98204 664.45005
|
|
3920.0000 -85.67021 -83.16514 2.50507 2.13821 -82.88770 701.09703
|
|
3925.0000 -85.47904 -82.56931 2.90973 2.14580 -82.80497 665.36124
|
|
3930.0000 -85.15816 -82.64969 2.50846 2.15700 -82.68280 690.99677
|
|
3935.0000 -85.43427 -82.82042 2.61385 2.15085 -82.74984 736.64749
|
|
3940.0000 -85.86530 -82.44338 3.42192 2.17737 -82.46071 737.90883
|
|
3945.0000 -86.05051 -82.02399 4.02653 2.17262 -82.51252 698.73648
|
|
3950.0000 -85.46293 -82.55428 2.90865 2.19722 -82.24435 731.10645
|
|
3955.0000 -86.09467 -82.50164 3.59303 2.15888 -82.66230 745.03775
|
|
3960.0000 -85.61868 -82.45317 3.16551 2.16515 -82.59401 703.67409
|
|
3965.0000 -85.53279 -81.95502 3.57777 2.19646 -82.25264 739.77261
|
|
3970.0000 -84.92933 -81.07017 3.85916 2.22766 -81.91242 754.34555
|
|
3975.0000 -86.44324 -82.49733 3.94590 2.25657 -81.59721 814.87627
|
|
3980.0000 -86.21081 -83.05018 3.16062 2.17923 -82.44047 740.64487
|
|
3985.0000 -85.83991 -82.73837 3.10155 2.15845 -82.66700 670.10784
|
|
3990.0000 -86.77194 -83.43949 3.33245 2.18372 -82.39146 725.11242
|
|
3995.0000 -85.68064 -82.70675 2.97389 2.14643 -82.79808 699.56481
|
|
4000.0000 -86.07906 -82.60631 3.47275 2.12299 -83.05358 666.72693
|
|
MELTING PROCESS: loop number 17 T-loop= 755.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 755.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.14791 -0.67956 -4.70493
|
|
force_rgl> df(natom) -2.38509 1.45273 3.17122
|
|
4005.0000 -85.72404 -82.72968 2.99435 2.13575 -82.91454 657.40335
|
|
4010.0000 -85.97751 -82.80307 3.17444 2.12702 -83.00969 680.44054
|
|
4015.0000 -86.39774 -82.50285 3.89489 2.18647 -82.36150 737.51147
|
|
4020.0000 -85.61164 -81.49518 4.11646 2.23087 -81.87743 790.68299
|
|
4025.0000 -85.60354 -82.19581 3.40773 2.26192 -81.53892 824.68611
|
|
4030.0000 -85.60102 -81.73689 3.86414 2.20341 -82.17683 754.42641
|
|
4035.0000 -85.57858 -82.26774 3.31084 2.24109 -81.76598 773.31666
|
|
4040.0000 -85.57616 -82.52696 3.04920 2.19913 -82.22349 736.08552
|
|
4045.0000 -85.91108 -82.98162 2.92946 2.17179 -82.52155 700.68966
|
|
4050.0000 -85.83406 -82.26583 3.56824 2.18090 -82.42222 782.92455
|
|
4055.0000 -85.60446 -82.07903 3.52543 2.20139 -82.19883 763.93916
|
|
4060.0000 -85.65420 -82.80519 2.84901 2.21688 -82.03002 777.32091
|
|
4065.0000 -84.68272 -81.57265 3.11006 2.20499 -82.15961 736.83279
|
|
4070.0000 -84.31929 -81.44435 2.87494 2.25848 -81.57640 769.22967
|
|
4075.0000 -85.02420 -82.01349 3.01070 2.22850 -81.90333 737.00356
|
|
4080.0000 -84.51933 -80.63631 3.88302 2.26955 -81.45569 779.12570
|
|
4085.0000 -84.93221 -80.84081 4.09141 2.32335 -80.86915 789.31537
|
|
4090.0000 -85.23844 -82.05033 3.18811 2.23999 -81.77797 763.39658
|
|
4095.0000 -84.53450 -80.49551 4.03899 2.21762 -82.02191 783.66786
|
|
4100.0000 -84.76494 -80.99826 3.76668 2.34780 -80.60257 846.35336
|
|
4105.0000 -85.15140 -81.81533 3.33607 2.24823 -81.68820 783.14591
|
|
4110.0000 -85.66246 -82.22246 3.44000 2.23772 -81.80274 795.34823
|
|
4115.0000 -84.84204 -81.59646 3.24558 2.24716 -81.69981 764.65541
|
|
4120.0000 -85.15771 -81.07972 4.07799 2.29269 -81.20343 840.70017
|
|
4125.0000 -84.83527 -80.77495 4.06031 2.29633 -81.16374 831.59433
|
|
4130.0000 -84.93323 -81.74583 3.18741 2.28993 -81.23355 807.57915
|
|
4135.0000 -84.29999 -80.17579 4.12420 2.31452 -80.96538 796.38962
|
|
4140.0000 -84.95804 -81.35690 3.60114 2.38562 -80.19022 861.60260
|
|
4145.0000 -83.62741 -80.80007 2.82733 2.35356 -80.53975 832.70981
|
|
4150.0000 -85.32107 -82.09798 3.22310 2.28160 -81.32435 757.45744
|
|
4155.0000 -84.63031 -81.64352 2.98678 2.24887 -81.68119 757.06006
|
|
4160.0000 -85.13031 -81.41532 3.71499 2.26359 -81.52067 778.53873
|
|
4165.0000 -84.68913 -82.11929 2.56984 2.28245 -81.31506 760.65526
|
|
4170.0000 -85.22000 -81.66192 3.55808 2.26795 -81.47318 771.09090
|
|
4175.0000 -85.19620 -81.63889 3.55731 2.24845 -81.68581 788.05830
|
|
4180.0000 -85.14018 -81.30608 3.83410 2.20252 -82.18656 734.23247
|
|
4185.0000 -85.79598 -82.15717 3.63881 2.21800 -82.01772 754.62627
|
|
4190.0000 -84.82275 -81.35437 3.46839 2.24551 -81.71787 723.55576
|
|
4195.0000 -84.42998 -80.51729 3.91268 2.31979 -80.90802 820.60230
|
|
4200.0000 -84.43831 -80.72931 3.70900 2.33399 -80.75319 849.01007
|
|
4205.0000 -84.99912 -80.84015 4.15897 2.27318 -81.41617 811.94867
|
|
4210.0000 -85.01618 -80.61721 4.39896 2.32807 -80.81766 852.98292
|
|
4215.0000 -85.16759 -82.19043 2.97716 2.26646 -81.48944 770.88274
|
|
4220.0000 -85.35517 -81.38883 3.96634 2.23067 -81.87967 799.18003
|
|
4225.0000 -85.01820 -81.01651 4.00169 2.28132 -81.32742 812.78280
|
|
4230.0000 -86.25455 -83.38978 2.86477 2.22908 -81.89696 735.07136
|
|
4235.0000 -86.66809 -83.59256 3.07553 2.10643 -83.23417 649.58366
|
|
4240.0000 -86.15703 -81.89390 4.26313 2.16773 -82.56579 722.41420
|
|
4245.0000 -86.55218 -82.59413 3.95805 2.16858 -82.55660 715.94151
|
|
4250.0000 -86.98079 -83.44170 3.53909 2.12092 -83.07615 727.18922
|
|
MELTING PROCESS: loop number 18 T-loop= 780.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 780.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.77967 0.17319 -9.60234
|
|
force_rgl> df(natom) -0.54014 2.05023 3.25393
|
|
4255.0000 -84.69899 -81.68339 3.01560 2.18426 -82.38561 731.10477
|
|
4260.0000 -84.88973 -81.11141 3.77832 2.33088 -80.78705 839.08588
|
|
4265.0000 -85.58037 -81.05923 4.52114 2.27688 -81.37581 815.84575
|
|
4270.0000 -85.09945 -81.45897 3.64048 2.28119 -81.32883 788.34784
|
|
4275.0000 -85.13222 -81.58711 3.54512 2.26981 -81.45286 789.59024
|
|
4280.0000 -84.33443 -80.62097 3.71346 2.26845 -81.46774 781.30439
|
|
4285.0000 -83.92413 -80.01775 3.90639 2.39472 -80.09102 924.10218
|
|
4290.0000 -85.47741 -82.07086 3.40655 2.26837 -81.46857 780.24531
|
|
4295.0000 -86.02799 -82.83800 3.18999 2.15592 -82.69462 683.79014
|
|
4300.0000 -86.28620 -83.01652 3.26968 2.18351 -82.39380 727.78436
|
|
4305.0000 -85.73330 -82.06696 3.66634 2.17346 -82.50335 724.67513
|
|
4310.0000 -85.66573 -81.89684 3.76889 2.20568 -82.15208 737.85889
|
|
4315.0000 -86.10284 -82.98835 3.11449 2.15197 -82.73764 687.36338
|
|
4320.0000 -85.58429 -81.93285 3.65144 2.24041 -81.77338 789.22217
|
|
4325.0000 -85.46978 -82.01730 3.45248 2.24185 -81.75777 821.07572
|
|
4330.0000 -85.75937 -82.24127 3.51811 2.21542 -82.04594 781.57504
|
|
4335.0000 -85.63258 -82.29630 3.33627 2.24987 -81.67029 765.12622
|
|
4340.0000 -86.06448 -82.46581 3.59867 2.17540 -82.48226 703.32696
|
|
4345.0000 -86.08410 -81.96216 4.12194 2.26193 -81.53882 819.79229
|
|
4350.0000 -85.87527 -83.03681 2.83845 2.17000 -82.54109 691.18674
|
|
4355.0000 -86.45262 -83.38110 3.07153 2.13313 -82.94302 671.71854
|
|
4360.0000 -86.27967 -82.26849 4.01117 2.21135 -82.09025 793.96068
|
|
4365.0000 -85.96621 -83.01878 2.94743 2.15369 -82.71886 708.99671
|
|
4370.0000 -86.00603 -82.50932 3.49670 2.16582 -82.58668 735.61481
|
|
4375.0000 -87.16141 -83.39392 3.76750 2.10872 -83.20921 696.25452
|
|
4380.0000 -85.70545 -82.11579 3.58966 2.16742 -82.56923 730.34554
|
|
4385.0000 -85.72019 -80.78661 4.93358 2.26281 -81.52921 825.42716
|
|
4390.0000 -85.28609 -81.72023 3.56586 2.34407 -80.64329 835.04146
|
|
4395.0000 -85.46534 -82.41773 3.04761 2.22590 -81.93164 742.30675
|
|
4400.0000 -85.40951 -82.23005 3.17946 2.13842 -82.88543 695.81488
|
|
4405.0000 -85.25549 -81.89496 3.36053 2.24714 -81.70007 776.34935
|
|
4410.0000 -84.76645 -80.33064 4.43581 2.31189 -80.99411 861.87676
|
|
4415.0000 -85.25372 -81.77689 3.47683 2.27394 -81.40787 805.44692
|
|
4420.0000 -84.94037 -82.35750 2.58287 2.25774 -81.58449 735.15189
|
|
4425.0000 -84.51002 -80.02194 4.48807 2.31495 -80.96075 830.94424
|
|
4430.0000 -84.89919 -79.92753 4.97166 2.40237 -80.00767 903.31300
|
|
4435.0000 -85.73463 -81.41103 4.32360 2.34016 -80.68591 849.08361
|
|
4440.0000 -85.56295 -81.40640 4.15655 2.20079 -82.20535 762.23551
|
|
4445.0000 -85.41839 -81.92203 3.49635 2.26136 -81.54501 801.03019
|
|
4450.0000 -85.42776 -82.13875 3.28902 2.17050 -82.53560 717.66906
|
|
4455.0000 -85.92034 -82.70443 3.21591 2.13276 -82.94707 678.96130
|
|
4460.0000 -85.51024 -82.38443 3.12581 2.20030 -82.21069 694.54476
|
|
4465.0000 -85.68601 -81.14264 4.54338 2.23589 -81.82272 737.70682
|
|
4470.0000 -84.06867 -81.05287 3.01581 2.30184 -81.10365 795.90380
|
|
4475.0000 -85.19972 -82.26612 2.93360 2.25942 -81.56619 772.48430
|
|
4480.0000 -85.59601 -81.75706 3.83896 2.23277 -81.85675 768.84330
|
|
4485.0000 -85.74835 -80.85471 4.89364 2.29814 -81.14406 796.32408
|
|
4490.0000 -85.05318 -80.15149 4.90169 2.38130 -80.23735 897.99537
|
|
4495.0000 -85.54732 -81.51375 4.03357 2.38313 -80.21742 886.80874
|
|
