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_86.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 = 86 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: 86 8600
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main_MD> Size of nv and nvoiz: 86 8600
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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 = 86
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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> 2.2395710850648540E-002 -2.5227360517281607E-002 6.9010216625645798E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27609489873554832 0.31796802697289084 0.30884057140724808 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9562828838042127E-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) -0.32365 1.06815 0.36375
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force_rgl> df(natom) -0.22072 -0.13628 -0.53032
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preparo> THERMALIZATION PROCESS AT 330.17350968046190
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -218.03686602440848 3.5674581829657193 -221.60432420737419 3.8565433555315658E-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= 357.00000000000000
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main_MD> interactions number 1 at Temperature= 357.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.33262 -2.41353 -4.23535
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force_rgl> df(natom) 0.58954 -0.31242 0.38655
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5.0000 -221.27195 -217.39294 3.87901 1.84478 -217.75734 329.44205
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10.0000 -221.10468 -216.95689 4.14779 1.85432 -217.57148 336.72258
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15.0000 -220.77407 -217.21902 3.55505 1.88727 -216.92942 363.72746
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20.0000 -220.51019 -216.91809 3.59210 1.89640 -216.75158 371.31332
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25.0000 -220.91699 -217.08338 3.83362 1.87699 -217.12979 354.59347
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30.0000 -220.98772 -217.44383 3.54389 1.85433 -217.57127 337.08703
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35.0000 -221.15440 -216.56677 4.58763 1.86776 -217.30953 346.31475
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40.0000 -221.05989 -216.68029 4.37960 1.90935 -216.49929 383.55384
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45.0000 -220.59552 -216.66271 3.93282 1.88211 -217.03006 356.81478
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50.0000 -220.70470 -216.34308 4.36163 1.90447 -216.59440 368.60741
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55.0000 -220.25065 -216.57195 3.67870 1.90326 -216.61797 367.46275
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60.0000 -220.49759 -216.54933 3.94826 1.89555 -216.76818 355.76673
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65.0000 -219.82149 -215.22618 4.59531 1.95518 -215.60646 403.43993
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70.0000 -220.46261 -216.60941 3.85319 1.93487 -216.00198 387.93631
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75.0000 -221.24358 -216.75607 4.48750 1.88909 -216.89401 345.81802
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80.0000 -220.30313 -216.44860 3.85453 1.90629 -216.55882 361.47013
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85.0000 -221.01318 -216.15640 4.85678 1.92774 -216.14104 384.07933
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90.0000 -221.00345 -216.92784 4.07561 1.90394 -216.60461 360.89111
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95.0000 -220.30114 -216.43688 3.86426 1.89983 -216.68484 364.88436
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100.0000 -221.19698 -217.24320 3.95378 1.89045 -216.86763 353.97522
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105.0000 -220.99286 -216.56127 4.43159 1.89437 -216.79114 358.34210
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110.0000 -221.31447 -217.33425 3.98022 1.88486 -216.97648 359.90439
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115.0000 -220.69365 -216.98026 3.71339 1.88812 -216.91297 361.06420
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120.0000 -220.40061 -216.57447 3.82614 1.87992 -217.07272 354.92192
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125.0000 -220.42890 -216.03846 4.39044 1.89685 -216.74293 364.95929
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130.0000 -219.92901 -216.33052 3.59849 1.91877 -216.31583 379.78868
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135.0000 -221.56898 -217.59011 3.97887 1.88746 -216.92587 362.69222
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140.0000 -221.55706 -217.76978 3.78727 1.84845 -217.68585 333.44648
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145.0000 -221.58144 -217.56958 4.01186 1.85139 -217.62849 339.08431
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150.0000 -221.29931 -217.76566 3.53365 1.86477 -217.36791 345.14971
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155.0000 -220.67874 -216.46628 4.21245 1.87220 -217.22314 355.18926
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160.0000 -220.92638 -216.57930 4.34709 1.92212 -216.25054 391.76456
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165.0000 -220.50565 -216.67182 3.83383 1.89058 -216.86496 370.49445
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170.0000 -220.70999 -216.77388 3.93610 1.90756 -216.53408 375.73088
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175.0000 -221.13836 -217.08782 4.05054 1.89362 -216.80574 367.01973
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180.0000 -220.75548 -217.14285 3.61263 1.86244 -217.41318 342.76728
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185.0000 -221.17500 -217.85609 3.31892 1.86896 -217.28624 345.56634
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190.0000 -221.53359 -218.14615 3.38744 1.82603 -218.12275 314.61144
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195.0000 -221.28375 -217.50909 3.77466 1.84067 -217.83742 323.75381
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200.0000 -220.96480 -216.59895 4.36585 1.88457 -216.98218 363.34491
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205.0000 -220.72062 -216.29750 4.42312 1.90537 -216.57681 379.43955
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210.0000 -219.84951 -216.19057 3.65895 1.91111 -216.46499 384.93073
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215.0000 -220.71235 -216.81205 3.90030 1.89595 -216.76038 367.95837
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220.0000 -221.43506 -217.50046 3.93460 1.87598 -217.14947 354.42896
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225.0000 -221.62998 -217.82723 3.80276 1.85173 -217.62193 337.96695
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230.0000 -222.41438 -218.52686 3.88752 1.80938 -218.44702 304.10264
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235.0000 -221.04246 -217.88320 3.15925 1.82160 -218.20902 312.31063
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240.0000 -221.69571 -218.06184 3.63387 1.85400 -217.57772 337.19986
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245.0000 -221.47630 -217.90851 3.56779 1.83894 -217.87118 327.37671
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250.0000 -221.24558 -217.18923 4.05635 1.83718 -217.90536 325.73568
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MELTING PROCESS: loop number 2 T-loop= 382.00000000000000
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main_MD> interactions number 2 at Temperature= 382.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.71913 -0.48013 3.46417
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force_rgl> df(natom) 1.47124 -0.22742 -1.63632
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255.0000 -221.30210 -217.17185 4.13025 1.89022 -216.87202 363.45808
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260.0000 -220.32761 -216.66653 3.66108 1.88154 -217.04121 352.82715
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265.0000 -221.33111 -216.90478 4.42633 1.88377 -216.99760 355.73746
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270.0000 -221.57353 -216.68287 4.89066 1.89816 -216.71728 373.88481