4500.0000 -85.71547 -82.22116 3.49431 2.23861 -81.79304 745.69882
|
|
MELTING PROCESS: loop number 19 T-loop= 805.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 805.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.79368 1.56520 3.07591
|
|
force_rgl> df(natom) 0.39911 -4.79390 -1.85948
|
|
4505.0000 -85.33427 -82.39231 2.94196 2.16043 -82.64541 729.51070
|
|
4510.0000 -85.31294 -81.68509 3.62785 2.21845 -82.01288 768.16605
|
|
4515.0000 -85.32297 -81.43377 3.88920 2.28971 -81.23592 785.53417
|
|
4520.0000 -86.49065 -82.72237 3.76828 2.17455 -82.49152 752.87481
|
|
4525.0000 -84.97658 -81.90819 3.06839 2.18639 -82.36241 738.13636
|
|
4530.0000 -85.15310 -81.58465 3.56845 2.24003 -81.77757 804.57050
|
|
4535.0000 -84.57171 -81.88395 2.68776 2.23723 -81.80811 748.76782
|
|
4540.0000 -85.57289 -82.52412 3.04877 2.17025 -82.53839 686.14067
|
|
4545.0000 -83.56445 -79.91377 3.65068 2.31356 -80.97587 816.80414
|
|
4550.0000 -83.72030 -79.82634 3.89396 2.40459 -79.98338 879.73738
|
|
4555.0000 -83.69374 -79.53832 4.15543 2.38239 -80.22543 900.85691
|
|
4560.0000 -84.96514 -79.81888 5.14626 2.46377 -79.33818 953.72540
|
|
4565.0000 -83.61693 -80.02763 3.58930 2.38221 -80.22741 887.51829
|
|
4570.0000 -84.85750 -80.29960 4.55790 2.35682 -80.50426 876.33967
|
|
4575.0000 -84.00091 -80.15755 3.84336 2.37633 -80.29155 915.33407
|
|
4580.0000 -84.76639 -81.57627 3.19012 2.30306 -81.09035 850.58789
|
|
4585.0000 -84.64062 -81.46388 3.17673 2.25803 -81.58134 768.14909
|
|
4590.0000 -84.70194 -81.05801 3.64393 2.26984 -81.45260 815.25735
|
|
4595.0000 -84.71419 -80.58730 4.12688 2.34151 -80.67118 853.59047
|
|
4600.0000 -84.45573 -80.10546 4.35028 2.35501 -80.52396 888.91953
|
|
4605.0000 -84.83812 -80.53254 4.30558 2.33925 -80.69577 895.64978
|
|
4610.0000 -85.06263 -79.98906 5.07357 2.32836 -80.81457 865.12148
|
|
4615.0000 -85.13742 -81.83530 3.30212 2.28634 -81.27267 855.95750
|
|
4620.0000 -85.00670 -81.76217 3.24453 2.20175 -82.19488 731.78287
|
|
4625.0000 -86.18403 -82.84746 3.33657 2.22625 -81.92785 743.03076
|
|
4630.0000 -86.17446 -82.88828 3.28618 2.13958 -82.87274 700.95065
|
|
4635.0000 -86.04597 -82.69358 3.35239 2.15077 -82.75079 706.97796
|
|
4640.0000 -84.95411 -81.69276 3.26135 2.19290 -82.29146 733.00524
|
|
4645.0000 -85.54214 -81.14303 4.39910 2.27059 -81.44442 822.98044
|
|
4650.0000 -83.50423 -79.93851 3.56572 2.32708 -80.82844 870.80445
|
|
4655.0000 -84.36859 -81.01862 3.34997 2.37465 -80.30980 877.40224
|
|
4660.0000 -85.63072 -80.92056 4.71015 2.35564 -80.51713 854.21626
|
|
4665.0000 -84.11650 -80.78100 3.33550 2.29135 -81.21809 850.69330
|
|
4670.0000 -85.28537 -81.06175 4.22361 2.31751 -80.93283 858.53589
|
|
4675.0000 -84.46796 -81.22361 3.24435 2.31972 -80.90875 825.33136
|
|
4680.0000 -84.64425 -80.92612 3.71813 2.33049 -80.79127 839.00277
|
|
4685.0000 -84.41473 -81.15266 3.26206 2.28683 -81.26727 819.14559
|
|
4690.0000 -85.25257 -80.90608 4.34650 2.35961 -80.47380 853.06980
|
|
4695.0000 -85.72841 -81.69277 4.03564 2.28098 -81.33115 794.00555
|
|
4700.0000 -84.61908 -80.32934 4.28974 2.31049 -81.00934 861.09219
|
|
4705.0000 -84.44012 -80.11804 4.32208 2.33395 -80.75359 862.21997
|
|
4710.0000 -85.11196 -81.03279 4.07916 2.35972 -80.47267 864.57230
|
|
4715.0000 -84.25938 -80.25929 4.00009 2.32818 -80.81648 846.42665
|
|
4720.0000 -84.62364 -81.04512 3.57853 2.36017 -80.46768 854.34776
|
|
4725.0000 -85.54340 -81.63747 3.90594 2.26235 -81.53421 808.18302
|
|
4730.0000 -85.89634 -81.86028 4.03606 2.23616 -81.81980 775.44217
|
|
4735.0000 -85.95692 -82.40904 3.54788 2.27283 -81.42002 817.31809
|
|
4740.0000 -85.06234 -81.57662 3.48572 2.18355 -82.39332 765.29315
|
|
4745.0000 -86.10028 -82.44429 3.65599 2.20844 -82.12197 751.46026
|
|
4750.0000 -86.19227 -82.07058 4.12170 2.18381 -82.39054 726.71698
|
|
MELTING PROCESS: loop number 20 T-loop= 830.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 830.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.09561 -1.80123 0.88958
|
|
force_rgl> df(natom) 0.50760 1.43173 0.56074
|
|
4755.0000 -84.69741 -81.08052 3.61689 2.29340 -81.19565 851.66991
|
|
4760.0000 -84.94654 -81.12488 3.82166 2.26364 -81.52015 811.37933
|
|
4765.0000 -85.74806 -82.09654 3.65152 2.23738 -81.80641 790.72837
|
|
4770.0000 -84.66036 -81.29781 3.36255 2.24291 -81.74618 781.78905
|
|
4775.0000 -84.75979 -79.61845 5.14134 2.40736 -79.95317 834.13743
|
|
4780.0000 -82.97198 -79.05915 3.91283 2.45245 -79.46165 923.92238
|
|
4785.0000 -84.47382 -80.26221 4.21161 2.38622 -80.18369 916.77627
|
|
4790.0000 -84.41974 -79.95848 4.46126 2.41510 -79.86886 918.35699
|
|
4795.0000 -84.49055 -80.45105 4.03950 2.34848 -80.59515 862.64387
|
|
4800.0000 -85.02814 -80.94171 4.08643 2.30161 -81.10614 863.72387
|
|
4805.0000 -86.01476 -81.64712 4.36764 2.22431 -81.94896 764.82406
|
|
4810.0000 -84.17850 -80.41830 3.76019 2.31358 -80.97571 838.21049
|
|
4815.0000 -84.25387 -79.95472 4.29915 2.38555 -80.19100 936.89869
|
|
4820.0000 -84.17880 -79.80384 4.37496 2.41736 -79.84416 945.64944
|
|
4825.0000 -85.25446 -81.12805 4.12641 2.33967 -80.69119 854.36641
|
|
4830.0000 -84.37619 -81.18595 3.19023 2.33160 -80.77921 842.66073
|
|
4835.0000 -85.25561 -81.14710 4.10851 2.28513 -81.28583 862.70804
|
|
4840.0000 -84.93567 -81.56008 3.37559 2.25535 -81.61051 773.82853
|
|
4845.0000 -84.66472 -80.92771 3.73700 2.30555 -81.06320 813.12175
|
|
4850.0000 -84.72615 -79.95887 4.76728 2.30800 -81.03649 819.27448
|
|
4855.0000 -84.70319 -80.49048 4.21271 2.37071 -80.35285 885.10689
|
|
4860.0000 -85.75411 -82.71385 3.04026 2.23935 -81.78498 794.15574
|
|
4865.0000 -84.66943 -80.90611 3.76332 2.23218 -81.86317 798.49336
|
|
4870.0000 -85.30528 -80.81523 4.49004 2.33697 -80.72070 845.54707
|
|
4875.0000 -84.48724 -79.10372 5.38352 2.43363 -79.66676 951.38375
|
|
4880.0000 -85.88160 -81.22060 4.66100 2.32845 -80.81357 858.24144
|
|
4885.0000 -84.31195 -80.48790 3.82406 2.30131 -81.10946 812.57295
|
|
4890.0000 -84.17773 -80.28725 3.89049 2.36035 -80.46574 853.79741
|
|
4895.0000 -83.97420 -80.44964 3.52456 2.34368 -80.64749 850.15045
|
|
4900.0000 -84.68542 -81.42589 3.25952 2.36719 -80.39122 877.32940
|
|
4905.0000 -85.80647 -81.76407 4.04240 2.29719 -81.15440 874.87454
|
|
4910.0000 -85.68536 -81.31827 4.36708 2.25343 -81.63149 825.30142
|
|
4915.0000 -84.57519 -80.95884 3.61635 2.32330 -80.86974 848.54812
|
|
4920.0000 -85.26974 -81.36617 3.90357 2.29951 -81.12908 857.75131
|
|
4925.0000 -84.88866 -80.37725 4.51140 2.31220 -80.99076 770.44566
|
|
4930.0000 -83.34310 -79.54268 3.80042 2.40482 -79.98094 895.54381
|
|
4935.0000 -84.06316 -79.83524 4.22792 2.39268 -80.11332 938.65435
|
|
4940.0000 -83.50646 -78.88452 4.62194 2.41750 -79.84263 966.81891
|
|
4945.0000 -82.96173 -78.31312 4.64860 2.53529 -78.55842 1040.61205
|
|
4950.0000 -84.40252 -80.09398 4.30854 2.46206 -79.35688 999.50909
|
|
4955.0000 -85.25654 -81.98680 3.26974 2.33670 -80.72356 858.98513
|
|
4960.0000 -84.64807 -81.44483 3.20323 2.25848 -81.57644 764.23410
|
|
4965.0000 -83.73982 -80.51285 3.22697 2.31586 -80.95082 823.18741
|
|
4970.0000 -84.86212 -81.05543 3.80669 2.32606 -80.83959 843.42911
|
|
4975.0000 -85.77198 -81.89696 3.87502 2.25051 -81.66336 799.99226
|
|
4980.0000 -85.34440 -81.12181 4.22259 2.29096 -81.22234 801.59295
|
|
4985.0000 -83.98264 -80.68622 3.29642 2.32769 -80.82181 818.25840
|
|
4990.0000 -84.34054 -80.65568 3.68486 2.38254 -80.22387 890.90158
|
|
4995.0000 -84.67899 -80.43774 4.24125 2.35547 -80.51899 864.55315
|
|
5000.0000 -86.22710 -82.45835 3.76875 2.25375 -81.62796 789.99105
|
|
MELTING PROCESS: loop number 21 T-loop= 855.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 855.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.54889 1.86547 1.97244
|
|
force_rgl> df(natom) -0.40859 -0.44782 -2.44958
|
|
5005.0000 -84.57078 -80.08081 4.48996 2.31212 -80.99156 848.41088
|
|
5010.0000 -85.07625 -79.98626 5.08999 2.40272 -80.00386 895.05689
|
|
5015.0000 -85.43588 -80.14112 5.29476 2.38902 -80.15322 924.67368
|
|
5020.0000 -85.04298 -81.02536 4.01762 2.31882 -80.91850 855.43902
|
|
5025.0000 -86.02597 -82.13141 3.89456 2.32160 -80.88828 865.21504
|
|
5030.0000 -85.86345 -82.49613 3.36732 2.21681 -82.03071 765.40146
|
|
5035.0000 -85.62082 -82.13214 3.48868 2.26969 -81.45425 805.69557
|
|
5040.0000 -84.82074 -80.05250 4.76824 2.31442 -80.96647 842.61301
|
|
5045.0000 -85.00374 -81.88349 3.12024 2.28383 -81.30005 814.79728
|
|
5050.0000 -84.42175 -80.53622 3.88553 2.26674 -81.48640 825.22114
|
|
5055.0000 -84.76628 -81.12233 3.64394 2.31452 -80.96543 862.77999
|
|
5060.0000 -84.24950 -80.63384 3.61566 2.39831 -80.05192 901.53738
|
|
5065.0000 -84.64314 -80.52522 4.11792 2.34570 -80.62548 828.11673
|
|
5070.0000 -84.96899 -81.39884 3.57015 2.26756 -81.47740 771.48712
|
|
5075.0000 -84.06881 -80.18017 3.88864 2.38519 -80.19492 903.58241
|
|
5080.0000 -84.87361 -81.81872 3.05489 2.32383 -80.86397 844.67473
|
|
5085.0000 -84.00248 -80.31920 3.68329 2.30579 -81.06056 846.82027
|
|
5090.0000 -84.07257 -80.34496 3.72761 2.33343 -80.75923 839.93682
|
|
5095.0000 -84.97658 -80.50682 4.46976 2.35362 -80.53914 894.88616
|
|
5100.0000 -84.00972 -80.44187 3.56785 2.37975 -80.25421 903.05346
|
|
5105.0000 -84.33701 -80.69217 3.64485 2.38453 -80.20210 911.96373
|
|
5110.0000 -84.30907 -80.56120 3.74788 2.37192 -80.33961 905.07248
|
|
5115.0000 -84.30699 -79.78792 4.51907 2.37571 -80.29830 901.73309
|
|
5120.0000 -84.60704 -79.39599 5.21105 2.42658 -79.74366 944.84854
|
|
5125.0000 -84.34043 -80.33250 4.00792 2.46383 -79.33755 978.62255
|
|
5130.0000 -85.08336 -80.99577 4.08759 2.33394 -80.75375 875.85247
|
|
5135.0000 -84.31309 -80.17127 4.14182 2.34372 -80.64705 863.76364
|
|
5140.0000 -85.33483 -81.13149 4.20334 2.30027 -81.12084 858.13616
|
|
5145.0000 -84.87770 -81.38010 3.49759 2.29649 -81.16203 807.27416
|
|
5150.0000 -85.21850 -81.17375 4.04475 2.30840 -81.03215 865.66142
|
|
5155.0000 -84.23844 -80.48370 3.75474 2.27762 -81.36778 818.56649
|
|
5160.0000 -84.72650 -79.98565 4.74085 2.37995 -80.25205 858.32382
|
|
5165.0000 -84.09116 -79.28651 4.80466 2.40253 -80.00588 897.69584
|
|
5170.0000 -83.47685 -79.70582 3.77103 2.43186 -79.68612 949.81729
|
|
5175.0000 -84.77449 -81.29228 3.48221 2.39178 -80.12304 910.07538
|
|
5180.0000 -84.68441 -81.85907 2.82533 2.27267 -81.42168 789.07057
|
|
5185.0000 -84.83497 -82.05681 2.77816 2.20982 -82.10697 731.34830
|
|
5190.0000 -84.10806 -80.06174 4.04632 2.26237 -81.53403 768.95029
|
|
5195.0000 -85.87212 -81.09411 4.77801 2.30825 -81.03383 830.04758
|
|
5200.0000 -85.23761 -81.73669 3.50092 2.31285 -80.98367 868.58557
|
|
5205.0000 -85.55482 -81.14724 4.40758 2.27537 -81.39227 775.02011
|
|
5210.0000 -84.85030 -81.15527 3.69503 2.27192 -81.42990 806.78448
|
|
5215.0000 -85.85324 -82.05182 3.80143 2.28270 -81.31237 818.46590
|
|
5220.0000 -85.22418 -80.11334 5.11083 2.36596 -80.40463 873.94672
|
|
5225.0000 -84.78140 -80.45785 4.32355 2.36947 -80.36633 904.27860
|
|
5230.0000 -84.10820 -80.40089 3.70731 2.36719 -80.39118 884.17893
|
|
5235.0000 -84.97770 -80.26486 4.71284 2.38629 -80.18289 905.76544
|
|
5240.0000 -84.29446 -80.64021 3.65425 2.31893 -80.91735 827.64036
|
|
5245.0000 -85.25736 -81.08959 4.16778 2.33796 -80.70992 851.45144
|
|
5250.0000 -85.19613 -81.45235 3.74378 2.30386 -81.08168 826.87856
|
|
MELTING PROCESS: loop number 22 T-loop= 880.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 880.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.19950 -4.87033 0.61638
|
|
force_rgl> df(natom) 0.57820 -0.98760 1.46181
|
|
5255.0000 -84.51205 -81.10245 3.40960 2.28550 -81.28187 778.20678
|
|
5260.0000 -83.96650 -79.71820 4.24830 2.37427 -80.31404 835.18552
|
|
5265.0000 -84.92252 -80.69399 4.22853 2.35634 -80.50948 882.47220
|
|
5270.0000 -84.16029 -79.58540 4.57489 2.42909 -79.71632 962.07771
|
|
5275.0000 -84.61624 -80.68873 3.92751 2.40450 -79.98444 925.57739
|
|
5280.0000 -82.69951 -79.40926 3.29025 2.38251 -80.22416 900.29844
|
|
5285.0000 -85.03646 -80.89602 4.14044 2.38351 -80.21326 958.60925
|
|
5290.0000 -85.85276 -82.32174 3.53102 2.26042 -81.55527 787.14512
|
|
5295.0000 -85.04126 -82.15829 2.88298 2.20985 -82.10662 767.45995
|
|
5300.0000 -83.63744 -80.16847 3.46897 2.32894 -80.80826 869.37566
|
|
5305.0000 -83.63956 -79.18339 4.45617 2.42845 -79.72326 893.45756
|
|
5310.0000 -82.82711 -78.79682 4.03029 2.53557 -78.55543 1057.01195
|
|
5315.0000 -85.32704 -80.00328 5.32375 2.45968 -79.38280 918.11776
|
|
5320.0000 -83.83784 -79.90571 3.93214 2.37477 -80.30859 914.45512
|
|
5325.0000 -84.38553 -80.46425 3.92128 2.33067 -80.78939 833.35976
|
|
5330.0000 -84.17360 -80.17830 3.99530 2.34664 -80.61523 887.30785
|
|
5335.0000 -84.10402 -79.71517 4.38884 2.40954 -79.92945 919.24898
|
|
5340.0000 -84.58836 -80.54504 4.04332 2.36275 -80.43962 857.22525
|
|
5345.0000 -84.64229 -80.48727 4.15501 2.38579 -80.18835 889.66224
|
|
5350.0000 -85.02241 -81.56114 3.46126 2.30682 -81.04942 783.06866
|
|
5355.0000 -84.53850 -79.33406 5.20444 2.36677 -80.39574 860.78098
|
|
5360.0000 -84.33407 -80.53017 3.80390 2.42178 -79.79595 961.69108
|
|
5365.0000 -84.49101 -80.25672 4.23428 2.39518 -80.08607 931.48125
|
|
5370.0000 -85.32747 -81.01309 4.31439 2.40120 -80.02035 966.69900
|
|
5375.0000 -85.69762 -81.17902 4.51861 2.30803 -81.03623 828.31557
|
|
5380.0000 -83.70181 -80.12194 3.57987 2.35175 -80.55949 887.55680
|
|
5385.0000 -85.29584 -81.37832 3.91752 2.31736 -80.93450 841.73707
|
|
5390.0000 -85.18849 -81.21525 3.97324 2.26268 -81.53063 809.95499
|
|
5395.0000 -84.27892 -80.45679 3.82214 2.28221 -81.31771 797.79159
|
|
5400.0000 -83.96595 -79.34718 4.61877 2.42826 -79.72534 931.06929
|
|
5405.0000 -84.77141 -79.20591 5.56550 2.47899 -79.17226 967.41125
|
|
5410.0000 -85.43894 -80.52026 4.91868 2.41750 -79.84261 963.85385
|
|
5415.0000 -84.60146 -80.78049 3.82097 2.32879 -80.80986 843.91716
|
|
5420.0000 -83.20666 -79.53320 3.67346 2.34739 -80.60706 870.03933
|
|
5425.0000 -83.98424 -78.33694 5.64729 2.50038 -78.93907 982.44118
|
|
5430.0000 -83.62581 -79.76624 3.85957 2.49007 -79.05148 1036.01176
|
|
5435.0000 -83.35903 -79.00021 4.35882 2.49070 -79.04463 967.37719
|
|
5440.0000 -84.12629 -79.56339 4.56290 2.45184 -79.46829 941.47587
|
|
5445.0000 -84.93171 -80.80614 4.12558 2.37335 -80.32407 860.24259
|
|
5450.0000 -85.45053 -80.97392 4.47660 2.28067 -81.33453 781.50506
|
|
5455.0000 -84.33022 -79.84467 4.48554 2.36951 -80.36590 910.38952
|
|
5460.0000 -84.86232 -79.18002 5.68231 2.39368 -80.10235 876.86827
|
|
5465.0000 -84.17196 -79.80717 4.36479 2.40833 -79.94260 882.57760
|
|
5470.0000 -83.62180 -79.60300 4.01880 2.39506 -80.08734 882.72678
|
|
5475.0000 -84.76230 -80.71801 4.04430 2.36400 -80.42597 880.62684
|
|
5480.0000 -84.30156 -79.68569 4.61587 2.39671 -80.06934 884.50346
|
|
5485.0000 -84.45507 -80.08969 4.36538 2.46634 -79.31022 931.77332
|
|
5490.0000 -83.56959 -79.73658 3.83302 2.44545 -79.53798 931.47624
|
|
5495.0000 -84.95690 -80.32847 4.62842 2.38261 -80.22311 867.08452
|
|
5500.0000 -84.75809 -81.52362 3.23447 2.38001 -80.25138 888.60509
|
|
MELTING PROCESS: loop number 23 T-loop= 905.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 905.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.90371 -2.14368 1.56424
|
|
force_rgl> df(natom) -0.73357 0.67808 2.16105
|
|
5505.0000 -85.72453 -81.26743 4.45710 2.30227 -81.09897 803.80820
|
|
5510.0000 -84.82504 -80.90718 3.91786 2.31092 -81.00464 857.30551
|
|
5515.0000 -83.82763 -79.38980 4.43783 2.44365 -79.55755 995.25612
|
|
5520.0000 -83.87157 -79.23038 4.64118 2.46450 -79.33026 972.30967
|
|
5525.0000 -83.56681 -80.07857 3.48824 2.44639 -79.52770 967.04109
|
|
5530.0000 -84.46211 -80.75836 3.70375 2.38319 -80.21668 897.64426
|
|
5535.0000 -82.66971 -78.42516 4.24455 2.46068 -79.37184 958.22273
|
|
5540.0000 -83.73525 -79.81884 3.91641 2.49991 -78.94422 990.05735
|
|
5545.0000 -84.17791 -80.23874 3.93916 2.39229 -80.11755 883.66216
|
|
5550.0000 -85.03533 -80.87173 4.16360 2.33764 -80.71333 870.49425
|
|
5555.0000 -84.36319 -80.37398 3.98921 2.36584 -80.40594 912.75078
|
|
5560.0000 -83.21279 -80.51965 2.69314 2.39678 -80.06857 919.17066
|
|
5565.0000 -84.38638 -79.99447 4.39190 2.39798 -80.05545 911.62206
|
|
5570.0000 -84.09425 -79.50545 4.58880 2.39042 -80.13795 917.77289
|
|
5575.0000 -84.80288 -79.75046 5.05242 2.39951 -80.03879 896.69285
|
|
5580.0000 -84.23838 -79.66066 4.57772 2.41118 -79.91152 931.95288
|
|
5585.0000 -84.01550 -80.06950 3.94600 2.41609 -79.85807 921.99937
|
|
5590.0000 -84.58819 -79.65468 4.93350 2.40553 -79.97315 952.16331
|
|
5595.0000 -83.76739 -79.17834 4.58905 2.42245 -79.78871 979.88097
|
|
5600.0000 -83.64311 -80.01951 3.62361 2.42750 -79.73363 914.92780
|
|
5605.0000 -84.19328 -80.28797 3.90531 2.32215 -80.88224 880.01483
|
|
5610.0000 -84.31722 -80.70544 3.61177 2.36939 -80.36721 886.87429
|
|
5615.0000 -84.34147 -80.12417 4.21730 2.35821 -80.48910 888.52271
|
|
5620.0000 -85.67574 -81.31094 4.36480 2.37201 -80.33864 913.66257
|
|
5625.0000 -84.76999 -80.03006 4.73993 2.39837 -80.05125 894.06372
|
|
5630.0000 -83.20874 -77.30449 5.90426 2.51228 -78.80926 974.16877
|
|
5635.0000 -83.94183 -78.91586 5.02597 2.53822 -78.52649 1012.32810
|
|
5640.0000 -84.35410 -80.73546 3.61864 2.45955 -79.38421 924.05293
|
|
5645.0000 -85.27158 -81.63823 3.63335 2.27202 -81.42876 811.77298