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275.0000 -220.06634 -215.92334 4.14300 1.92085 -216.27530 381.67624
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280.0000 -220.73763 -216.49511 4.24252 1.93329 -216.03279 396.64161
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285.0000 -220.99369 -216.47921 4.51447 1.91487 -216.39175 381.16123
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290.0000 -220.48491 -216.45222 4.03268 1.90660 -216.55293 376.19579
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295.0000 -220.46906 -216.13498 4.33408 1.89713 -216.73731 367.22337
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300.0000 -220.84757 -217.08142 3.76615 1.89576 -216.76407 362.54219
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305.0000 -221.12104 -217.60240 3.51864 1.87551 -217.15867 351.99464
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310.0000 -220.10377 -216.17104 3.93273 1.88785 -216.91818 366.67645
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315.0000 -220.66943 -216.40911 4.26031 1.92078 -216.27654 398.64672
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320.0000 -220.82742 -216.52942 4.29800 1.91578 -216.37404 394.46141
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325.0000 -221.25171 -216.11743 5.13427 1.91895 -216.31219 395.96459
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330.0000 -220.73207 -216.31981 4.41225 1.91212 -216.44535 391.17561
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335.0000 -221.31898 -217.20909 4.10989 1.90212 -216.64013 380.95662
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340.0000 -220.68482 -216.36290 4.32191 1.89487 -216.78146 377.00360
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345.0000 -221.14599 -216.77688 4.36911 1.91528 -216.38368 391.04997
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350.0000 -220.31553 -216.96292 3.35261 1.89287 -216.82045 373.37427
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355.0000 -220.81524 -216.68457 4.13067 1.90650 -216.55478 380.33960
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360.0000 -220.94814 -216.68069 4.26744 1.90548 -216.57466 380.23492
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365.0000 -220.38903 -215.67642 4.71261 1.93270 -216.04437 406.19036
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370.0000 -221.02336 -216.93223 4.09114 1.93353 -216.02814 403.35140
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375.0000 -221.00409 -216.28402 4.72007 1.89471 -216.78453 372.05654
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380.0000 -220.49390 -215.88942 4.60449 1.92502 -216.19391 394.47179
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385.0000 -219.71225 -215.48404 4.22821 1.94832 -215.74008 413.70596
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390.0000 -220.24870 -216.50326 3.74544 1.92225 -216.24789 388.29048
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395.0000 -220.97980 -216.50387 4.47593 1.91307 -216.42681 385.36869
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400.0000 -220.53862 -216.56637 3.97224 1.91318 -216.42462 386.00173
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405.0000 -220.97604 -216.49178 4.48426 1.91036 -216.47966 382.06906
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410.0000 -221.27957 -217.34492 3.93465 1.88217 -217.02879 358.29863
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415.0000 -221.12694 -217.02611 4.10083 1.88758 -216.92340 364.75878
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420.0000 -221.29458 -217.07986 4.21473 1.87482 -217.17214 353.05473
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425.0000 -221.17359 -217.39679 3.77680 1.86875 -217.29023 347.75758
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430.0000 -220.19183 -216.16686 4.02497 1.90072 -216.66746 365.44599
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435.0000 -220.76875 -216.26741 4.50134 1.91837 -216.32347 385.86313
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440.0000 -220.06918 -215.99528 4.07390 1.92620 -216.17099 391.95265
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445.0000 -220.41976 -216.49198 3.92779 1.92936 -216.10944 392.58920
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450.0000 -220.78284 -217.02564 3.75720 1.90754 -216.53447 382.08867
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455.0000 -221.18810 -216.89092 4.29718 1.89216 -216.83427 369.75261
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460.0000 -220.56488 -216.57412 3.99076 1.90659 -216.55299 380.32622
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465.0000 -221.49718 -217.62027 3.87691 1.86755 -217.31367 354.11760
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470.0000 -221.39942 -217.12332 4.27611 1.86820 -217.30096 361.09665
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475.0000 -220.22077 -216.16311 4.05766 1.89470 -216.78473 377.75390
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480.0000 -221.55499 -217.31192 4.24307 1.89351 -216.80789 368.72600
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485.0000 -220.55702 -216.83139 3.72564 1.88914 -216.89311 366.15945
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490.0000 -221.14985 -216.67014 4.47970 1.88864 -216.90287 363.35648
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495.0000 -220.80038 -216.60033 4.20005 1.90694 -216.54616 386.34219
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500.0000 -221.64633 -217.12391 4.52242 1.90996 -216.48751 389.99388
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MELTING PROCESS: loop number 3 T-loop= 407.00000000000000
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main_MD> interactions number 3 at Temperature= 407.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.89784 -2.28193 0.37990
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force_rgl> df(natom) 0.60622 -1.00802 1.61006
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505.0000 -220.95262 -216.52265 4.42997 1.89209 -216.83567 371.70939
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510.0000 -220.63407 -216.17460 4.45946 1.92113 -216.26979 397.35757
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515.0000 -220.29706 -215.98899 4.30807 1.93957 -215.91046 404.96116
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520.0000 -220.62567 -216.14887 4.47680 1.94464 -215.81176 402.01974
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525.0000 -220.14394 -215.33561 4.80833 1.92863 -216.12372 395.76763
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530.0000 -220.14194 -216.30578 3.83616 1.92953 -216.10618 402.46259
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535.0000 -220.36801 -216.10350 4.26452 1.93068 -216.08371 399.42559
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540.0000 -220.48685 -215.07102 5.41583 1.96554 -215.40446 425.85063
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545.0000 -220.33124 -216.07946 4.25179 1.95489 -215.61195 420.90820
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550.0000 -220.43092 -215.38018 5.05075 1.94252 -215.85310 409.09482
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555.0000 -219.89501 -214.98967 4.90533 1.99205 -214.88800 450.24746
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560.0000 -219.97154 -214.63626 5.33528 2.00914 -214.55508 455.47890
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565.0000 -220.06116 -215.65185 4.40931 2.00219 -214.69051 453.13774
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570.0000 -219.77502 -214.28104 5.49398 1.99622 -214.80674 449.43772
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|
575.0000 -220.06084 -215.50108 4.55976 1.98541 -215.01744 436.78085
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|
580.0000 -220.55315 -215.49147 5.06168 1.95982 -215.51598 429.18753
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|
585.0000 -220.44053 -216.20809 4.23244 1.91655 -216.35906 388.68983
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590.0000 -220.22232 -215.83514 4.38718 1.93453 -216.00873 397.65755
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|
595.0000 -219.94548 -215.57174 4.37374 1.93939 -215.91410 398.63995
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|
600.0000 -219.78334 -214.69334 5.09000 1.99884 -214.75566 449.65645
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|
605.0000 -219.86551 -214.74755 5.11796 1.99591 -214.81273 448.72653
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|
610.0000 -220.45037 -216.06613 4.38424 1.95718 -215.56743 410.41794
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|
615.0000 -219.54591 -215.26065 4.28526 1.97573 -215.20601 422.00963
|
|
620.0000 -219.94157 -215.16372 4.77785 1.94695 -215.76673 391.42871
|
|
625.0000 -220.26924 -215.49195 4.77729 1.96253 -215.46314 407.72250
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|
630.0000 -219.36777 -214.65980 4.70797 1.97850 -215.15203 419.86291
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|
635.0000 -219.31580 -214.79625 4.51955 1.99727 -214.78623 426.58644
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|
640.0000 -220.26533 -215.54106 4.72427 1.95808 -215.54986 415.84099
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|
645.0000 -220.12486 -215.51141 4.61345 1.93982 -215.90564 401.28493
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|
650.0000 -220.71146 -216.06375 4.64771 1.93897 -215.92224 402.58249
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|
655.0000 -221.01991 -216.62962 4.39029 1.92154 -216.26176 392.90389
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|
660.0000 -220.81953 -216.27276 4.54676 1.91509 -216.38746 393.82195
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|
665.0000 -220.08518 -216.29660 3.78858 1.93716 -215.95745 403.14769
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|
670.0000 -220.41533 -215.91303 4.50230 1.95083 -215.69122 412.80062
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|
675.0000 -219.51529 -215.54786 3.96743 1.94221 -215.85900 403.53378
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|
680.0000 -220.29347 -215.59693 4.69654 1.95887 -215.53446 414.07260
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|
685.0000 -221.00123 -216.99211 4.00911 1.93133 -216.07099 396.79428
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|
690.0000 -220.56334 -215.46093 5.10242 1.92658 -216.16365 388.73702
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|
695.0000 -219.98445 -214.86077 5.12368 1.97452 -215.22960 425.20959
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|
700.0000 -218.35973 -213.31494 5.04479 2.04413 -213.87332 472.75238
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|
705.0000 -219.77495 -214.46965 5.30531 2.03653 -214.02139 479.72376
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|
710.0000 -220.30903 -215.21990 5.08913 1.98731 -214.98028 449.75988
|
|
715.0000 -220.92175 -215.99077 4.93098 1.94416 -215.82110 436.41771
|
|
720.0000 -221.45277 -217.49986 3.95291 1.89574 -216.76443 396.13463
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|
725.0000 -220.86791 -216.66552 4.20240 1.88955 -216.88503 388.09226
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|
730.0000 -221.40320 -216.36551 5.03769 1.92509 -216.19256 423.00194
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|
735.0000 -220.57361 -215.96072 4.61289 1.92197 -216.25344 420.06870
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|
740.0000 -220.41842 -216.01862 4.39980 1.92872 -216.12184 428.36147
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|
745.0000 -220.81581 -216.06767 4.74814 1.93064 -216.08451 428.31015
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|
750.0000 -220.55047 -216.39275 4.15772 1.92081 -216.27606 418.48623
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MELTING PROCESS: loop number 4 T-loop= 432.00000000000000
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main_MD> interactions number 4 at Temperature= 432.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.84480 -0.10110 0.45604
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|
force_rgl> df(natom) 0.93786 -0.06129 -1.54492
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|
755.0000 -221.20218 -217.09699 4.10520 1.90738 -216.53769 410.49189
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|
760.0000 -219.83703 -214.89254 4.94448 1.94614 -215.78249 439.12712
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|
765.0000 -220.89866 -215.98538 4.91328 1.94232 -215.85684 433.39448
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|
770.0000 -220.30407 -215.31232 4.99175 1.97420 -215.23585 460.29252
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|
775.0000 -220.59354 -214.65511 5.93843 1.98585 -215.00880 474.15644
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|
780.0000 -219.79379 -215.04781 4.74598 1.99875 -214.75748 485.31106
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|
785.0000 -219.83297 -216.03679 3.79619 1.94046 -215.89310 437.24071
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|
790.0000 -220.34352 -214.84535 5.49817 1.97110 -215.29627 457.68521
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|
795.0000 -219.94478 -214.99663 4.94816 2.00492 -214.63733 481.78684
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|
800.0000 -220.46930 -216.04146 4.42785 1.95913 -215.52944 441.02907
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|
805.0000 -221.53993 -216.59296 4.94697 1.92530 -216.18863 421.96173
|
|
810.0000 -220.51635 -216.25245 4.26390 1.89438 -216.79100 391.29160
|
|
815.0000 -220.68276 -216.45860 4.22416 1.89875 -216.70575 401.59028
|
|
820.0000 -220.76726 -215.61406 5.15320 1.92192 -216.25443 423.34400
|
|
825.0000 -220.47402 -215.28165 5.19237 1.95749 -215.56133 450.99563
|
|
830.0000 -220.34201 -215.72134 4.62067 1.93741 -215.95267 432.62941
|
|
835.0000 -219.70886 -215.20512 4.50374 1.96595 -215.39661 450.08271
|
|
840.0000 -219.29910 -214.46970 4.82941 1.98853 -214.95668 456.16863
|
|
845.0000 -221.41500 -216.70411 4.71090 1.95685 -215.57384 444.13999
|
|
850.0000 -221.69028 -216.80597 4.88431 1.89912 -216.69867 403.17703
|
|
855.0000 -221.15940 -216.52400 4.63540 1.91245 -216.43888 413.42547
|
|
860.0000 -220.57938 -215.71720 4.86218 1.93141 -216.06952 428.88921
|
|
865.0000 -220.88539 -216.53786 4.34753 1.90956 -216.49522 409.65987
|
|
870.0000 -221.37206 -216.80385 4.56821 1.87495 -217.16955 383.56162
|
|
875.0000 -220.72975 -216.20809 4.52166 1.89394 -216.79949 398.72533
|
|
880.0000 -220.97389 -216.00155 4.97233 1.94476 -215.80932 435.82018
|
|
885.0000 -220.84241 -216.08278 4.75963 1.94591 -215.78690 441.10952
|
|
890.0000 -221.01581 -215.59802 5.41779 1.96099 -215.49317 450.40249
|
|
895.0000 -221.45236 -216.00827 5.44409 1.93624 -215.97540 431.30864
|
|
900.0000 -220.67308 -216.30041 4.37267 1.91987 -216.29441 421.51492
|
|
905.0000 -221.42790 -216.39732 5.03057 1.92252 -216.24266 417.00254
|
|
910.0000 -220.62789 -215.86551 4.76238 1.91658 -216.35840 410.96466
|
|
915.0000 -220.95434 -215.90055 5.05379 1.92682 -216.15889 422.14045
|
|
920.0000 -220.78783 -216.06919 4.71864 1.91318 -216.42469 412.68677
|
|
925.0000 -220.21550 -216.11934 4.09617 1.90355 -216.61224 405.48910
|
|
930.0000 -220.32779 -215.60878 4.71901 1.93504 -215.99868 427.92050
|
|
935.0000 -220.57069 -215.89761 4.67308 1.96318 -215.45042 450.84038
|
|
940.0000 -220.47078 -216.50594 3.96484 1.91653 -216.35945 416.25400
|
|
945.0000 -220.78566 -215.77926 5.00640 1.95474 -215.61493 443.52576
|
|
950.0000 -220.07737 -215.00248 5.07488 1.97100 -215.29823 453.65612
|
|
955.0000 -219.74827 -214.96811 4.78015 1.97084 -215.30125 455.46229
|
|
960.0000 -220.82232 -214.79082 6.03150 1.99406 -214.84882 474.28428
|
|
965.0000 -219.19865 -214.44676 4.75189 2.01268 -214.48598 492.32007
|
|
970.0000 -219.70734 -214.28733 5.42002 1.99158 -214.89713 474.08154
|
|
975.0000 -220.86892 -215.93068 4.93824 1.97806 -215.16061 455.07987
|
|
980.0000 -220.45464 -214.96629 5.48834 1.96757 -215.36494 453.34820
|
|
985.0000 -220.83625 -216.76630 4.06995 1.92632 -216.16863 424.53454
|
|
990.0000 -220.42470 -216.26603 4.15867 1.90604 -216.56371 406.34473
|
|
995.0000 -220.72841 -215.93264 4.79578 1.92226 -216.24772 421.95162
|
|
1000.0000 -220.07580 -215.42799 4.64781 1.92870 -216.12224 427.34704
|
|
MELTING PROCESS: loop number 5 T-loop= 457.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 457.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.92426 -2.52967 1.37970
|
|
force_rgl> df(natom) -1.09746 -1.54870 -0.77198
|
|
1005.0000 -220.40969 -215.33346 5.07623 1.96510 -215.41315 451.24888
|
|
1010.0000 -220.42451 -215.14224 5.28227 1.96944 -215.32853 454.20068
|
|
1015.0000 -219.06484 -214.00046 5.06438 2.00749 -214.58721 463.84126
|
|