|
|
5650.0000 -85.63120 -82.56302 3.06819 2.18290 -82.40040 720.29056
|
|
5655.0000 -85.20792 -81.79037 3.41755 2.19024 -82.32040 742.32836
|
|
5660.0000 -84.60716 -80.55227 4.05489 2.26857 -81.46642 820.38671
|
|
5665.0000 -84.65440 -81.19393 3.46047 2.35019 -80.57654 877.10257
|
|
5670.0000 -83.24855 -79.17384 4.07472 2.39514 -80.08643 855.38787
|
|
5675.0000 -84.00971 -79.90410 4.10561 2.43783 -79.62099 958.88711
|
|
5680.0000 -84.05904 -80.26937 3.78967 2.34276 -80.65753 869.76907
|
|
5685.0000 -82.96707 -78.69341 4.27367 2.35536 -80.52017 864.49720
|
|
5690.0000 -84.77462 -78.91355 5.86107 2.51601 -78.76865 1022.01737
|
|
5695.0000 -83.69539 -78.78209 4.91330 2.48873 -79.06605 1039.10742
|
|
5700.0000 -83.31046 -78.39653 4.91393 2.50835 -78.85218 1050.30111
|
|
5705.0000 -84.12077 -79.60925 4.51152 2.48222 -79.13708 928.99702
|
|
5710.0000 -83.39821 -78.68113 4.71708 2.41220 -79.90040 900.15987
|
|
5715.0000 -84.00803 -78.86713 5.14089 2.46270 -79.34989 965.26958
|
|
5720.0000 -83.10185 -79.47643 3.62542 2.47031 -79.26685 913.80944
|
|
5725.0000 -85.47970 -81.21343 4.26627 2.41321 -79.88944 919.43282
|
|
5730.0000 -86.37773 -81.69170 4.68604 2.28764 -81.25845 860.67710
|
|
5735.0000 -85.10874 -81.91926 3.18948 2.28965 -81.23663 826.10512
|
|
5740.0000 -84.56171 -80.47642 4.08529 2.23719 -81.80850 753.71801
|
|
5745.0000 -85.95249 -82.09591 3.85658 2.29639 -81.16306 882.19553
|
|
5750.0000 -85.29680 -80.99557 4.30122 2.30064 -81.11679 874.27420
|
|
MELTING PROCESS: loop number 24 T-loop= 930.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 930.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.48384 2.62443 0.48764
|
|
force_rgl> df(natom) 1.70603 3.60225 -0.37020
|
|
5755.0000 -85.71537 -80.70358 5.01178 2.37404 -80.31655 910.48334
|
|
5760.0000 -84.98971 -81.18667 3.80304 2.34701 -80.61124 897.79092
|
|
5765.0000 -84.45869 -81.02928 3.42941 2.30733 -81.04377 836.79905
|
|
5770.0000 -85.65646 -81.53146 4.12500 2.28608 -81.27550 817.93440
|
|
5775.0000 -83.25065 -78.24311 5.00753 2.40114 -80.02105 905.13815
|
|
5780.0000 -83.54218 -79.68082 3.86136 2.44552 -79.53716 973.37930
|
|
5785.0000 -85.40933 -81.83772 3.57161 2.34652 -80.61653 904.51180
|
|
5790.0000 -84.54058 -79.91530 4.62528 2.31743 -80.93375 851.98025
|
|
5795.0000 -83.91053 -79.74558 4.16495 2.41757 -79.84188 952.05561
|
|
5800.0000 -83.16186 -78.38186 4.78000 2.47672 -79.19698 962.22025
|
|
5805.0000 -83.64953 -80.25603 3.39349 2.45112 -79.47611 976.23503
|
|
5810.0000 -83.97825 -80.71347 3.26478 2.40778 -79.94861 922.85803
|
|
5815.0000 -84.45374 -80.30403 4.14971 2.35148 -80.56241 872.46575
|
|
5820.0000 -83.42851 -79.10740 4.32112 2.44265 -79.56843 924.43399
|
|
5825.0000 -83.74302 -78.91995 4.82307 2.50854 -78.85012 1039.25620
|
|
5830.0000 -83.68406 -79.31464 4.36941 2.51172 -78.81544 1018.50020
|
|
5835.0000 -84.84770 -80.83774 4.00996 2.40779 -79.94851 881.65596
|
|
5840.0000 -84.66030 -79.49910 5.16120 2.42241 -79.78919 935.98924
|
|
5845.0000 -83.14592 -79.25778 3.88814 2.45888 -79.39150 956.91792
|
|
5850.0000 -84.97716 -79.79174 5.18542 2.46342 -79.34205 944.27965
|
|
5855.0000 -83.82331 -80.26491 3.55840 2.48279 -79.13085 996.72458
|
|
5860.0000 -84.49369 -80.61030 3.88339 2.31177 -80.99541 851.28451
|
|
5865.0000 -82.14985 -77.51415 4.63570 2.48702 -79.08468 989.15064
|
|
5870.0000 -83.44821 -79.87464 3.57357 2.53993 -78.50790 1014.19600
|
|
5875.0000 -84.67249 -79.63937 5.03312 2.43035 -79.70253 941.37826
|
|
5880.0000 -84.17446 -79.84846 4.32600 2.45723 -79.40949 974.74473
|
|
5885.0000 -84.80583 -81.13452 3.67132 2.35574 -80.51600 865.72003
|
|
5890.0000 -85.08699 -80.50181 4.58518 2.27296 -81.41850 813.25019
|
|
5895.0000 -85.69693 -80.83062 4.86631 2.34369 -80.64735 876.33390
|
|
5900.0000 -84.81355 -80.89742 3.91613 2.29924 -81.13200 802.24467
|
|
5905.0000 -83.69942 -79.82947 3.86995 2.39062 -80.13571 893.51404
|
|
5910.0000 -82.99003 -78.93378 4.05625 2.47021 -79.26797 993.81940
|
|
5915.0000 -84.27554 -79.60089 4.67466 2.46550 -79.31936 940.10702
|
|
5920.0000 -84.21761 -79.99252 4.22509 2.48386 -79.11913 950.62285
|
|
5925.0000 -85.55955 -81.22043 4.33912 2.32879 -80.80984 879.11993
|
|
5930.0000 -86.19476 -81.67538 4.51938 2.24302 -81.74495 810.54669
|
|
5935.0000 -86.10978 -81.84109 4.26870 2.21216 -82.08139 747.65610
|
|
5940.0000 -84.97811 -80.71461 4.26350 2.31318 -80.98000 829.70420
|
|
5945.0000 -85.14044 -80.31700 4.82343 2.35654 -80.50732 900.07766
|
|
5950.0000 -84.97796 -80.68989 4.28807 2.40620 -79.96589 902.21535
|
|
5955.0000 -83.97643 -79.76346 4.21297 2.41519 -79.86783 895.56547
|
|
5960.0000 -83.40564 -79.04568 4.35996 2.49998 -78.94338 1017.22582
|
|
5965.0000 -84.03256 -78.49869 5.53386 2.53191 -78.59532 991.79088
|
|
5970.0000 -83.65960 -78.36314 5.29646 2.48222 -79.13708 980.30110
|
|
5975.0000 -82.74672 -78.22459 4.52212 2.45783 -79.40301 960.18157
|
|
5980.0000 -84.23057 -80.14023 4.09034 2.39800 -80.05526 967.58024
|
|
5985.0000 -83.27168 -80.19050 3.08118 2.37399 -80.31702 910.52236
|
|
5990.0000 -85.04658 -81.17728 3.86929 2.35517 -80.52218 870.53643
|
|
5995.0000 -85.16531 -80.66412 4.50119 2.35086 -80.56923 881.81940
|
|
6000.0000 -83.89421 -80.11159 3.78262 2.37973 -80.25442 859.34516
|
|
MELTING PROCESS: loop number 25 T-loop= 955.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 955.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.49404 -0.24077 -0.02219
|
|
force_rgl> df(natom) 0.92829 -2.53853 2.37500
|
|
6005.0000 -85.14311 -81.63253 3.51058 2.31656 -80.94319 799.36868
|
|
6010.0000 -84.46183 -80.72282 3.73901 2.34176 -80.66846 840.78360
|
|
6015.0000 -84.86869 -81.28172 3.58697 2.29401 -81.18908 831.23506
|
|
6020.0000 -84.66022 -80.94174 3.71848 2.33053 -80.79088 838.01082
|
|
6025.0000 -84.85443 -80.58185 4.27258 2.34065 -80.68059 829.14988
|
|
6030.0000 -84.59652 -80.42682 4.16970 2.33677 -80.72286 795.26021
|
|
6035.0000 -83.72497 -78.70196 5.02301 2.44407 -79.55303 934.47399
|
|
6040.0000 -82.78487 -78.32176 4.46311 2.52025 -78.72244 1053.33353
|
|
6045.0000 -84.10258 -79.08567 5.01690 2.50732 -78.86333 1024.56781
|
|
6050.0000 -83.83213 -80.17959 3.65254 2.46433 -79.33208 942.41395
|
|
6055.0000 -84.07178 -80.80172 3.27006 2.37853 -80.26754 881.63348
|
|
6060.0000 -85.29797 -80.92155 4.37642 2.33132 -80.78231 857.41081
|
|
6065.0000 -83.66526 -78.02970 5.63556 2.47579 -79.20711 1012.51126
|
|
6070.0000 -84.77900 -79.35913 5.41987 2.49386 -79.01012 970.37136
|
|
6075.0000 -84.04631 -80.31104 3.73527 2.37074 -80.35252 890.26290
|
|
6080.0000 -84.37632 -81.05990 3.31642 2.36221 -80.44542 903.22413
|
|
6085.0000 -83.46342 -80.11711 3.34631 2.35617 -80.51138 858.23564
|
|
6090.0000 -85.43701 -80.87338 4.56363 2.33581 -80.73328 856.78587
|
|
6095.0000 -85.13943 -81.12608 4.01335 2.29682 -81.15842 825.79954
|
|
6100.0000 -84.00385 -80.17919 3.82466 2.42985 -79.70804 954.70731
|
|
6105.0000 -84.52481 -80.22125 4.30356 2.42334 -79.77901 890.29144
|
|
6110.0000 -82.94834 -78.89490 4.05344 2.44004 -79.59688 953.14842
|
|
6115.0000 -83.85773 -79.28108 4.57666 2.49024 -79.04962 951.60451
|
|
6120.0000 -84.07144 -79.43498 4.63646 2.46829 -79.28889 931.51397
|
|
6125.0000 -85.90935 -80.94558 4.96377 2.43263 -79.67774 959.43386
|
|
6130.0000 -84.21392 -79.68057 4.53334 2.35141 -80.56320 870.46698
|
|
6135.0000 -84.95889 -81.26390 3.69499 2.34638 -80.61806 888.44747
|
|
6140.0000 -84.58593 -79.97789 4.60804 2.37937 -80.25840 880.32376
|
|
6145.0000 -83.76585 -78.86397 4.90188 2.43844 -79.61435 959.01846
|
|
6150.0000 -83.79164 -79.11406 4.67758 2.48133 -79.14679 991.78824
|
|
6155.0000 -84.63158 -80.14718 4.48441 2.34926 -80.58667 869.10304
|
|
6160.0000 -84.85558 -80.31740 4.53817 2.31961 -80.90993 829.22778
|
|
6165.0000 -84.37304 -79.34254 5.03051 2.45188 -79.46784 929.06761
|
|
6170.0000 -84.76049 -79.79366 4.96683 2.44717 -79.51916 932.26116
|
|
6175.0000 -83.86273 -79.10149 4.76125 2.43229 -79.68147 921.27325
|
|
6180.0000 -83.14362 -78.12435 5.01927 2.54363 -78.46753 996.93900
|
|
6185.0000 -83.49374 -78.57347 4.92028 2.55067 -78.39072 1071.59170
|
|
6190.0000 -84.45315 -80.04406 4.40908 2.43407 -79.66206 906.69482
|
|
6195.0000 -82.27709 -77.59744 4.67965 2.45538 -79.42972 968.46806
|
|
6200.0000 -83.79228 -78.82786 4.96442 2.56905 -78.19032 1054.75073
|
|
6205.0000 -83.48539 -78.47795 5.00744 2.46696 -79.30337 967.60096
|
|
6210.0000 -84.70569 -79.56063 5.14506 2.45442 -79.44018 964.95649
|
|
6215.0000 -83.30297 -79.60459 3.69838 2.49417 -79.00672 988.36617
|
|
6220.0000 -85.64867 -80.50571 5.14296 2.40779 -79.94851 929.94461
|
|
6225.0000 -84.44516 -81.00100 3.44416 2.37941 -80.25793 885.58220
|