1020.0000 -219.43977 -214.61653 4.82324 2.00884 -214.56097 482.04532
|
|
1025.0000 -220.08533 -215.36160 4.72374 1.96748 -215.36674 444.22571
|
|
1030.0000 -219.94598 -214.61422 5.33176 1.97005 -215.31672 459.19434
|
|
1035.0000 -219.17592 -213.90922 5.26670 2.03523 -214.04666 498.86430
|
|
1040.0000 -220.11268 -214.87444 5.23825 1.98816 -214.96377 468.03998
|
|
1045.0000 -220.18829 -214.52495 5.66334 1.99293 -214.87081 472.70196
|
|
1050.0000 -220.06744 -214.78191 5.28554 2.02422 -214.26130 499.58991
|
|
1055.0000 -220.47136 -215.29576 5.17560 1.98313 -215.06180 461.14591
|
|
1060.0000 -220.25584 -215.02057 5.23527 2.00732 -214.59058 481.06708
|
|
1065.0000 -220.59260 -215.14106 5.45155 1.99253 -214.87865 477.85495
|
|
1070.0000 -220.48613 -215.32527 5.16086 1.97610 -215.19880 469.41405
|
|
1075.0000 -219.42822 -214.91060 4.51762 1.97575 -215.20566 463.90217
|
|
1080.0000 -220.61788 -215.29875 5.31913 1.99547 -214.82144 469.07601
|
|
1085.0000 -220.84294 -216.14045 4.70249 1.96443 -215.42622 450.93306
|
|
1090.0000 -219.79906 -214.99124 4.80782 1.96423 -215.42996 449.98762
|
|
1095.0000 -220.89146 -215.95986 4.93160 1.96772 -215.36198 456.83677
|
|
1100.0000 -220.68145 -215.60962 5.07183 1.94285 -215.84667 434.12301
|
|
1105.0000 -220.48713 -215.28331 5.20382 1.97039 -215.31001 454.64716
|
|
1110.0000 -220.84852 -216.09350 4.75502 1.93035 -216.09009 424.29450
|
|
1115.0000 -220.67123 -215.30724 5.36399 1.94707 -215.76438 433.77098
|
|
1120.0000 -220.01505 -215.16018 4.85487 1.97367 -215.24616 462.36966
|
|
1125.0000 -221.22418 -216.39010 4.83408 1.94244 -215.85463 429.01638
|
|
1130.0000 -220.76410 -215.55130 5.21280 1.93172 -216.06336 428.57471
|
|
1135.0000 -220.61806 -214.70063 5.91744 1.95758 -215.55959 443.92675
|
|
1140.0000 -220.48532 -216.18116 4.30416 1.97829 -215.15603 463.88960
|
|
1145.0000 -220.56982 -215.06076 5.50906 1.95154 -215.67723 443.95520
|
|
1150.0000 -219.71496 -214.21394 5.50102 2.01111 -214.51663 487.08089
|
|
1155.0000 -220.46898 -215.98339 4.48559 1.98255 -215.07305 465.28596
|
|
1160.0000 -220.96251 -215.88167 5.08084 1.90123 -216.65751 403.89336
|
|
1165.0000 -220.95255 -215.78558 5.16697 1.95192 -215.66998 443.07765
|
|
1170.0000 -220.30120 -215.81669 4.48451 1.96061 -215.50065 445.75234
|
|
1175.0000 -220.05816 -215.80812 4.25004 1.94524 -215.80003 436.27029
|
|
1180.0000 -220.47250 -215.07633 5.39617 1.96856 -215.34560 454.31562
|
|
1185.0000 -220.01925 -215.13353 4.88571 1.97579 -215.20476 465.06539
|
|
1190.0000 -220.77616 -215.19360 5.58256 1.97911 -215.14004 461.21485
|
|
1195.0000 -220.58316 -215.92970 4.65346 1.92917 -216.11305 425.90130
|
|
1200.0000 -221.40585 -216.28682 5.11903 1.94573 -215.79057 441.98149
|
|
1205.0000 -220.20050 -215.51650 4.68400 1.95010 -215.70527 441.92438
|
|
1210.0000 -220.47678 -215.78028 4.69649 1.93946 -215.91264 430.13498
|
|
1215.0000 -221.39512 -217.34136 4.05376 1.92488 -216.19675 421.05267
|
|
1220.0000 -220.57286 -216.08541 4.48745 1.92235 -216.24600 419.19645
|
|
1225.0000 -219.93317 -215.45233 4.48084 1.93630 -215.97424 427.66874
|
|
1230.0000 -220.95823 -215.50844 5.44979 1.96456 -215.42353 448.79907
|
|
1235.0000 -220.65531 -216.18768 4.46763 1.92446 -216.20488 415.84288
|
|
1240.0000 -219.74783 -214.35158 5.39625 1.98600 -215.00597 466.77482
|
|
1245.0000 -220.93690 -215.54109 5.39581 1.99166 -214.89569 459.63472
|
|
1250.0000 -220.89400 -215.18379 5.71021 1.97629 -215.19510 456.05871
|
|
MELTING PROCESS: loop number 6 T-loop= 482.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 482.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.10400 -1.49479 0.42553
|
|
force_rgl> df(natom) -1.79768 3.11624 -0.47812
|
|
1255.0000 -221.19436 -215.70058 5.49378 1.96806 -215.35546 448.73023
|
|
1260.0000 -219.94082 -214.84150 5.09931 1.98596 -215.00672 473.18013
|
|
1265.0000 -219.90031 -214.58259 5.31772 1.99229 -214.88343 471.64120
|
|
1270.0000 -218.96969 -213.43551 5.53418 2.06337 -213.49850 508.29342
|
|
1275.0000 -218.51358 -213.33394 5.17964 2.06398 -213.48652 495.47498
|
|
1280.0000 -219.57652 -214.09063 5.48589 2.05761 -213.61066 483.30401
|
|
1285.0000 -219.30586 -214.24691 5.05895 2.03007 -214.14734 473.71387
|
|
1290.0000 -219.37166 -213.73153 5.64013 2.03857 -213.98163 479.78378
|
|
1295.0000 -219.06522 -212.99009 6.07513 2.05643 -213.63374 491.20721
|
|
1300.0000 -217.32251 -211.70280 5.61971 2.13522 -212.09861 536.82874
|
|
1305.0000 -218.36144 -212.40163 5.95981 2.13455 -212.11154 540.38946
|
|
1310.0000 -218.92991 -213.34163 5.58828 2.06441 -213.47818 499.54781
|
|
1315.0000 -219.29199 -213.93872 5.35326 2.07091 -213.35158 491.82977
|
|
1320.0000 -219.44789 -213.38328 6.06461 2.07803 -213.21281 505.29357
|
|
1325.0000 -218.64151 -212.81177 5.82974 2.05963 -213.57128 480.87439
|
|
1330.0000 -218.40520 -213.32258 5.08263 2.08466 -213.08366 509.77246
|
|
1335.0000 -219.10782 -213.79285 5.31497 2.05683 -213.62594 496.90494
|
|
1340.0000 -218.08352 -212.17701 5.90651 2.09226 -212.93549 523.02616
|
|
1345.0000 -219.34208 -214.27197 5.07012 2.09791 -212.82545 512.70493
|
|
1350.0000 -219.91263 -214.52475 5.38788 2.03791 -213.99446 479.69420
|
|
1355.0000 -219.45315 -214.10344 5.34971 1.99823 -214.76756 452.57749
|
|
1360.0000 -218.74460 -214.04035 4.70425 2.07707 -213.23163 513.24990
|
|
1365.0000 -218.63799 -212.66008 5.97790 2.07206 -213.32913 507.81076
|
|
1370.0000 -219.04564 -213.33712 5.70852 2.09314 -212.91845 517.91247
|
|
1375.0000 -219.22917 -213.62920 5.59997 2.05696 -213.62326 478.04710
|
|
1380.0000 -219.89426 -214.48950 5.40476 2.04221 -213.91068 486.72895
|
|
1385.0000 -219.47717 -214.01862 5.45855 2.01821 -214.37826 466.17651
|
|
1390.0000 -220.27414 -215.91131 4.36283 1.98337 -215.05712 443.43866
|
|
1395.0000 -219.91147 -214.54394 5.36753 2.00774 -214.58224 458.77470
|
|
1400.0000 -219.00781 -213.37308 5.63473 2.05729 -213.61696 489.70845
|
|
1405.0000 -220.13620 -214.71432 5.42188 2.03887 -213.97589 480.89532
|
|
1410.0000 -219.17803 -214.45407 4.72396 2.00639 -214.60869 472.00108
|
|
1415.0000 -218.69721 -213.81471 4.88250 2.03375 -214.07553 483.01183
|
|
1420.0000 -219.76592 -213.89182 5.87410 2.07336 -213.30374 512.91546
|
|
1425.0000 -219.74217 -214.60965 5.13252 2.03829 -213.98704 491.82502
|
|
1430.0000 -220.37645 -214.48194 5.89451 2.00696 -214.59759 470.12398
|
|
1435.0000 -218.37367 -213.50649 4.86718 2.03703 -214.01160 478.68388
|
|
1440.0000 -220.11220 -215.01547 5.09672 2.00565 -214.62302 476.86998
|
|
1445.0000 -219.71242 -214.89175 4.82067 1.99196 -214.88979 463.59996
|
|
1450.0000 -220.31507 -215.94773 4.36734 1.94481 -215.80836 423.07183
|
|
1455.0000 -219.89103 -214.17067 5.72036 2.00732 -214.59046 474.83279
|
|
1460.0000 -219.26900 -214.15937 5.10963 2.01798 -214.38274 478.80076
|
|
1465.0000 -220.12798 -215.21508 4.91290 1.99243 -214.88064 463.98235
|
|
1470.0000 -220.15702 -214.05874 6.09828 2.00523 -214.63115 473.46122
|
|
1475.0000 -219.48992 -214.30456 5.18536 2.00682 -214.60021 466.07986
|
|
1480.0000 -220.28757 -214.16113 6.12644 2.04395 -213.87681 499.01681
|
|
1485.0000 -220.15692 -214.43890 5.71802 2.03967 -213.96019 501.12039
|
|
1490.0000 -220.25928 -215.20607 5.05320 1.99890 -214.75463 463.15211
|
|
1495.0000 -219.78503 -212.88907 6.89596 2.00881 -214.56154 473.97564
|
|
1500.0000 -218.00803 -211.51733 6.49070 2.09325 -212.91635 541.03051
|
|
MELTING PROCESS: loop number 7 T-loop= 507.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 507.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.54585 -2.50301 -0.30055
|
|
force_rgl> df(natom) 0.45280 1.88660 1.85120
|
|
1505.0000 -218.77781 -213.14842 5.62940 2.11946 -212.40571 550.05060
|
|
1510.0000 -219.88141 -213.27145 6.60995 2.07128 -213.34426 509.08062
|
|
1515.0000 -219.27162 -214.72907 4.54254 2.05969 -213.57008 502.72598
|
|
1520.0000 -219.02081 -212.74716 6.27364 2.03851 -213.98279 495.07129
|
|
1525.0000 -219.18732 -213.94948 5.23784 2.08576 -213.06216 531.67162
|
|
1530.0000 -219.02269 -213.23497 5.78772 2.08667 -213.04445 533.37856
|
|
1535.0000 -218.92968 -213.07026 5.85941 2.08815 -213.01562 536.89078
|
|
1540.0000 -218.20379 -213.37867 4.82513 2.07451 -213.28135 531.52765
|
|
1545.0000 -218.84897 -213.75553 5.09344 2.05288 -213.70281 503.88600
|
|
1550.0000 -219.02911 -213.45840 5.57071 2.05099 -213.73970 505.05375
|
|
1555.0000 -219.99985 -214.44744 5.55241 2.00830 -214.57149 472.49072
|
|
1560.0000 -219.69897 -214.43258 5.26639 2.01910 -214.36107 476.65907
|
|
1565.0000 -218.93543 -213.45889 5.47654 2.04365 -213.88259 485.07029
|
|
1570.0000 -219.77851 -214.25705 5.52146 2.03311 -214.08796 484.81157
|
|
1575.0000 -219.33646 -213.22098 6.11547 2.02601 -214.22631 480.53851
|
|
1580.0000 -219.91144 -214.39498 5.51646 2.02676 -214.21166 488.76416
|
|
1585.0000 -219.22159 -213.88818 5.33341 2.01006 -214.53718 476.90402
|
|
1590.0000 -219.41747 -214.08038 5.33709 2.05879 -213.58763 511.93622
|
|
1595.0000 -219.55904 -214.52236 5.03668 2.03028 -214.14323 486.68691
|
|
1600.0000 -219.17401 -213.81725 5.35677 2.04283 -213.89870 492.78652
|
|
1605.0000 -219.36159 -213.98374 5.37785 2.02250 -214.29473 476.91011
|
|
1610.0000 -219.64942 -214.01165 5.63777 2.02405 -214.26459 483.18990
|
|
1615.0000 -218.98566 -213.31100 5.67466 2.04417 -213.87258 497.46896
|
|
1620.0000 -219.82476 -215.07571 4.74906 2.02477 -214.25042 478.57294
|
|
1625.0000 -219.65661 -213.52312 6.13349 2.04266 -213.90192 501.72633
|
|
1630.0000 -219.67914 -213.30016 6.37897 2.05528 -213.65616 513.55821
|
|
1635.0000 -219.44502 -214.09104 5.35399 2.04393 -213.87725 500.28002
|
|
1640.0000 -220.31405 -215.46238 4.85166 1.99534 -214.82391 465.37627
|
|
1645.0000 -220.29552 -215.63700 4.65852 1.98691 -214.98824 451.39660
|
|
1650.0000 -218.88820 -213.45204 5.43617 2.01132 -214.51252 472.66626
|
|
1655.0000 -218.94656 -213.27021 5.67636 2.06305 -213.50469 511.89377
|
|
1660.0000 -219.15267 -212.97326 6.17941 2.08599 -213.05778 540.62812
|
|
1665.0000 -218.56378 -212.84093 5.72285 2.10469 -212.69347 549.98317
|
|
1670.0000 -220.11667 -214.41659 5.70008 2.05245 -213.71117 503.96988
|
|
1675.0000 -218.88401 -213.84138 5.04263 2.04143 -213.92583 498.35645
|
|
1680.0000 -219.65862 -213.93454 5.72408 2.04017 -213.95051 485.77001
|
|
1685.0000 -219.55949 -213.33970 6.21980 2.06330 -213.49989 513.73627
|
|
1690.0000 -218.71561 -211.97708 6.73853 2.11678 -212.45781 552.98232
|
|
1695.0000 -218.50286 -212.17754 6.32532 2.12320 -212.33285 550.97612
|
|
1700.0000 -220.06960 -214.15614 5.91347 2.06078 -213.54885 512.49011
|
|
1705.0000 -219.10381 -212.90090 6.20291 2.07110 -213.34782 520.53919
|
|
1710.0000 -218.63782 -212.47854 6.15928 2.10542 -212.67913 550.12435
|
|
1715.0000 -219.39251 -214.58813 4.80438 2.06299 -213.50584 514.10773
|
|
1720.0000 -219.07844 -213.29625 5.78219 2.03770 -213.99855 495.82533
|
|
1725.0000 -219.61186 -214.41699 5.19487 2.04507 -213.85506 493.87687
|
|
1730.0000 -219.38801 -214.65042 4.73758 1.99896 -214.75332 468.87072
|
|
1735.0000 -219.88173 -214.02626 5.85547 2.00996 -214.53902 475.30136
|
|
1740.0000 -219.19017 -214.14448 5.04569 2.02523 -214.24161 478.67809
|
|
1745.0000 -219.03479 -213.17353 5.86126 2.04365 -213.88268 484.39466
|
|
1750.0000 -219.32723 -213.88632 5.44091 2.06895 -213.38975 502.90083
|
|
MELTING PROCESS: loop number 8 T-loop= 532.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 532.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -7.59356 -2.38585 -0.99913
|
|
force_rgl> df(natom) 0.25264 2.13996 0.04041
|
|
1755.0000 -219.76531 -214.90283 4.86248 2.03833 -213.98641 500.35637
|
|
1760.0000 -218.97185 -213.48910 5.48275 2.05842 -213.59492 502.65316
|
|
1765.0000 -219.17209 -212.84901 6.32308 2.11534 -212.48586 549.19188
|
|
1770.0000 -219.53541 -214.17935 5.35605 2.04634 -213.83029 507.90793
|
|
1775.0000 -219.40588 -212.64039 6.76549 2.05337 -213.69329 508.51404
|
|
1780.0000 -218.54343 -212.28574 6.25769 2.10830 -212.62303 554.56507
|
|
1785.0000 -219.49214 -214.13267 5.35947 2.10306 -212.72516 531.29472
|
|
1790.0000 -218.85204 -213.41998 5.43206 2.03854 -213.98217 502.40282
|
|
1795.0000 -219.38175 -213.18879 6.19296 2.09078 -212.96442 539.15028
|
|
1800.0000 -218.29086 -213.11788 5.17298 2.14062 -211.99328 566.39177
|
|
1805.0000 -218.00306 -212.51495 5.48811 2.10461 -212.69502 531.04019
|
|
1810.0000 -218.86563 -212.34380 6.52183 2.13573 -212.08867 537.91644
|
|
1815.0000 -218.50785 -212.70159 5.80627 2.10630 -212.66205 508.25761
|
|
1820.0000 -218.91085 -213.04753 5.86332 2.09056 -212.96869 499.07391
|
|
1825.0000 -218.24926 -212.24013 6.00913 2.11199 -212.55118 535.17108
|
|
1830.0000 -217.07342 -210.90725 6.16617 2.15193 -211.77296 550.72010
|
|
1835.0000 -216.91108 -210.51446 6.39662 2.20014 -210.83369 576.30279
|
|
1840.0000 -217.80887 -211.43965 6.36922 2.18512 -211.12633 573.20327
|
|
1845.0000 -218.22150 -211.83231 6.38919 2.14387 -211.93000 556.25251
|
|
1850.0000 -217.82605 -212.30730 5.51875 2.12116 -212.37245 536.60581
|
|
1855.0000 -218.07055 -211.51015 6.56041 2.12843 -212.23084 533.36270
|
|
1860.0000 -218.53203 -213.04953 5.48250 2.13130 -212.17486 538.95742
|
|
1865.0000 -218.46788 -212.46038 6.00750 2.10835 -212.62205 526.43462
|
|
1870.0000 -218.48913 -212.68118 5.80796 2.08127 -213.14972 492.25264
|
|
1875.0000 -217.91652 -211.68457 6.23195 2.15243 -211.76333 552.95754
|
|
1880.0000 -217.25274 -211.01614 6.23660 2.15403 -211.73218 531.13635
|
|
1885.0000 -216.52729 -210.96928 5.55800 2.19858 -210.86416 562.86889
|
|
1890.0000 -217.67169 -211.74882 5.92288 2.16278 -211.56168 544.27705
|
|
1895.0000 -217.82568 -212.02534 5.80033 2.15887 -211.63776 552.60268
|
|
1900.0000 -218.72916 -212.50271 6.22645 2.12634 -212.27155 540.78430
|
|
1905.0000 -218.76024 -213.00165 5.75859 2.11795 -212.43496 540.89338
|
|
1910.0000 -218.32578 -212.78550 5.54028 2.11506 -212.49145 535.77183
|
|
1915.0000 -218.78958 -213.47615 5.31343 2.10997 -212.59059 537.96975
|
|
1920.0000 -218.82584 -212.61973 6.20611 2.07786 -213.21607 495.48784
|
|
1925.0000 -218.27992 -212.69665 5.58326 2.09748 -212.83390 513.81235
|
|
1930.0000 -218.74553 -213.38383 5.36169 2.07411 -213.28917 496.52283
|
|
1935.0000 -217.21524 -211.27023 5.94502 2.14725 -211.86413 549.36637
|
|
1940.0000 -216.57737 -210.93985 5.63752 2.18274 -211.17265 581.30727
|
|
1945.0000 -217.20603 -210.79326 6.41277 2.20118 -210.81337 575.29694
|
|
1950.0000 -217.21975 -211.25378 5.96598 2.21393 -210.56499 570.92813
|
|
1955.0000 -217.45674 -211.63103 5.82571 2.14180 -211.97029 515.22572
|
|
1960.0000 -217.65576 -212.61329 5.04248 2.16881 -211.44413 528.44703
|
|
1965.0000 -218.40482 -212.28786 6.11696 2.07707 -213.23163 495.21654
|
|
1970.0000 -217.81133 -211.90336 5.90798 2.13035 -212.19340 548.40285
|
|
1975.0000 -217.62003 -211.28492 6.33510 2.14672 -211.87443 543.91029
|
|
1980.0000 -218.09767 -212.15596 5.94172 2.15154 -211.78057 565.04537
|
|
1985.0000 -218.17210 -212.77561 5.39650 2.11077 -212.57503 529.66086
|
|
1990.0000 -217.90730 -212.01265 5.89466 2.12952 -212.20964 541.62184
|
|
1995.0000 -216.77038 -209.87111 6.89927 2.18962 -211.03871 572.52727
|
|
2000.0000 -217.48386 -211.41524 6.06862 2.22296 -210.38908 586.78005
|
|
MELTING PROCESS: loop number 9 T-loop= 557.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 557.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.79500 1.01754 1.34394
|
|
force_rgl> df(natom) -0.96732 0.18288 0.05116
|
|
2005.0000 -217.73357 -212.27223 5.46134 2.13779 -212.04850 517.34765
|
|
2010.0000 -217.68468 -211.72374 5.96094 2.14831 -211.84362 527.95749
|
|
2015.0000 -217.28862 -210.98505 6.30357 2.16271 -211.56296 541.99776
|
|
2020.0000 -217.88057 -211.65937 6.22120 2.17413 -211.34054 551.01511
|
|
2025.0000 -216.25865 -210.93080 5.32786 2.19555 -210.92313 536.35075
|
|
2030.0000 -216.22273 -210.67618 5.54654 2.19689 -210.89694 526.43531
|
|
2035.0000 -216.50008 -210.63595 5.86413 2.20986 -210.64438 545.70261
|
|
2040.0000 -216.83376 -210.73657 6.09719 2.20645 -210.71068 549.90144
|
|
2045.0000 -217.58939 -211.15512 6.43427 2.21437 -210.55638 578.43090
|
|
2050.0000 -217.10284 -211.47578 5.62707 2.17767 -211.27149 531.06213
|
|
2055.0000 -216.97929 -210.14296 6.83634 2.18159 -211.19515 523.89684
|
|
2060.0000 -215.75784 -209.77375 5.98409 2.23940 -210.06880 554.77554
|
|
2065.0000 -215.95783 -208.80548 7.15235 2.25312 -209.80143 572.31765
|
|
2070.0000 -214.81353 -208.65125 6.16228 2.32892 -208.32461 621.88203
|
|
2075.0000 -215.12413 -209.39459 5.72955 2.30121 -208.86448 572.01721
|
|
2080.0000 -215.55227 -209.61905 5.93322 2.25587 -209.74793 567.10890
|
|
2085.0000 -215.38435 -209.28541 6.09894 2.24380 -209.98311 580.29005
|
|
2090.0000 -216.67309 -210.68309 5.99000 2.22890 -210.27330 559.49772
|
|
2095.0000 -218.07154 -212.16130 5.91024 2.19938 -210.84848 555.32189
|
|
2100.0000 -216.66089 -211.42366 5.23722 2.12871 -212.22540 532.39344
|
|
2105.0000 -216.10859 -210.91356 5.19503 2.19099 -211.01195 549.95715
|
|
2110.0000 -217.01649 -211.19629 5.82021 2.16929 -211.43485 519.57357
|