|
6230.0000 -84.48033 -81.44760 3.03273 2.31450 -80.96570 838.07737
|
|
6235.0000 -84.29031 -79.96685 4.32346 2.34403 -80.64374 904.94391
|
|
6240.0000 -84.16663 -80.05400 4.11264 2.41375 -79.88357 893.90584
|
|
6245.0000 -85.70356 -80.92957 4.77399 2.40567 -79.97163 890.28908
|
|
6250.0000 -84.78282 -80.63384 4.14898 2.33341 -80.75952 859.51005
|
|
MELTING PROCESS: loop number 26 T-loop= 980.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 980.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.95706 0.59629 -0.49771
|
|
force_rgl> df(natom) 2.11886 -2.49152 -2.26258
|
|
6255.0000 -83.83510 -80.17949 3.65560 2.36205 -80.44718 848.26302
|
|
6260.0000 -83.83658 -79.36015 4.47643 2.48340 -79.12416 988.99691
|
|
6265.0000 -83.24654 -78.37864 4.86790 2.51348 -78.79622 1001.27483
|
|
6270.0000 -81.69078 -77.62934 4.06144 2.59165 -77.94395 1031.35105
|
|
6275.0000 -82.43885 -77.47908 4.95977 2.61941 -77.64129 1059.94735
|
|
6280.0000 -82.96694 -77.95617 5.01077 2.62227 -77.61016 1097.51663
|
|
6285.0000 -83.60745 -79.61228 3.99517 2.52859 -78.63147 981.53123
|
|
6290.0000 -85.01168 -81.18356 3.82812 2.34480 -80.63531 849.07943
|
|
6295.0000 -83.99969 -79.74426 4.25543 2.41958 -79.82004 920.77191
|
|
6300.0000 -82.53957 -77.50327 5.03630 2.53424 -78.56993 1026.43906
|
|
6305.0000 -81.74209 -75.89318 5.84891 2.66882 -77.10264 1112.41337
|
|
6310.0000 -81.61375 -76.24604 5.36771 2.74050 -76.32107 1171.98959
|
|
6315.0000 -82.54201 -78.19927 4.34274 2.64048 -77.41156 1093.56982
|
|
6320.0000 -82.27981 -78.20113 4.07868 2.55644 -78.32784 1039.75908
|
|
6325.0000 -84.03562 -78.31175 5.72387 2.61242 -77.71753 1064.68053
|
|
6330.0000 -83.17077 -78.42530 4.74547 2.54670 -78.43398 1063.30367
|
|
6335.0000 -82.43954 -78.47320 3.96634 2.53618 -78.54875 986.60674
|
|
6340.0000 -83.05272 -77.94690 5.10581 2.54147 -78.49111 1013.24011
|
|
6345.0000 -83.96000 -80.12861 3.83139 2.50210 -78.92029 956.42495
|
|
6350.0000 -84.86095 -81.50589 3.35505 2.33728 -80.71723 887.00824
|
|
6355.0000 -83.37215 -79.21559 4.15656 2.41770 -79.84046 962.64078
|
|
6360.0000 -82.92680 -78.05503 4.87176 2.51917 -78.73417 991.25461
|
|
6365.0000 -83.26446 -78.57455 4.68991 2.54805 -78.41930 991.34360
|
|
6370.0000 -81.36825 -76.72918 4.63907 2.58613 -78.00409 1032.73661
|
|
6375.0000 -83.17377 -78.69437 4.47940 2.68349 -76.94264 1184.28751
|
|
6380.0000 -83.67833 -78.21168 5.46665 2.53128 -78.60215 1058.99759
|
|
6385.0000 -83.40349 -79.50385 3.89963 2.55150 -78.38167 1059.98041
|
|
6390.0000 -85.05574 -80.55080 4.50494 2.42169 -79.79703 934.22952
|
|
6395.0000 -84.43923 -80.59206 3.84716 2.33674 -80.72317 858.23590
|
|
6400.0000 -83.27987 -78.52472 4.75516 2.44315 -79.56304 979.13283
|
|
6405.0000 -83.73794 -78.88135 4.85659 2.52365 -78.68537 1024.99129
|
|
6410.0000 -83.50109 -79.50522 3.99587 2.51103 -78.82289 989.43029
|
|
6415.0000 -82.75145 -78.67287 4.07858 2.45087 -79.47889 921.93944
|
|
6420.0000 -84.13605 -80.15312 3.98292 2.48473 -79.10967 954.61400
|
|
6425.0000 -83.40544 -79.39638 4.00906 2.39884 -80.04613 911.14094
|
|
6430.0000 -83.68338 -78.97094 4.71244 2.47964 -79.16522 969.95177
|
|
6435.0000 -83.73876 -79.18976 4.54899 2.48145 -79.14547 991.84045
|
|
6440.0000 -83.16173 -78.34380 4.81793 2.57460 -78.12990 1100.61847
|
|
6445.0000 -81.35281 -77.19604 4.15677 2.55119 -78.38511 970.57486
|
|
6450.0000 -82.04867 -75.68645 6.36222 2.70193 -76.74164 1127.82279
|
|
6455.0000 -81.98905 -76.21888 5.77017 2.74918 -76.22640 1198.14210
|
|
6460.0000 -82.28421 -77.70318 4.58103 2.70491 -76.70907 1194.81093
|
|
6465.0000 -83.22180 -78.98778 4.23402 2.55987 -78.29046 1054.71678
|
|
6470.0000 -84.23255 -80.84002 3.39252 2.38736 -80.17124 899.37800
|
|
6475.0000 -83.20479 -78.94602 4.25878 2.41844 -79.83238 868.49527
|
|
6480.0000 -83.28441 -78.71433 4.57009 2.46121 -79.36606 986.53574
|
|
6485.0000 -82.86102 -79.45436 3.40666 2.53153 -78.59939 1044.19057
|
|
6490.0000 -83.68226 -78.76685 4.91541 2.47475 -79.21853 999.94615
|
|
6495.0000 -83.70794 -78.43412 5.27382 2.54511 -78.45142 1035.71718
|
|
6500.0000 -83.37075 -78.71716 4.65358 2.54361 -78.46774 1062.69208
|
|
MELTING PROCESS: loop number 27 T-loop= 1005.0000000000000
|
|
main_MD> interactions number 27 at Temperature= 1005.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.84720 -1.94301 0.11409
|
|
force_rgl> df(natom) -2.52285 0.60455 -0.42952
|
|
6505.0000 -84.60249 -79.15547 5.44702 2.51712 -78.75654 975.26128
|
|
6510.0000 -82.58039 -77.65754 4.92285 2.55945 -78.29497 1031.30389
|
|
6515.0000 -83.88409 -80.36404 3.52005 2.43997 -79.59763 950.36988
|
|
6520.0000 -83.86776 -78.40861 5.45916 2.42742 -79.73448 993.35001
|
|
6525.0000 -83.55774 -77.83909 5.71865 2.61284 -77.71291 1083.21772
|
|
6530.0000 -84.00199 -80.16117 3.84082 2.52134 -78.71054 988.64772
|
|
6535.0000 -84.05795 -79.82893 4.22903 2.42532 -79.75743 920.20818
|
|
6540.0000 -85.03764 -80.31317 4.72447 2.43775 -79.62184 939.29449
|
|
6545.0000 -85.15394 -80.70752 4.44643 2.40856 -79.94013 940.13555
|
|
6550.0000 -84.71701 -80.78008 3.93692 2.39797 -80.05561 917.26470
|
|
6555.0000 -84.75331 -80.78610 3.96721 2.33657 -80.72507 825.03261
|
|
6560.0000 -84.53799 -80.58889 3.94910 2.30366 -81.08385 821.85500
|
|
6565.0000 -84.29940 -78.77185 5.52754 2.48526 -79.10385 985.39420
|
|
6570.0000 -83.19264 -78.91333 4.27931 2.48719 -79.08282 984.64646
|
|
6575.0000 -82.88292 -78.11583 4.76709 2.54871 -78.41215 1057.82053
|
|
6580.0000 -82.21261 -77.40861 4.80399 2.61120 -77.73083 1080.00545
|
|
6585.0000 -84.43753 -79.47557 4.96196 2.49809 -78.96405 1000.42972
|
|
6590.0000 -83.10239 -77.98143 5.12096 2.50227 -78.91848 978.00454
|
|
6595.0000 -83.53194 -78.85085 4.68108 2.55766 -78.31458 1076.44344
|
|
6600.0000 -83.86324 -78.75280 5.11044 2.51982 -78.72715 1002.30734
|
|
6605.0000 -83.46010 -78.86682 4.59328 2.52965 -78.61988 1019.88829
|
|
6610.0000 -83.59111 -79.46743 4.12369 2.49270 -79.02276 989.92099
|
|
6615.0000 -84.75273 -79.74220 5.01053 2.43812 -79.61790 933.35898
|
|
6620.0000 -84.16778 -79.90008 4.26771 2.43934 -79.60459 950.71363
|
|
6625.0000 -84.41311 -79.62672 4.78639 2.42653 -79.74419 979.14473
|
|
6630.0000 -83.58938 -79.23883 4.35055 2.48877 -79.06559 964.56081
|
|
6635.0000 -83.58247 -79.02149 4.56098 2.49302 -79.01928 1005.37281
|
|
6640.0000 -83.11699 -78.41063 4.70636 2.54602 -78.44149 983.24961
|
|
6645.0000 -83.19305 -77.82448 5.36857 2.66114 -77.18636 1136.67198
|
|
6650.0000 -84.43696 -79.37428 5.06268 2.54435 -78.45964 1057.32792
|
|
6655.0000 -82.45643 -77.26291 5.19352 2.55638 -78.32844 1060.93348
|
|
6660.0000 -84.03758 -78.45560 5.58198 2.65145 -77.29194 1128.79033
|
|
6665.0000 -83.62136 -79.18356 4.43781 2.37507 -80.30525 928.40930
|
|
6670.0000 -83.13694 -77.70909 5.42785 2.50236 -78.91751 966.78144
|
|
6675.0000 -82.17738 -76.37839 5.79900 2.74910 -76.22734 1183.82866
|
|
6680.0000 -80.78600 -76.42823 4.35776 2.67223 -77.06537 1111.36822
|
|
6685.0000 -83.89303 -79.47032 4.42270 2.61651 -77.67297 1042.18607
|
|
6690.0000 -82.84968 -77.88445 4.96523 2.56384 -78.24714 997.35339
|
|
6695.0000 -83.11388 -78.63368 4.48019 2.55368 -78.35791 1033.92298
|
|
6700.0000 -83.27001 -77.48752 5.78249 2.55850 -78.30537 1037.47117
|
|
6705.0000 -83.27770 -78.65986 4.61784 2.55472 -78.34664 1050.90749
|
|
6710.0000 -82.57718 -77.31417 5.26301 2.57567 -78.11814 1109.96682
|
|
6715.0000 -83.83616 -79.53996 4.29620 2.52583 -78.66160 1000.08229
|
|
6720.0000 -83.54860 -78.78839 4.76021 2.46258 -79.35120 943.24957
|
|
6725.0000 -85.05448 -80.31291 4.74157 2.47569 -79.20823 1011.94916
|
|
6730.0000 -83.92258 -79.83056 4.09202 2.48558 -79.10037 958.90931
|
|
6735.0000 -84.09881 -79.27410 4.82471 2.40638 -79.96388 917.69531
|
|
6740.0000 -83.08395 -78.72350 4.36045 2.52108 -78.71333 1028.19154
|
|
6745.0000 -84.12635 -79.51242 4.61393 2.47005 -79.26978 970.33468
|
|
6750.0000 -82.38140 -77.34786 5.03353 2.50303 -78.91014 971.12648
|
|
MELTING PROCESS: loop number 28 T-loop= 1030.0000000000000
|
|
main_MD> interactions number 28 at Temperature= 1030.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.76886 -0.28174 3.25678
|
|
force_rgl> df(natom) 1.63808 -0.92195 -0.07969
|
|
6755.0000 -83.27846 -78.51936 4.75910 2.55356 -78.35923 1006.07482
|
|
6760.0000 -83.29590 -79.53301 3.76289 2.48530 -79.10342 960.23920
|
|
6765.0000 -85.17659 -80.13936 5.03724 2.40447 -79.98471 918.41576
|
|
6770.0000 -84.71998 -81.09642 3.62356 2.37690 -80.28530 908.50262
|
|
6775.0000 -84.56903 -80.02743 4.54160 2.35668 -80.50572 898.82587
|
|
6780.0000 -84.26993 -79.78555 4.48438 2.45720 -79.40979 977.88952
|
|
6785.0000 -83.26807 -79.41986 3.84821 2.42595 -79.75056 929.86733
|