|
2115.0000 -216.00956 -209.96756 6.04199 2.22138 -210.41989 571.29040
|
|
2120.0000 -216.59224 -210.69469 5.89755 2.24171 -210.02370 557.76285
|
|
2125.0000 -217.06466 -210.67209 6.39257 2.20615 -210.71669 541.80042
|
|
2130.0000 -216.56520 -211.02135 5.54385 2.19996 -210.83721 536.38950
|
|
2135.0000 -218.22683 -212.31595 5.91089 2.18046 -211.21704 527.15853
|
|
2140.0000 -216.88735 -210.86662 6.02073 2.15679 -211.67822 510.24757
|
|
2145.0000 -216.40547 -210.45119 5.95428 2.20349 -210.76843 551.76981
|
|
2150.0000 -216.28243 -210.03232 6.25012 2.23754 -210.10504 567.53521
|
|
2155.0000 -216.71320 -209.86205 6.85114 2.22295 -210.38930 573.53395
|
|
2160.0000 -216.36553 -209.82872 6.53680 2.22762 -210.29829 560.06673
|
|
2165.0000 -217.33265 -210.52219 6.81046 2.24849 -209.89172 600.09795
|
|
2170.0000 -216.77976 -210.38802 6.39174 2.19625 -210.90958 566.84529
|
|
2175.0000 -217.04733 -210.62868 6.41865 2.22073 -210.43260 549.20634
|
|
2180.0000 -216.04108 -210.59420 5.44687 2.22154 -210.41684 549.18327
|
|
2185.0000 -215.66580 -210.73140 4.93440 2.23103 -210.23180 556.45063
|
|
2190.0000 -215.92468 -210.17232 5.75236 2.23556 -210.14362 573.49655
|
|
2195.0000 -216.59045 -210.47184 6.11861 2.22783 -210.29430 558.01981
|
|
2200.0000 -215.64126 -209.41645 6.22482 2.25382 -209.78788 588.50947
|
|
2205.0000 -215.21536 -208.87755 6.33782 2.32336 -208.43294 628.44191
|
|
2210.0000 -216.59982 -210.09768 6.50214 2.23062 -210.23994 548.41677
|
|
2215.0000 -216.49884 -209.72458 6.77426 2.24896 -209.88251 566.96994
|
|
2220.0000 -216.36179 -210.20406 6.15773 2.23188 -210.21526 565.94627
|
|
2225.0000 -215.79649 -209.00872 6.78777 2.27006 -209.47144 577.45399
|
|
2230.0000 -216.29253 -210.72424 5.56829 2.25525 -209.75996 613.07909
|
|
2235.0000 -216.43096 -209.82561 6.60534 2.20931 -210.65506 575.29099
|
|
2240.0000 -217.40151 -210.12630 7.27521 2.25257 -209.81210 591.77051
|
|
2245.0000 -216.12007 -209.73723 6.38284 2.24982 -209.86579 606.38184
|
|
2250.0000 -217.73529 -211.80686 5.92843 2.18584 -211.11239 579.63149
|
|
MELTING PROCESS: loop number 10 T-loop= 582.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 582.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.01989 2.45195 -2.28418
|
|
force_rgl> df(natom) 1.67071 3.58629 1.43581
|
|
2255.0000 -217.45201 -210.85514 6.59687 2.17316 -211.35935 555.97743
|
|
2260.0000 -217.36980 -209.88957 7.48023 2.20963 -210.64876 561.20885
|
|
2265.0000 -216.07143 -210.23996 5.83147 2.23865 -210.08344 601.66256
|
|
2270.0000 -217.25278 -211.25374 5.99904 2.22252 -210.39762 588.22266
|
|
2275.0000 -217.51248 -210.96550 6.54699 2.16868 -211.44675 542.03623
|
|
2280.0000 -216.71793 -210.60321 6.11472 2.19381 -210.95711 546.12839
|
|
2285.0000 -216.26448 -210.93196 5.33252 2.20504 -210.73818 547.57573
|
|
2290.0000 -217.23757 -211.45178 5.78579 2.18887 -211.05328 521.34078
|
|
2295.0000 -217.44332 -211.65968 5.78363 2.16195 -211.57773 499.07224
|
|
2300.0000 -217.16160 -210.66821 6.49339 2.19294 -210.97390 532.43477
|
|
2305.0000 -216.51630 -209.86578 6.65053 2.22317 -210.38491 565.97522
|
|
2310.0000 -215.32999 -208.49918 6.83081 2.27697 -209.33688 608.24852
|
|
2315.0000 -217.47562 -210.58743 6.88819 2.27088 -209.45549 610.92796
|
|
2320.0000 -216.53078 -210.99204 5.53874 2.20520 -210.73518 556.90365
|
|
2325.0000 -215.36603 -210.29468 5.07135 2.20218 -210.79401 549.09628
|
|
2330.0000 -216.37896 -210.94775 5.43122 2.20621 -210.71549 539.70468
|
|
2335.0000 -215.07025 -209.70825 5.36200 2.22804 -210.29002 571.93334
|
|
2340.0000 -216.24916 -210.62102 5.62815 2.26859 -209.49998 602.00421
|
|
2345.0000 -215.68628 -209.50249 6.18379 2.22820 -210.28701 569.74764
|
|
2350.0000 -215.13257 -209.00711 6.12546 2.26907 -209.49076 571.21003
|
|
2355.0000 -215.46015 -209.45211 6.00804 2.26525 -209.56515 575.51224
|
|
2360.0000 -216.77055 -210.38635 6.38420 2.26619 -209.54673 575.64462
|
|
2365.0000 -215.89811 -209.96501 5.93310 2.24136 -210.03061 556.49122
|
|
2370.0000 -215.67697 -210.42935 5.24762 2.23553 -210.14413 543.65781
|
|
2375.0000 -215.93287 -209.73288 6.19998 2.24704 -209.91997 545.81956
|
|
2380.0000 -217.19520 -209.63030 7.56490 2.26649 -209.54089 571.87030
|
|
2385.0000 -216.21685 -209.39895 6.81790 2.27213 -209.43105 583.30363
|
|
2390.0000 -216.81554 -211.20445 5.61109 2.24073 -210.04294 556.69051
|
|
2395.0000 -216.36669 -210.74874 5.61795 2.19437 -210.94606 518.28081
|
|
2400.0000 -216.39616 -209.90246 6.49370 2.23135 -210.22569 571.26956
|
|
2405.0000 -217.14171 -210.33455 6.80716 2.25289 -209.80598 581.77680
|
|
2410.0000 -216.57203 -209.57443 6.99760 2.25630 -209.73947 564.14094
|
|
2415.0000 -216.33512 -209.66714 6.66797 2.26790 -209.51358 598.36867
|
|
2420.0000 -216.25836 -209.36671 6.89165 2.23562 -210.14241 574.07831
|
|
2425.0000 -216.34625 -209.23364 7.11261 2.26489 -209.57220 612.12175
|
|
2430.0000 -215.61944 -209.80068 5.81876 2.27907 -209.29584 590.44293
|
|
2435.0000 -217.09721 -210.97646 6.12075 2.21828 -210.48020 548.68633
|
|
2440.0000 -216.99212 -210.73354 6.25858 2.21303 -210.58261 560.41989
|
|
2445.0000 -216.19437 -209.65498 6.53939 2.21903 -210.46568 557.48440
|
|
2450.0000 -215.59122 -209.77521 5.81601 2.25094 -209.84398 581.29363
|
|
2455.0000 -214.82980 -207.78612 7.04367 2.29165 -209.05077 592.07928
|
|
2460.0000 -215.57379 -207.89662 7.67718 2.36626 -207.59720 639.00490
|
|
2465.0000 -215.19705 -207.61646 7.58059 2.33428 -208.22013 628.27918
|
|
2470.0000 -216.58929 -210.25397 6.33533 2.31533 -208.58945 622.35488
|
|
2475.0000 -216.17682 -210.54445 5.63237 2.19553 -210.92347 541.69449
|
|
2480.0000 -216.77603 -209.45454 7.32149 2.21568 -210.53098 564.08920
|
|
2485.0000 -216.06110 -209.36924 6.69186 2.23121 -210.22836 557.43262
|
|
2490.0000 -215.72903 -209.73224 5.99679 2.25823 -209.70199 568.38524
|
|
2495.0000 -216.97696 -209.96170 7.01526 2.26402 -209.58914 570.79064
|
|
2500.0000 -215.93309 -209.16435 6.76873 2.24397 -209.97979 558.07529
|
|
MELTING PROCESS: loop number 11 T-loop= 607.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 607.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.69407 -0.16601 1.87522
|
|
force_rgl> df(natom) 2.20073 -0.39203 -0.49782
|
|
2505.0000 -215.35153 -208.59175 6.75979 2.29041 -209.07497 586.65685
|
|
2510.0000 -215.86544 -209.45221 6.41323 2.29377 -209.00949 613.21334
|
|
2515.0000 -216.32787 -209.90570 6.42217 2.25735 -209.71907 574.22090
|
|
2520.0000 -216.31134 -208.49702 7.81433 2.23162 -210.22036 566.28348
|
|
2525.0000 -216.27981 -208.66190 7.61790 2.29406 -209.00378 634.83385
|
|
2530.0000 -215.18044 -208.93635 6.24409 2.30991 -208.69501 619.64981
|
|
2535.0000 -217.19160 -209.83862 7.35298 2.27369 -209.40070 603.39955
|
|
2540.0000 -215.61951 -209.04422 6.57529 2.28540 -209.17262 606.70612
|
|
2545.0000 -215.91147 -209.90284 6.00863 2.25243 -209.81489 585.36359
|
|
2550.0000 -214.95825 -209.60674 5.35151 2.28499 -209.18048 594.62958
|
|
2555.0000 -215.42643 -209.26860 6.15783 2.29443 -208.99657 597.52316
|
|
2560.0000 -216.81831 -210.78261 6.03570 2.24686 -209.92337 587.36558
|
|
2565.0000 -217.24931 -210.16567 7.08365 2.22358 -210.37698 570.06366
|
|
2570.0000 -216.03640 -209.06091 6.97550 2.25484 -209.76805 608.74212
|
|
2575.0000 -215.53009 -208.86748 6.66261 2.30267 -208.83607 652.03722
|
|
2580.0000 -216.97914 -209.79786 7.18129 2.28136 -209.25126 619.46559
|
|
2585.0000 -217.19413 -211.17724 6.01690 2.21737 -210.49807 570.51707
|
|
2590.0000 -214.42154 -208.97292 5.44861 2.26949 -209.48259 581.25303
|
|
2595.0000 -214.83238 -207.60575 7.22663 2.30195 -208.85016 592.97075
|
|
2600.0000 -214.47489 -208.75628 5.71861 2.32929 -208.31733 629.90306
|
|
2605.0000 -215.66488 -209.07598 6.58889 2.26470 -209.57592 572.25342
|
|
2610.0000 -215.88124 -208.79997 7.08127 2.31271 -208.64047 609.29396
|
|
2615.0000 -215.43201 -208.99075 6.44126 2.28386 -209.20246 586.70319
|
|
2620.0000 -215.47264 -209.58061 5.89203 2.28508 -209.17879 594.23440
|
|
2625.0000 -214.93007 -207.56313 7.36694 2.32633 -208.37513 609.49115
|
|
2630.0000 -214.10217 -208.23631 5.86586 2.36064 -207.70665 639.96150
|
|
2635.0000 -215.33128 -208.01724 7.31403 2.32885 -208.32595 623.76524
|
|
2640.0000 -215.35309 -208.30150 7.05159 2.34999 -207.91409 622.75785
|
|
2645.0000 -216.27053 -208.91809 7.35244 2.33795 -208.14870 615.49528
|
|
2650.0000 -215.10676 -208.18992 6.91685 2.32323 -208.43554 618.56243
|
|
2655.0000 -214.82738 -208.36395 6.46343 2.35802 -207.75775 643.80805
|
|