|
6790.0000 -83.84854 -80.29074 3.55780 2.46552 -79.31913 970.53823
|
|
6795.0000 -82.42890 -78.22397 4.20493 2.49033 -79.04859 1031.33534
|
|
6800.0000 -83.14782 -78.18782 4.96000 2.59083 -77.95285 1070.22650
|
|
6805.0000 -84.00519 -78.99582 5.00938 2.50445 -78.89470 1000.42752
|
|
6810.0000 -85.04071 -80.53865 4.50206 2.39204 -80.12024 923.29135
|
|
6815.0000 -84.43755 -80.11388 4.32367 2.46984 -79.27200 945.00362
|
|
6820.0000 -83.27627 -78.52910 4.74716 2.45277 -79.45809 965.33687
|
|
6825.0000 -82.53346 -76.44014 6.09332 2.58194 -78.04980 1072.14805
|
|
6830.0000 -81.73716 -74.91553 6.82163 2.76045 -76.10356 1206.53970
|
|
6835.0000 -81.74452 -75.77423 5.97029 2.94374 -74.10522 1374.89817
|
|
6840.0000 -81.75142 -76.19709 5.55433 2.67488 -77.03656 1173.61391
|
|
6845.0000 -80.93171 -76.98489 3.94682 2.66492 -77.14516 1104.55021
|
|
6850.0000 -84.02066 -77.96224 6.05842 2.55935 -78.29609 1025.89161
|
|
6855.0000 -83.76546 -78.86649 4.89896 2.51322 -78.79905 1020.45366
|
|
6860.0000 -83.52472 -79.29759 4.22713 2.48764 -79.07794 945.07238
|
|
6865.0000 -83.89094 -79.11999 4.77094 2.49528 -78.99460 1012.30108
|
|
6870.0000 -83.13757 -78.27241 4.86516 2.49016 -79.05052 954.13221
|
|
6875.0000 -81.95549 -77.09570 4.85979 2.60090 -77.84312 1040.47155
|
|
6880.0000 -82.76000 -76.99760 5.76240 2.68028 -76.97761 1217.71970
|
|
6885.0000 -82.84879 -78.49675 4.35205 2.61593 -77.67924 1077.24817
|
|
6890.0000 -82.76925 -77.70573 5.06352 2.56917 -78.18910 1060.73166
|
|
6895.0000 -83.03039 -78.82680 4.20359 2.57590 -78.11563 1074.27031
|
|
6900.0000 -83.32634 -78.94897 4.37738 2.50387 -78.90098 977.43865
|
|
6905.0000 -83.98836 -79.55436 4.43399 2.48875 -79.06582 1041.39684
|
|
6910.0000 -84.34714 -79.25440 5.09274 2.46780 -79.29429 996.81088
|
|
6915.0000 -83.47637 -78.48272 4.99365 2.50180 -78.92359 1026.51532
|
|
6920.0000 -83.52733 -78.62305 4.90428 2.51605 -78.76825 1031.48936
|
|
6925.0000 -82.66149 -78.21122 4.45028 2.57346 -78.14228 1055.64856
|
|
6930.0000 -82.55280 -76.94585 5.60695 2.62793 -77.54845 1120.95367
|
|
6935.0000 -80.88527 -76.10567 4.77960 2.72512 -76.48872 1171.51513
|
|
6940.0000 -82.94174 -78.03329 4.90845 2.72446 -76.49597 1082.43849
|
|
6945.0000 -82.56641 -78.74556 3.82085 2.60300 -77.82019 1013.15185
|
|
6950.0000 -84.09614 -80.27865 3.81748 2.38492 -80.19789 864.51341
|
|
6955.0000 -83.83617 -79.00929 4.82689 2.44540 -79.53845 913.17766
|
|
6960.0000 -83.79746 -78.86854 4.92892 2.47845 -79.17815 999.53474
|
|
6965.0000 -82.96920 -77.94832 5.02088 2.57343 -78.14258 1085.99531
|
|
6970.0000 -83.18376 -77.52481 5.65895 2.62995 -77.52635 1073.55219
|
|
6975.0000 -83.47810 -78.80515 4.67295 2.60078 -77.84437 1058.11664
|
|
6980.0000 -83.80605 -79.32644 4.47961 2.53619 -78.54867 993.76558
|
|
6985.0000 -84.65735 -79.57948 5.07787 2.52139 -78.70997 1032.60666
|
|
6990.0000 -83.64048 -78.56690 5.07358 2.45964 -79.38318 945.30470
|
|
6995.0000 -83.62491 -79.07914 4.54577 2.49267 -79.02306 963.97632
|
|
7000.0000 -82.63096 -77.96826 4.66270 2.54967 -78.40164 1018.28683
|
|
MELTING PROCESS: loop number 29 T-loop= 1055.0000000000000
|
|
main_MD> interactions number 29 at Temperature= 1055.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.65765 -1.51431 1.45051
|
|
force_rgl> df(natom) 1.16061 -3.40523 -0.63788
|
|
7005.0000 -81.59309 -77.33073 4.26236 2.61521 -77.68709 1061.92523
|
|
7010.0000 -81.93116 -76.89640 5.03476 2.70598 -76.69740 1173.17609
|
|
7015.0000 -81.70416 -77.49887 4.20529 2.64178 -77.39738 1077.48972
|
|
7020.0000 -82.28100 -76.28831 5.99269 2.69965 -76.76647 1182.82994
|
|
7025.0000 -83.23055 -79.02269 4.20787 2.64506 -77.36167 1134.01716
|
|
7030.0000 -83.57328 -79.27389 4.29939 2.51194 -78.81302 983.80362
|
|
7035.0000 -81.08918 -75.67238 5.41680 2.67531 -77.03181 1121.28941
|
|
7040.0000 -81.77606 -77.42980 4.34626 2.66448 -77.14996 1142.41089
|
|
7045.0000 -83.45369 -78.03528 5.41841 2.62696 -77.55900 1107.34226
|
|
7050.0000 -83.48339 -77.83438 5.64901 2.67355 -77.05098 1163.11367
|
|
7055.0000 -84.08458 -79.16064 4.92394 2.54987 -78.39949 1026.79761
|
|
7060.0000 -83.36670 -80.25214 3.11456 2.47388 -79.22795 954.58921
|
|
7065.0000 -82.10898 -77.39757 4.71140 2.58109 -78.05908 998.67777
|
|
7070.0000 -81.55519 -76.26621 5.28899 2.74186 -76.30631 1173.40252
|
|
7075.0000 -82.61006 -76.98974 5.62032 2.64547 -77.35721 1096.40496
|
|
7080.0000 -81.59350 -77.51078 4.08272 2.69104 -76.86033 1119.81109
|
|
7085.0000 -82.97305 -78.10239 4.87067 2.62162 -77.61718 1111.53056
|
|
7090.0000 -83.32484 -77.79203 5.53280 2.54410 -78.46236 1034.92969
|
|
7095.0000 -84.46951 -80.74071 3.72880 2.51189 -78.81357 1008.69095
|
|
7100.0000 -83.30421 -78.74882 4.55539 2.42086 -79.80601 883.00693
|
|
7105.0000 -81.66247 -76.86153 4.80094 2.51130 -78.81994 993.72964
|
|
7110.0000 -82.06735 -77.01233 5.05501 2.67114 -77.07731 1146.80167
|
|
7115.0000 -82.14310 -76.61133 5.53177 2.67596 -77.02476 1192.04129
|
|
7120.0000 -83.35496 -78.67498 4.67998 2.58048 -78.06574 1083.39159
|
|
7125.0000 -82.43953 -77.51170 4.92783 2.60345 -77.81530 1081.56676
|
|
7130.0000 -81.47446 -75.40435 6.07011 2.69438 -76.82390 1143.49951
|
|
7135.0000 -82.36854 -76.58170 5.78684 2.79008 -75.78055 1267.98917
|
|
7140.0000 -82.63587 -78.31058 4.32528 2.63563 -77.46445 1101.09148
|
|
7145.0000 -82.10795 -77.06335 5.04461 2.60175 -77.83387 1075.45730
|
|
7150.0000 -82.83656 -77.62425 5.21231 2.65782 -77.22255 1104.82398
|
|
7155.0000 -82.34351 -77.17550 5.16801 2.59946 -77.85880 1034.69010
|
|
7160.0000 -82.88943 -78.39555 4.49388 2.66592 -77.13419 1066.42760
|
|
7165.0000 -83.49808 -79.47152 4.02656 2.45576 -79.42553 980.44642
|
|
7170.0000 -84.01548 -79.09553 4.91995 2.51715 -78.75616 983.70375
|
|
7175.0000 -83.25221 -78.42282 4.82939 2.45151 -79.47183 949.61145
|
|
7180.0000 -82.46492 -78.50270 3.96222 2.59307 -77.92842 1096.66441
|
|
7185.0000 -82.60401 -78.91323 3.69078 2.59843 -77.87000 1073.47129
|
|
7190.0000 -84.90399 -79.50417 5.39981 2.48086 -79.15191 979.85677
|
|
7195.0000 -83.76347 -78.51574 5.24773 2.50284 -78.91228 962.48265
|
|
7200.0000 -84.02911 -79.18137 4.84774 2.49569 -78.99017 1006.46960
|
|
7205.0000 -82.38226 -77.92641 4.45584 2.54878 -78.41139 1014.99401
|
|
7210.0000 -82.97242 -77.63666 5.33576 2.60253 -77.82533 1064.17023
|
|
7215.0000 -81.56440 -76.95784 4.60657 2.66422 -77.15275 1119.43407
|
|
7220.0000 -83.11856 -78.16913 4.94943 2.59439 -77.91411 1060.21021
|
|
7225.0000 -84.62599 -79.30037 5.32563 2.46500 -79.32484 990.95928
|
|
7230.0000 -84.30918 -79.32061 4.98857 2.38252 -80.22407 906.36577
|
|
7235.0000 -82.85115 -77.44169 5.40945 2.58524 -78.01385 1087.90659
|
|
7240.0000 -81.92224 -77.51142 4.41082 2.67158 -77.07254 1165.58513
|
|
7245.0000 -83.18421 -78.57169 4.61252 2.60945 -77.74987 1013.20802
|
|
7250.0000 -82.53935 -77.47235 5.06700 2.53213 -78.59289 994.93179
|
|
MELTING PROCESS: loop number 30 T-loop= 1080.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1080.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.06955 0.40659 -3.36826
|
|
force_rgl> df(natom) 1.07631 -4.82517 4.90953
|
|
7255.0000 -81.02924 -74.69851 6.33072 2.74554 -76.26614 1198.80362
|
|
7260.0000 -81.21668 -75.82469 5.39199 2.77821 -75.90990 1243.47016
|
|
7265.0000 -81.67431 -76.98565 4.68866 2.73047 -76.43047 1213.17131
|
|
7270.0000 -82.91068 -77.68899 5.22169 2.68532 -76.92274 1166.10071
|
|
7275.0000 -81.74689 -77.98409 3.76279 2.60863 -77.75886 1110.51749
|
|
7280.0000 -83.28796 -79.08129 4.20667 2.54876 -78.41154 1015.91092
|
|
7285.0000 -83.08012 -77.58810 5.49201 2.54868 -78.41240 1022.77655
|
|
7290.0000 -82.99598 -78.03526 4.96072 2.61788 -77.65801 1065.45533
|
|
7295.0000 -81.85421 -76.04302 5.81119 2.73621 -76.36787 1201.21275
|
|
7300.0000 -82.61129 -78.03354 4.57775 2.67165 -77.07171 1117.49431
|
|
7305.0000 -82.96404 -78.59515 4.36889 2.49163 -79.03444 901.67190
|
|
7310.0000 -83.36248 -77.25781 6.10467 2.61246 -77.71705 1138.77278
|
|
7315.0000 -80.77345 -75.31632 5.45713 2.69792 -76.78531 1144.55135
|
|
7320.0000 -81.37603 -75.77772 5.59831 2.78666 -75.81787 1201.75203
|
|
7325.0000 -80.69507 -75.37297 5.32209 2.79259 -75.75315 1238.20669
|
|
7330.0000 -82.59898 -78.12266 4.47632 2.73144 -76.41990 1172.77758
|
|
7335.0000 -82.29329 -77.70702 4.58627 2.57588 -78.11589 1051.56102
|
|
7340.0000 -82.67985 -78.38025 4.29960 2.61862 -77.64996 1085.22803
|
|
7345.0000 -82.43502 -77.24906 5.18597 2.57494 -78.12618 1067.77857
|
|
7350.0000 -81.93902 -77.27889 4.66013 2.59467 -77.91107 1037.28675
|
|
7355.0000 -83.21399 -79.24583 3.96816 2.57700 -78.10366 1061.84984
|
|
7360.0000 -83.49426 -78.65062 4.84364 2.50389 -78.90078 990.43648
|
|
7365.0000 -83.45687 -78.30172 5.15515 2.51697 -78.75814 1024.28498
|
|
7370.0000 -82.28998 -76.90332 5.38666 2.66093 -77.18866 1134.30907
|
|
7375.0000 -82.41435 -77.64772 4.76662 2.61031 -77.74051 1056.13321
|
|
7380.0000 -82.41930 -76.36908 6.05022 2.61697 -77.66790 1060.49115
|
|
7385.0000 -82.91441 -78.06546 4.84895 2.66187 -77.17837 1146.41603
|
|
7390.0000 -83.62718 -78.53295 5.09422 2.57965 -78.07482 1017.12601
|
|
7395.0000 -83.94901 -78.65891 5.29010 2.51297 -78.80183 1007.04425
|
|
7400.0000 -82.47105 -77.70421 4.76684 2.61575 -77.68120 1081.89333
|
|
7405.0000 -83.08596 -77.37604 5.70992 2.62614 -77.56787 1100.18459
|
|
7410.0000 -81.37690 -76.46630 4.91059 2.75743 -76.13652 1227.22990
|
|
7415.0000 -81.35861 -76.29200 5.06661 2.66781 -77.11364 1070.96266
|
|
7420.0000 -83.86334 -79.37738 4.48596 2.62603 -77.56916 1096.04480
|
|
7425.0000 -82.56538 -78.14292 4.42245 2.54008 -78.50616 1050.37333
|
|
7430.0000 -82.44531 -77.25167 5.19364 2.56596 -78.22401 1092.19591
|
|
7435.0000 -84.22602 -80.15943 4.06659 2.53414 -78.57097 1030.17760
|
|
7440.0000 -84.24245 -78.84249 5.39996 2.44403 -79.55343 944.55198
|
|
7445.0000 -84.52986 -79.23887 5.29099 2.48318 -79.12652 995.74560
|
|
7450.0000 -82.86310 -76.93254 5.93056 2.56592 -78.22444 1033.46886
|
|
7455.0000 -81.41189 -76.96420 4.44768 2.69792 -76.78535 1112.83709
|
|
7460.0000 -81.09781 -75.63986 5.45795 2.70813 -76.67400 1150.22784
|
|
7465.0000 -81.24418 -76.11509 5.12909 2.66275 -77.16876 1077.31468
|
|
7470.0000 -81.10776 -76.22808 4.87968 2.74624 -76.25845 1190.42094
|
|
7475.0000 -83.23821 -79.00654 4.23167 2.58830 -77.98044 1033.50671
|
|
7480.0000 -82.15154 -77.15704 4.99450 2.49330 -79.01627 932.89528
|
|
7485.0000 -82.27691 -77.81976 4.45715 2.63903 -77.42738 1101.87054
|
|
7490.0000 -83.15803 -78.35941 4.79862 2.58733 -77.99107 1065.12406
|
|
7495.0000 -82.95513 -78.73173 4.22340 2.53097 -78.60552 1010.33266
|
|
7500.0000 -83.37097 -79.67200 3.69898 2.45065 -79.48121 947.40266
|
|
MELTING PROCESS: loop number 31 T-loop= 1105.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1105.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.94005 4.18965 -0.58606
|
|
force_rgl> df(natom) -0.58203 1.39692 -0.31428
|
|
7505.0000 -83.93882 -79.41241 4.52641 2.49063 -79.04539 1016.14487
|
|
7510.0000 -83.33962 -78.54201 4.79761 2.51306 -78.80080 1004.78391
|
|
7515.0000 -82.51648 -77.93601 4.58048 2.59881 -77.86586 1091.57366
|
|
7520.0000 -82.43526 -77.73192 4.70334 2.54422 -78.46106 1011.84834
|
|
7525.0000 -81.13524 -76.70572 4.42952 2.66310 -77.16498 1107.41434
|
|
7530.0000 -82.42483 -77.38602 5.03881 2.58891 -77.97381 1040.74895
|
|
7535.0000 -83.30224 -77.51891 5.78333 2.69526 -76.81434 1173.79006
|
|
7540.0000 -82.07891 -74.96880 7.11011 2.78142 -75.87496 1221.67545
|
|
7545.0000 -82.90573 -77.40303 5.50271 2.77214 -75.97615 1289.51158
|
|
7550.0000 -79.98320 -76.11006 3.87314 2.71813 -76.56502 1155.14428
|
|
7555.0000 -82.71736 -77.88545 4.83190 2.67417 -77.04426 1139.64511
|
|
7560.0000 -82.45016 -77.34702 5.10314 2.60221 -77.82878 1081.01821
|
|
7565.0000 -82.59501 -75.40068 7.19434 2.79388 -75.73907 1262.43398
|
|
7570.0000 -81.94805 -76.25784 5.69021 2.74051 -76.32093 1240.09245
|
|
7575.0000 -82.80398 -76.95877 5.84521 2.71949 -76.55019 1146.64668
|
|
7580.0000 -83.43698 -77.48726 5.94972 2.63818 -77.43670 1153.72255
|
|
7585.0000 -82.74773 -77.56682 5.18091 2.66911 -77.09948 1160.07889
|
|
7590.0000 -81.33939 -76.33423 5.00516 2.73763 -76.35242 1204.62980
|
|
7595.0000 -82.21597 -76.25266 5.96331 2.74424 -76.28031 1190.49190
|
|
7600.0000 -82.29323 -77.05179 5.24145 2.71803 -76.56611 1179.64474
|
|
7605.0000 -83.71884 -79.99689 3.72195 2.57931 -78.07855 1074.82365
|
|
7610.0000 -82.18740 -77.79207 4.39533 2.50218 -78.91941 1013.24015
|
|
7615.0000 -81.79111 -76.44511 5.34599 2.63693 -77.45029 1087.61985
|
|
7620.0000 -81.85225 -76.80062 5.05163 2.66795 -77.11212 1134.07146
|
|
7625.0000 -81.44027 -76.96125 4.47903 2.70764 -76.67930 1137.33712
|
|
7630.0000 -82.90218 -78.17632 4.72586 2.67581 -77.02639 1102.00253
|
|
7635.0000 -83.35324 -79.11382 4.23942 2.55322 -78.36296 972.81709
|
|
7640.0000 -82.89433 -77.64215 5.25218 2.56724 -78.21007 1089.57408
|
|
7645.0000 -83.15076 -78.32162 4.82914 2.55763 -78.31492 1033.76568
|
|
7650.0000 -82.26401 -76.43327 5.83075 2.58018 -78.06900 1025.12420
|
|
7655.0000 -82.82802 -77.19140 5.63662 2.69149 -76.85543 1145.72395
|
|
7660.0000 -82.36410 -76.68507 5.67903 2.72067 -76.53732 1161.58351
|
|
7665.0000 -83.65006 -78.53004 5.12002 2.62822 -77.54528 1064.52881
|
|
7670.0000 -83.52233 -78.93026 4.59207 2.52728 -78.64575 982.81313
|
|
7675.0000 -84.90968 -79.28311 5.62657 2.52496 -78.67104 1037.92487
|
|
7680.0000 -83.74989 -79.45942 4.29047 2.50647 -78.87262 1042.08982
|
|
7685.0000 -82.47101 -76.71073 5.76028 2.52829 -78.63472 994.07314
|
|
7690.0000 -81.71448 -77.17282 4.54166 2.72449 -76.49562 1182.53601
|
|
7695.0000 -82.52130 -76.43175 6.08955 2.68553 -76.92036 1153.91786
|
|
7700.0000 -82.10346 -77.07130 5.03216 2.69063 -76.86484 1150.28832
|
|
7705.0000 -83.09425 -77.51561 5.57864 2.64766 -77.33325 1128.09984
|
|
7710.0000 -82.92232 -78.42137 4.50094 2.56591 -78.22461 1109.26998
|
|
7715.0000 -83.67808 -79.13427 4.54381 2.55305 -78.36476 1095.25291
|
|
7720.0000 -83.10565 -78.02264 5.08301 2.56422 -78.24299 1054.79607
|
|
7725.0000 -84.23340 -79.67134 4.56206 2.48543 -79.10210 971.69444
|
|
7730.0000 -82.60521 -77.71051 4.89470 2.44068 -79.58993 929.84134
|
|
7735.0000 -82.38473 -78.35075 4.03398 2.55535 -78.33973 1068.03422
|
|
7740.0000 -82.01620 -77.93659 4.07962 2.56363 -78.24946 1076.03576
|
|
7745.0000 -81.56654 -77.09119 4.47535 2.66540 -77.13991 1133.53637
|
|
7750.0000 -81.72499 -76.55050 5.17450 2.63367 -77.48581 1098.76406
|
|
MELTING PROCESS: loop number 32 T-loop= 1130.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1130.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.83537 0.35849 -3.48146
|
|
force_rgl> df(natom) 3.81326 -7.46051 0.23857
|
|
7755.0000 -82.30577 -78.14059 4.16518 2.59402 -77.91813 1097.45429
|
|
7760.0000 -80.98337 -75.44997 5.53339 2.77666 -75.92687 1213.55718
|
|
7765.0000 -82.95333 -77.19431 5.75901 2.78197 -75.86896 1327.34371
|
|
7770.0000 -83.31104 -78.07625 5.23479 2.60470 -77.80171 1093.12377
|
|
7775.0000 -81.49031 -77.09325 4.39706 2.61114 -77.73144 1055.23268
|
|
7780.0000 -81.78662 -76.10448 5.68213 2.70616 -76.69546 1194.21070
|
|
7785.0000 -81.24002 -74.78176 6.45825 2.81322 -75.52824 1262.30424
|
|
7790.0000 -83.69505 -78.18558 5.50946 2.74082 -76.31758 1211.97908
|
|
7795.0000 -81.20770 -76.95991 4.24779 2.60028 -77.84983 1051.65205
|
|
7800.0000 -82.34217 -77.30427 5.03790 2.71404 -76.60956 1143.66866
|
|
7805.0000 -81.09575 -76.83300 4.26276 2.68090 -76.97085 1137.36217
|
|
7810.0000 -81.67510 -75.85543 5.81967 2.70848 -76.67019 1170.89875
|
|
7815.0000 -80.35673 -75.50532 4.85142 2.84106 -75.22475 1196.15916
|
|
7820.0000 -82.13031 -77.13887 4.99144 2.69993 -76.76339 1065.37412
|
|
7825.0000 -84.41622 -77.82877 6.58745 2.62505 -77.57980 1079.04185
|
|
7830.0000 -83.73631 -78.10461 5.63170 2.63255 -77.49803 1171.88332
|
|
7835.0000 -82.56976 -77.59610 4.97366 2.60354 -77.81437 1094.85663
|
|
7840.0000 -82.05950 -77.11568 4.94382 2.65103 -77.29656 1095.30635
|
|
7845.0000 -83.34432 -77.71918 5.62514 2.63765 -77.44245 1072.46209
|
|
7850.0000 -82.70512 -78.94042 3.76471 2.51659 -78.76230 1024.52640
|
|
7855.0000 -82.03512 -77.47712 4.55800 2.59233 -77.93656 1101.72028
|
|
7860.0000 -82.08635 -75.59624 6.49011 2.72118 -76.53174 1203.46175
|
|
7865.0000 -81.46725 -76.22356 5.24369 2.81007 -75.56260 1267.66194
|
|
7870.0000 -82.06823 -76.76394 5.30429 2.67103 -77.07847 1126.67862
|
|
7875.0000 -82.23707 -76.28202 5.95505 2.72105 -76.53317 1184.93346
|
|
7880.0000 -82.40398 -78.02170 4.38228 2.69288 -76.84025 1140.90355
|
|
7885.0000 -81.60910 -77.90228 3.70682 2.64821 -77.32729 1114.72265
|
|
7890.0000 -82.44410 -77.99844 4.44566 2.56897 -78.19125 1079.03921
|
|
7895.0000 -81.18109 -76.08676 5.09433 2.65398 -77.26439 1107.74387
|
|
7900.0000 -81.50323 -76.16397 5.33926 2.71527 -76.59611 1167.91812
|
|
7905.0000 -81.85792 -77.42856 4.42936 2.66815 -77.10995 1117.15031
|
|
7910.0000 -80.57510 -75.76250 4.81259 2.70660 -76.69074 1179.16124
|
|
7915.0000 -82.95822 -76.89310 6.06511 2.72993 -76.43630 1219.34231
|
|
7920.0000 -82.44154 -78.10795 4.33359 2.65656 -77.23627 1145.85498
|
|
7925.0000 -82.53236 -76.46806 6.06430 2.61179 -77.72434 1085.42366
|
|
7930.0000 -81.98776 -76.60198 5.38578 2.70705 -76.68580 1153.25315
|
|
7935.0000 -82.77100 -76.80986 5.96114 2.69846 -76.77938 1152.82371