2660.0000 -215.54265 -208.39778 7.14487 2.32841 -208.33453 621.02265
|
|
2665.0000 -215.24190 -208.69031 6.55159 2.30656 -208.76037 629.17097
|
|
2670.0000 -216.83488 -210.11601 6.71886 2.26047 -209.65831 594.13898
|
|
2675.0000 -217.20323 -211.16438 6.03884 2.20175 -210.80243 551.94912
|
|
2680.0000 -215.61057 -207.95617 7.65440 2.25264 -209.81086 572.88030
|
|
2685.0000 -215.25395 -207.02914 8.22481 2.36198 -207.68060 678.45471
|
|
2690.0000 -214.41530 -206.64914 7.76616 2.38029 -207.32385 660.96818
|
|
2695.0000 -216.10586 -208.98318 7.12268 2.34964 -207.92087 620.68915
|
|
2700.0000 -216.21793 -209.28869 6.92924 2.30689 -208.75380 614.68528
|
|
2705.0000 -217.26819 -210.88813 6.38005 2.24345 -209.98980 593.86950
|
|
2710.0000 -216.16271 -210.46478 5.69792 2.22349 -210.37882 576.76250
|
|
2715.0000 -216.22624 -210.04262 6.18362 2.24918 -209.87826 597.86430
|
|
2720.0000 -214.16235 -208.11184 6.05051 2.25458 -209.77293 599.54601
|
|
2725.0000 -215.61258 -208.90170 6.71087 2.33741 -208.15928 640.75905
|
|
2730.0000 -217.28394 -209.59661 7.68733 2.32799 -208.34267 627.71354
|
|
2735.0000 -216.81067 -209.98474 6.82593 2.25386 -209.78709 595.55486
|
|
2740.0000 -216.32970 -210.03014 6.29956 2.23584 -210.13813 569.62632
|
|
2745.0000 -216.83954 -210.02105 6.81849 2.24007 -210.05569 572.84339
|
|
2750.0000 -214.92349 -208.60213 6.32136 2.26507 -209.56873 600.37021
|
|
MELTING PROCESS: loop number 12 T-loop= 632.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 632.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.75439 0.16717 -1.51669
|
|
force_rgl> df(natom) -0.27679 3.38661 -3.68850
|
|
2755.0000 -215.84182 -209.10929 6.73252 2.28554 -209.16981 604.29221
|
|
2760.0000 -216.09737 -210.69205 5.40533 2.23097 -210.23313 554.54864
|
|
2765.0000 -216.77962 -209.23009 7.54953 2.25542 -209.75659 577.59853
|
|
2770.0000 -215.92018 -209.96577 5.95441 2.26172 -209.63389 586.73827
|
|
2775.0000 -215.14182 -208.69712 6.44470 2.28549 -209.17087 627.62369
|
|
2780.0000 -216.47245 -210.14791 6.32454 2.25685 -209.72873 597.28122
|
|
2785.0000 -215.55067 -209.02992 6.52075 2.26622 -209.54631 608.50072
|
|
2790.0000 -215.24058 -207.50889 7.73168 2.34134 -208.08274 665.18418
|
|
2795.0000 -215.75603 -208.32256 7.43347 2.34223 -208.06536 644.25705
|
|
2800.0000 -215.41343 -209.17316 6.24026 2.30456 -208.79933 599.05160
|
|
2805.0000 -216.22350 -209.00623 7.21728 2.31683 -208.56025 612.39019
|
|
2810.0000 -215.36481 -207.86489 7.49992 2.33274 -208.25021 619.00067
|
|
2815.0000 -214.94662 -207.38651 7.56011 2.35293 -207.85675 639.36750
|
|
2820.0000 -215.92157 -209.43689 6.48469 2.32411 -208.41834 604.43467
|
|
2825.0000 -213.62526 -207.19816 6.42709 2.32741 -208.35397 607.73776
|
|
2830.0000 -213.11642 -205.50104 7.61538 2.41554 -206.63701 658.41718
|
|
2835.0000 -214.02741 -207.37984 6.64757 2.45967 -205.77718 711.16641
|
|
2840.0000 -214.82955 -207.50095 7.32860 2.39322 -207.07188 658.42924
|
|
2845.0000 -213.52095 -206.40425 7.11670 2.39915 -206.95623 633.75114
|
|
2850.0000 -214.80012 -207.82175 6.97837 2.37341 -207.45781 612.88307
|
|
2855.0000 -216.03638 -209.10772 6.92866 2.30240 -208.84138 621.49118
|
|
2860.0000 -213.01521 -207.19295 5.82226 2.33907 -208.12694 620.52275
|
|
2865.0000 -213.81427 -206.75192 7.06235 2.39926 -206.95421 655.14448
|
|
2870.0000 -213.79687 -207.21769 6.57919 2.40825 -206.77902 655.61873
|
|
2875.0000 -214.07940 -206.48601 7.59339 2.40051 -206.92985 646.47457
|
|
2880.0000 -215.46740 -208.21494 7.25246 2.39928 -206.95377 678.14388
|
|
2885.0000 -215.75020 -208.11235 7.63785 2.32894 -208.32431 647.04009
|
|
2890.0000 -214.91070 -208.31454 6.59616 2.31222 -208.64998 635.00130
|
|
2895.0000 -214.82554 -207.75782 7.06772 2.30526 -208.78560 631.06609
|
|
2900.0000 -215.50414 -207.93128 7.57287 2.33184 -208.26781 630.18169
|
|
2905.0000 -215.53757 -207.96696 7.57061 2.34558 -207.99997 658.61346
|
|
2910.0000 -215.55808 -206.95499 8.60309 2.36217 -207.67679 663.45568
|
|
2915.0000 -213.71690 -206.15777 7.55913 2.43774 -206.20450 686.29903
|
|
2920.0000 -213.82182 -206.35267 7.46915 2.43717 -206.21562 674.56034
|
|
2925.0000 -213.88445 -206.98640 6.89805 2.42336 -206.48470 669.67194
|
|
2930.0000 -215.30570 -208.77742 6.52828 2.34173 -208.07499 646.47531
|
|
2935.0000 -216.13055 -210.06813 6.06242 2.32204 -208.45864 629.30593
|
|
2940.0000 -215.89362 -208.84334 7.05028 2.24443 -209.97077 573.50909
|
|
2945.0000 -214.80113 -208.68610 6.11503 2.31818 -208.53388 610.15519
|
|
2950.0000 -215.47086 -208.45961 7.01125 2.32807 -208.34116 622.35635
|
|
2955.0000 -214.51014 -207.50082 7.00933 2.33298 -208.24551 617.36747
|
|
2960.0000 -214.98217 -208.02387 6.95830 2.35639 -207.78942 619.71856
|
|
2965.0000 -213.17076 -206.29025 6.88050 2.36577 -207.60668 621.75042
|
|
2970.0000 -214.72772 -207.11145 7.61627 2.42462 -206.46005 676.20153
|
|
2975.0000 -214.57357 -207.74145 6.83212 2.36656 -207.59134 640.41962
|
|
2980.0000 -214.43702 -206.82305 7.61397 2.37187 -207.48774 627.34131
|
|
2985.0000 -216.10300 -208.46024 7.64276 2.36691 -207.58439 652.37047
|
|
2990.0000 -214.89505 -208.57258 6.32247 2.33446 -208.21678 632.63763
|
|
2995.0000 -213.61209 -206.68875 6.92334 2.36801 -207.56305 642.08743
|
|
3000.0000 -214.39938 -207.27088 7.12850 2.40016 -206.93654 670.02174
|
|
MELTING PROCESS: loop number 13 T-loop= 657.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 657.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.71761 2.37453 0.82003
|
|
force_rgl> df(natom) 1.49612 -0.09562 -5.40732
|
|
3005.0000 -214.69954 -207.62735 7.07219 2.38422 -207.24721 663.72064
|
|
3010.0000 -215.35588 -207.66431 7.69157 2.35368 -207.84228 638.37718
|
|
3015.0000 -214.50482 -207.19710 7.30772 2.36847 -207.55401 640.72661
|
|
3020.0000 -215.19276 -207.68149 7.51127 2.37104 -207.50399 647.38573
|
|
3025.0000 -214.62553 -206.93591 7.68963 2.39336 -207.06904 647.24415
|
|
3030.0000 -215.39848 -207.18496 8.21352 2.38564 -207.21946 659.41965
|
|
3035.0000 -214.03908 -207.23046 6.80861 2.39879 -206.96331 661.16528
|
|
3040.0000 -215.07553 -208.41481 6.66072 2.35068 -207.90061 631.12690
|
|
3045.0000 -215.12934 -208.21067 6.91867 2.29522 -208.98119 602.05204
|
|
3050.0000 -215.04785 -207.61126 7.43659 2.34115 -208.08641 617.03508
|
|
3055.0000 -214.87400 -207.76070 7.11330 2.37130 -207.49892 666.47433
|
|
3060.0000 -214.95845 -208.17727 6.78118 2.32657 -208.37048 622.43739
|
|
3065.0000 -215.50168 -209.17427 6.32741 2.31606 -208.57528 601.08016
|
|
3070.0000 -215.44252 -208.99404 6.44848 2.28339 -209.21175 590.13556
|
|
3075.0000 -215.02616 -207.59958 7.42658 2.30961 -208.70079 611.69107
|
|
3080.0000 -215.20657 -207.71880 7.48778 2.34863 -207.94062 620.81655
|
|
3085.0000 -213.86486 -206.52606 7.33880 2.40564 -206.82984 652.69869
|
|
3090.0000 -213.70214 -205.91241 7.78973 2.45254 -205.91612 697.83428
|
|
3095.0000 -213.24583 -205.22666 8.01917 2.48209 -205.34037 731.65131
|
|
3100.0000 -214.71215 -206.32983 8.38232 2.47281 -205.52122 713.83354
|
|
3105.0000 -213.83642 -207.62520 6.21122 2.41552 -206.63732 695.14931
|
|
3110.0000 -214.82137 -207.34241 7.47896 2.38127 -207.30474 649.00026
|
|
3115.0000 -213.98110 -206.98629 6.99482 2.38615 -207.20964 658.27489
|
|
3120.0000 -214.31948 -207.24272 7.07676 2.40174 -206.90577 677.78882
|
|
3125.0000 -214.51488 -207.09501 7.41987 2.39079 -207.11915 661.11812
|
|
3130.0000 -213.09294 -206.08036 7.01258 2.40145 -206.91142 656.35280
|
|
3135.0000 -214.62368 -206.86642 7.75726 2.43102 -206.33537 680.64113
|
|
3140.0000 -213.78735 -206.60298 7.18437 2.40284 -206.88443 647.22658
|
|
3145.0000 -213.46467 -206.73753 6.72714 2.42767 -206.40063 685.16891
|
|
3150.0000 -214.55838 -206.19230 8.36608 2.45412 -205.88525 688.86337
|
|
3155.0000 -213.45578 -206.76425 6.69152 2.42284 -206.49474 664.23331
|
|
3160.0000 -213.79080 -208.18139 5.60941 2.41723 -206.60404 658.27209
|
|
3165.0000 -214.45464 -207.87894 6.57569 2.34647 -207.98274 625.47939
|
|
3170.0000 -213.76051 -206.35655 7.40395 2.40596 -206.82360 684.75922
|
|
3175.0000 -214.44929 -206.12751 8.32178 2.44836 -205.99762 678.49543
|
|
3180.0000 -214.41683 -206.61131 7.80552 2.40818 -206.78030 662.61974
|
|
3185.0000 -214.49066 -206.54511 7.94555 2.41273 -206.69169 677.29033
|
|
3190.0000 -215.76469 -207.65726 8.10743 2.39296 -207.07696 681.54342
|
|
3195.0000 -215.14311 -208.03617 7.10694 2.31395 -208.61639 634.11686
|
|
3200.0000 -214.98831 -207.71514 7.27317 2.40443 -206.85343 690.44227
|
|
3205.0000 -216.26126 -208.41270 7.84856 2.34842 -207.94474 630.62545