|
|
7940.0000 -82.28947 -77.19954 5.08993 2.74753 -76.24442 1225.47951
|
|
7945.0000 -81.79614 -75.52007 6.27606 2.74529 -76.26888 1156.17647
|
|
7950.0000 -81.31390 -76.10848 5.20542 2.68759 -76.89795 1146.75023
|
|
7955.0000 -81.83422 -77.24082 4.59340 2.69558 -76.81087 1156.75703
|
|
7960.0000 -82.50053 -77.42982 5.07071 2.60682 -77.77860 1070.17852
|
|
7965.0000 -81.86403 -75.98726 5.87677 2.68909 -76.88156 1167.09807
|
|
7970.0000 -82.47541 -76.07990 6.39551 2.83603 -75.27959 1356.55103
|
|
7975.0000 -82.56623 -76.38346 6.18277 2.79255 -75.75355 1188.75297
|
|
7980.0000 -81.86501 -76.36204 5.50297 2.81478 -75.51124 1312.69771
|
|
7985.0000 -79.77362 -73.80125 5.97238 2.70526 -76.70530 1095.98195
|
|
7990.0000 -80.54256 -74.51784 6.02472 2.86478 -74.96605 1280.77510
|
|
7995.0000 -79.99137 -74.60728 5.38410 3.00620 -73.42424 1345.07963
|
|
8000.0000 -82.17794 -75.71137 6.46657 2.84405 -75.19213 1289.41640
|
|
MELTING PROCESS: loop number 33 T-loop= 1155.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1155.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.61790 0.93055 4.03633
|
|
force_rgl> df(natom) -2.26498 -0.32768 -0.73008
|
|
8005.0000 -81.92201 -75.97796 5.94406 2.77405 -75.95531 1291.91046
|
|
8010.0000 -80.24552 -74.79330 5.45222 2.77015 -75.99780 1180.70146
|
|
8015.0000 -81.56076 -76.95509 4.60567 2.74907 -76.22762 1220.78864
|
|
8020.0000 -81.74254 -77.93477 3.80776 2.72686 -76.46977 1108.72121
|
|
8025.0000 -81.06619 -76.01653 5.04966 2.68297 -76.94827 1165.10190
|
|
8030.0000 -83.16987 -77.74851 5.42136 2.72621 -76.47692 1158.79730
|
|
8035.0000 -83.14721 -78.16020 4.98702 2.57585 -78.11623 1085.05007
|
|
8040.0000 -82.24218 -77.86103 4.38114 2.61135 -77.72922 1081.46395
|
|
8045.0000 -81.73080 -76.82496 4.90584 2.65737 -77.22746 1075.67124
|
|
8050.0000 -81.27161 -75.57994 5.69167 2.81151 -75.54684 1220.56384
|
|
8055.0000 -83.28904 -78.48524 4.80380 2.68483 -76.92809 1151.62120
|
|
8060.0000 -84.80338 -79.79688 5.00651 2.53251 -78.58869 1046.47056
|
|
8065.0000 -83.67810 -78.23669 5.44141 2.45961 -79.38358 928.29180
|
|
8070.0000 -81.33722 -76.89147 4.44574 2.57604 -78.11417 1045.99965
|
|
8075.0000 -83.24633 -77.13734 6.10899 2.64506 -77.36168 1054.02147
|
|
8080.0000 -81.31008 -75.94981 5.36026 2.80505 -75.61735 1268.19541
|
|
8085.0000 -83.38704 -77.75084 5.63620 2.72437 -76.49692 1170.40269
|
|
8090.0000 -82.10796 -78.11316 3.99480 2.57886 -78.08335 1060.74017
|
|
8095.0000 -82.80060 -75.97757 6.82304 2.63142 -77.51032 1101.08551
|
|
8100.0000 -81.15663 -76.11448 5.04215 2.82324 -75.41904 1220.77976
|
|
8105.0000 -82.59331 -76.72986 5.86345 2.69701 -76.79521 1136.62008
|
|
8110.0000 -80.91635 -75.92859 4.98776 2.76061 -76.10187 1215.82447
|
|
8115.0000 -82.08029 -76.81559 5.26471 2.75387 -76.17535 1209.51505
|
|
8120.0000 -82.45579 -77.72597 4.72982 2.70390 -76.72009 1203.09136
|
|
8125.0000 -81.77392 -76.33712 5.43681 2.59211 -77.93896 1112.88867
|
|
8130.0000 -81.59674 -76.33685 5.25990 2.77663 -75.92718 1221.27489
|
|
8135.0000 -81.99373 -76.91511 5.07862 2.71843 -76.56171 1174.75412
|
|
8140.0000 -81.91159 -75.16523 6.74636 2.75897 -76.11970 1202.04288
|
|
8145.0000 -82.17081 -76.92986 5.24095 2.69342 -76.83440 1129.29539
|
|
8150.0000 -84.12112 -79.22634 4.89478 2.60013 -77.85151 1074.31116
|
|
8155.0000 -82.28968 -76.23210 6.05759 2.61625 -77.67572 1048.23604
|
|
8160.0000 -82.55335 -77.38774 5.16561 2.66736 -77.11848 1096.99354
|
|
8165.0000 -82.20927 -76.48419 5.72508 2.71094 -76.64336 1189.21538
|
|
8170.0000 -83.04671 -76.94777 6.09894 2.70961 -76.65792 1209.29516
|
|
8175.0000 -81.72079 -75.97626 5.74453 2.70772 -76.67851 1159.32313
|
|
8180.0000 -81.28228 -77.00305 4.27923 2.69448 -76.82278 1176.84893
|
|
8185.0000 -82.29376 -77.48009 4.81367 2.64784 -77.33133 1106.94997
|
|
8190.0000 -80.98764 -74.96899 6.01865 2.75400 -76.17388 1181.66387
|
|
8195.0000 -82.36499 -76.78678 5.57821 2.83514 -75.28929 1241.96991
|
|
8200.0000 -82.14633 -75.90717 6.23916 2.76729 -76.02899 1260.50951
|
|
8205.0000 -82.44421 -76.70896 5.73524 2.75325 -76.18204 1158.08555
|
|
8210.0000 -80.78855 -74.44136 6.34719 2.85660 -75.05532 1339.01143
|
|
8215.0000 -81.87297 -75.98800 5.88497 2.89650 -74.62022 1342.08193
|
|
8220.0000 -82.03304 -75.01189 7.02115 2.77743 -75.91845 1257.16345
|
|
8225.0000 -82.60419 -77.08615 5.51804 2.79906 -75.68261 1243.29093
|
|
8230.0000 -83.62858 -78.87221 4.75637 2.61270 -77.71444 1134.93635
|
|
8235.0000 -82.10100 -76.63845 5.46255 2.59279 -77.93157 1062.99282
|
|
8240.0000 -82.70035 -75.86880 6.83154 2.74023 -76.32406 1161.36243
|
|
8245.0000 -81.74546 -76.04850 5.69696 2.79536 -75.72293 1186.27076
|
|
8250.0000 -79.83709 -75.07941 4.75767 2.84445 -75.18774 1291.23825
|
|
MELTING PROCESS: loop number 34 T-loop= 1180.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1180.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.15851 -0.77605 -9.44583
|
|
force_rgl> df(natom) 0.43719 0.84646 -1.93612
|
|
8255.0000 -80.59801 -74.63500 5.96301 2.90204 -74.55985 1274.96719
|
|
8260.0000 -82.47181 -77.26874 5.20307 2.79859 -75.68777 1276.94544
|
|
8265.0000 -83.78316 -78.95827 4.82489 2.61917 -77.64396 1158.81079
|
|
8270.0000 -82.49960 -75.67010 6.82950 2.64271 -77.38729 1233.18036
|
|
8275.0000 -81.01685 -75.17118 5.84566 2.86738 -74.93778 1279.78744
|
|
8280.0000 -81.68235 -76.32079 5.36156 2.77387 -75.95721 1214.20172
|
|
8285.0000 -81.29530 -76.15311 5.14219 2.76756 -76.02601 1282.04636
|
|
8290.0000 -82.80169 -77.68612 5.11557 2.74271 -76.29695 1213.14991
|
|
8295.0000 -82.33255 -77.61489 4.71766 2.58816 -77.98196 1065.75568
|
|
8300.0000 -83.68614 -77.37906 6.30707 2.60073 -77.84494 1081.98833
|
|
8305.0000 -81.97659 -76.34840 5.62819 2.70168 -76.74434 1118.43255
|
|
8310.0000 -82.68714 -76.61098 6.07616 2.72407 -76.50027 1215.85663
|
|
8315.0000 -80.67942 -75.96440 4.71502 2.73371 -76.39511 1250.97135
|
|
8320.0000 -81.12647 -75.84153 5.28493 2.73551 -76.37553 1198.48538
|
|
8325.0000 -82.54391 -77.21195 5.33196 2.75194 -76.19640 1211.18819
|
|
8330.0000 -82.75742 -77.18909 5.56833 2.64331 -77.38068 1114.21139
|
|
8335.0000 -81.09485 -76.22445 4.87040 2.73825 -76.34561 1227.83804
|
|
8340.0000 -81.49665 -74.55356 6.94310 2.87104 -74.89788 1261.91413
|
|
8345.0000 -82.18089 -77.66710 4.51379 2.67122 -77.07645 1188.28274
|
|
8350.0000 -84.29103 -78.33949 5.95154 2.62917 -77.53492 1083.38871
|
|
8355.0000 -84.11185 -78.43507 5.67678 2.61738 -77.66345 1133.03997
|
|
8360.0000 -83.63439 -78.61301 5.02138 2.47116 -79.25759 984.78121
|
|
8365.0000 -83.62854 -78.50948 5.11905 2.52640 -78.65537 1030.18037
|
|
8370.0000 -82.96944 -76.88945 6.08000 2.60537 -77.79438 1064.11857
|
|
8375.0000 -82.41393 -76.53804 5.87589 2.63782 -77.44055 1119.65071
|
|
8380.0000 -80.42035 -74.63966 5.78069 2.82050 -75.44888 1284.74182
|
|
8385.0000 -81.38262 -76.53118 4.85144 2.81357 -75.52441 1244.09301
|
|
8390.0000 -83.38778 -79.42241 3.96537 2.63427 -77.47930 1114.24337
|
|
8395.0000 -82.66525 -77.66194 5.00331 2.60507 -77.79760 1114.44420
|
|
8400.0000 -81.96079 -77.36018 4.60061 2.61295 -77.71178 1092.93576
|
|
8405.0000 -82.69479 -76.92627 5.76852 2.65793 -77.22137 1086.39270
|
|
8410.0000 -82.92168 -77.54679 5.37488 2.67188 -77.06923 1149.60009
|
|
8415.0000 -82.26438 -76.72113 5.54325 2.65255 -77.28002 1181.30259
|
|
8420.0000 -81.89662 -76.80006 5.09655 2.75550 -76.15759 1135.79245
|
|
8425.0000 -82.36574 -77.55404 4.81170 2.67581 -77.02640 1123.31513
|
|
8430.0000 -82.03563 -76.91661 5.11902 2.61552 -77.68374 1096.85695
|
|
8435.0000 -82.07758 -77.39629 4.68129 2.58521 -78.01417 1104.56209
|
|
8440.0000 -82.94501 -77.32395 5.62107 2.62726 -77.55571 1117.86803
|
|
8445.0000 -82.72065 -76.21655 6.50410 2.72779 -76.45967 1141.39049
|
|
8450.0000 -81.57135 -76.40954 5.16181 2.71474 -76.60192 1196.08605
|
|
8455.0000 -82.74943 -78.37568 4.37376 2.62637 -77.56540 1099.60635
|
|
8460.0000 -83.71987 -77.11396 6.60592 2.59739 -77.88134 1101.25599
|
|
8465.0000 -81.91834 -76.54591 5.37243 2.69232 -76.84639 1163.47561
|
|
8470.0000 -83.44660 -78.42347 5.02313 2.70451 -76.71351 1171.61672
|
|
8475.0000 -83.57737 -76.81943 6.75793 2.61933 -77.64216 1126.70729
|
|
8480.0000 -81.59299 -74.91328 6.67971 2.71653 -76.58244 1206.05479
|
|
8485.0000 -81.31859 -76.33909 4.97950 2.83817 -75.25626 1250.72524
|
|
8490.0000 -81.62784 -75.28196 6.34588 2.84716 -75.15816 1262.62378
|
|
8495.0000 -82.60792 -76.84056 5.76736 2.72915 -76.44479 1217.20367
|
|
8500.0000 -81.40080 -76.00199 5.39881 2.73257 -76.40757 1170.90303
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 6 [min], 41.4259631 [s].
|
|
main_MD> Deallocating global variables
|