|
|
3210.0000 -215.27674 -208.41261 6.86413 2.31731 -208.55075 609.81867
|
|
3215.0000 -215.03136 -208.07233 6.95903 2.32113 -208.47646 610.83651
|
|
3220.0000 -214.28196 -206.03431 8.24765 2.42926 -206.36963 695.24220
|
|
3225.0000 -215.35352 -207.03177 8.32175 2.42284 -206.49473 689.98190
|
|
3230.0000 -214.41608 -206.88479 7.53129 2.42464 -206.45966 679.31912
|
|
3235.0000 -213.78306 -206.12272 7.66034 2.43332 -206.29048 680.79712
|
|
3240.0000 -213.69523 -205.95728 7.73795 2.45886 -205.79289 687.13382
|
|
3245.0000 -213.38122 -205.98778 7.39344 2.43364 -206.28432 667.53020
|
|
3250.0000 -214.28038 -207.68804 6.59234 2.40551 -206.83229 643.67735
|
|
MELTING PROCESS: loop number 14 T-loop= 682.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 682.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.26279 -3.57074 -4.20784
|
|
force_rgl> df(natom) -2.46621 0.16407 0.53981
|
|
3255.0000 -214.31035 -206.67223 7.63811 2.36048 -207.70974 630.07953
|
|
3260.0000 -213.42024 -205.33465 8.08559 2.43561 -206.24598 681.75170
|
|
3265.0000 -213.02200 -205.34871 7.67329 2.47530 -205.47267 731.55458
|
|
3270.0000 -213.40114 -205.06357 8.33757 2.47742 -205.43134 718.34728
|
|
3275.0000 -213.20957 -206.40489 6.80469 2.45474 -205.87315 684.96415
|
|
3280.0000 -212.72192 -205.07317 7.64875 2.44539 -206.05547 698.46769
|
|
3285.0000 -214.53567 -206.35329 8.18238 2.43170 -206.32209 690.79378
|
|
3290.0000 -213.39185 -206.59467 6.79718 2.41578 -206.63233 677.45267
|
|
3295.0000 -214.57197 -205.34930 9.22267 2.46846 -205.60592 701.14850
|
|
3300.0000 -213.59129 -207.75345 5.83784 2.42104 -206.52990 682.15168
|
|
3305.0000 -213.48039 -207.10390 6.37648 2.36438 -207.63381 637.38094
|
|
3310.0000 -213.64077 -205.41844 8.22234 2.43713 -206.21639 687.45009
|
|
3315.0000 -215.45465 -206.73870 8.71595 2.45233 -205.92018 702.21759
|
|
3320.0000 -214.49290 -206.32096 8.17194 2.40692 -206.80489 666.09543
|
|
3325.0000 -214.28223 -206.83972 7.44251 2.43300 -206.29675 688.25620
|
|
3330.0000 -214.33451 -207.19829 7.13622 2.39425 -207.05185 658.77204
|
|
3335.0000 -215.11556 -207.79135 7.32422 2.38585 -207.21548 650.30851
|
|
3340.0000 -213.98457 -206.51269 7.47188 2.38025 -207.32447 658.04699
|
|
3345.0000 -213.09697 -205.01347 8.08350 2.43401 -206.27718 682.93841
|
|
3350.0000 -212.74335 -204.63535 8.10801 2.53676 -204.27522 756.12805
|
|
3355.0000 -213.28832 -204.34601 8.94231 2.50517 -204.89071 711.58607
|
|
3360.0000 -212.87752 -206.17341 6.70411 2.51942 -204.61298 728.60096
|
|
3365.0000 -212.32722 -204.35159 7.97563 2.47493 -205.47981 730.09706
|
|
3370.0000 -213.61884 -205.67367 7.94517 2.50802 -204.83515 723.20893
|
|
3375.0000 -212.46126 -204.90275 7.55850 2.45790 -205.81172 696.09954
|
|
3380.0000 -212.08558 -205.17867 6.90692 2.47268 -205.52362 705.55272
|
|
3385.0000 -213.11500 -205.27527 7.83973 2.50661 -204.86262 716.65654
|
|
3390.0000 -213.62179 -206.12104 7.50075 2.45135 -205.93931 696.92545
|
|
3395.0000 -213.55275 -206.21588 7.33687 2.43326 -206.29165 690.07188
|
|
3400.0000 -213.72108 -206.33662 7.38446 2.46075 -205.75614 697.11429
|
|
3405.0000 -213.94529 -207.00085 6.94444 2.45514 -205.86544 705.29612
|
|
3410.0000 -212.88871 -206.21497 6.67374 2.42523 -206.44814 684.52367
|
|
3415.0000 -214.25616 -206.83603 7.42012 2.41578 -206.63227 677.08138
|
|
3420.0000 -214.79905 -206.47469 8.32437 2.42784 -206.39735 701.80107
|
|
3425.0000 -214.33906 -207.11825 7.22081 2.42645 -206.42440 680.39018
|
|
3430.0000 -214.21557 -206.73783 7.47774 2.39743 -206.98976 684.90066
|
|
3435.0000 -214.23334 -206.70665 7.52669 2.39648 -207.00839 699.80557
|
|
3440.0000 -214.61354 -205.82708 8.78647 2.40625 -206.81800 684.35104
|
|
3445.0000 -215.25195 -206.84701 8.40494 2.43505 -206.25678 689.56422
|
|
3450.0000 -214.87535 -206.71098 8.16438 2.40331 -206.87523 677.97254
|
|
3455.0000 -215.74547 -208.85116 6.89431 2.34512 -208.00908 650.56562
|
|
3460.0000 -213.86090 -207.26228 6.59861 2.36956 -207.53284 653.55099
|
|
3465.0000 -213.58316 -206.22154 7.36162 2.43089 -206.33781 695.74863
|
|
3470.0000 -212.94725 -205.72615 7.22110 2.44969 -205.97155 703.05338
|
|
3475.0000 -213.44467 -206.54072 6.90396 2.44132 -206.13475 690.45560
|
|
3480.0000 -211.58584 -203.50424 8.08160 2.48714 -205.24199 705.53552
|
|
3485.0000 -212.66071 -204.38240 8.27831 2.60029 -203.03733 802.90142
|
|
3490.0000 -213.57319 -205.24536 8.32783 2.48944 -205.19718 714.41590
|
|
3495.0000 -215.66242 -208.59148 7.07094 2.38701 -207.19276 667.36985
|
|
3500.0000 -213.95551 -206.64256 7.31295 2.37648 -207.39793 662.39960
|
|
MELTING PROCESS: loop number 15 T-loop= 707.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 707.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.35322 2.83481 0.22599
|
|
force_rgl> df(natom) -5.96493 6.50753 1.47381
|
|
3505.0000 -214.47679 -205.98376 8.49303 2.44352 -206.09175 687.35474
|
|
3510.0000 -212.30398 -204.31503 7.98895 2.49855 -205.01969 723.19300
|
|
3515.0000 -212.72035 -205.09841 7.62194 2.49221 -205.14319 720.29862
|
|
3520.0000 -212.05008 -203.68752 8.36255 2.51616 -204.67662 734.19145
|
|
3525.0000 -213.53575 -206.09979 7.43597 2.49793 -205.03167 712.56487
|
|
3530.0000 -215.02275 -207.04441 7.97834 2.43688 -206.22113 687.00608
|
|
3535.0000 -215.39012 -208.56386 6.82626 2.37750 -207.37805 647.17527
|
|
3540.0000 -214.60873 -208.14213 6.46660 2.34356 -208.03939 644.40606
|
|
3545.0000 -213.59491 -205.88635 7.70855 2.42229 -206.50544 709.52879
|
|
3550.0000 -212.21224 -204.38998 7.82226 2.46249 -205.72226 722.91468
|
|
3555.0000 -213.11268 -205.58784 7.52484 2.51334 -204.73155 739.25930
|
|
3560.0000 -214.59831 -206.53036 8.06794 2.47607 -205.45760 718.97718
|
|
3565.0000 -213.16707 -205.39728 7.76979 2.45503 -205.86759 685.92443
|
|
3570.0000 -214.49138 -205.03103 9.46034 2.48538 -205.27625 730.53791
|
|
3575.0000 -213.49603 -204.97186 8.52416 2.46396 -205.69359 703.39992
|
|
3580.0000 -214.25633 -206.59103 7.66530 2.43902 -206.17951 694.13758
|
|
3585.0000 -212.85415 -204.71727 8.13688 2.45192 -205.92812 702.72611
|
|
3590.0000 -211.58193 -203.83313 7.74881 2.52130 -204.57636 719.02226
|
|
3595.0000 -213.28305 -204.83393 8.44912 2.53507 -204.30817 740.55517
|
|
3600.0000 -212.32118 -203.89563 8.42555 2.54223 -204.16865 738.66838
|
|
3605.0000 -212.43749 -204.43835 7.99914 2.51494 -204.70032 738.01828
|
|
3610.0000 -214.31960 -206.35945 7.96015 2.45711 -205.82697 695.39781
|
|
3615.0000 -214.18255 -207.62278 6.55977 2.37573 -207.41256 645.28095
|
|
3620.0000 -212.00455 -204.50049 7.50405 2.43300 -206.29670 698.87378
|
|
3625.0000 -214.11889 -205.23844 8.88045 2.51879 -204.62535 745.89806
|
|
3630.0000 -214.16994 -206.53164 7.63830 2.46791 -205.61670 703.31218
|
|
3635.0000 -213.84793 -206.33854 7.50939 2.44631 -206.03747 678.41890
|
|
3640.0000 -213.64668 -206.70057 6.94612 2.42287 -206.49411 687.55282
|
|
3645.0000 -213.66180 -206.57516 7.08664 2.37547 -207.41759 630.89942
|
|
3650.0000 -214.64344 -206.95348 7.68996 2.40292 -206.88280 644.54748
|
|
3655.0000 -212.90773 -204.87703 8.03070 2.48635 -205.25736 727.75061
|
|
3660.0000 -212.22905 -205.16931 7.05973 2.48271 -205.32822 701.81479
|
|
3665.0000 -213.14983 -204.83098 8.31885 2.48817 -205.22182 698.55656
|
|
3670.0000 -212.85011 -204.54869 8.30142 2.54534 -204.10807 741.81296
|
|
3675.0000 -214.71666 -207.89577 6.82089 2.42174 -206.51614 691.07305
|
|
3680.0000 -213.52457 -206.99356 6.53102 2.37980 -207.33323 678.58204
|
|
3685.0000 -213.37707 -205.91170 7.46537 2.45109 -205.94427 703.29203
|
|
3690.0000 -211.91501 -204.89890 7.01611 2.52188 -204.56513 732.47981
|
|
3695.0000 -213.08794 -205.17200 7.91594 2.50808 -204.83390 719.70145
|
|
3700.0000 -214.87882 -206.57131 8.30752 2.46273 -205.71751 720.05122
|
|
3705.0000 -213.60270 -206.93720 6.66550 2.41682 -206.61206 686.69061
|
|
3710.0000 -215.82119 -207.97956 7.84163 2.37618 -207.40390 649.17616
|
|
3715.0000 -214.21486 -205.95539 8.25947 2.41774 -206.59409 670.41949
|
|
3720.0000 -213.04967 -205.48734 7.56234 2.45235 -205.91973 702.31278
|
|
3725.0000 -212.65019 -204.23616 8.41402 2.50691 -204.85675 721.23784
|
|
3730.0000 -212.52672 -203.99939 8.52733 2.52431 -204.51782 739.53757
|
|
3735.0000 -213.16838 -205.86244 7.30594 2.46274 -205.71728 691.03040
|
|
3740.0000 -214.68010 -206.42576 8.25435 2.46759 -205.62288 709.83650
|
|
3745.0000 -214.32388 -206.40845 7.91543 2.41191 -206.70767 691.45987
|
|
3750.0000 -212.82495 -204.86654 7.95841 2.48849 -205.21573 736.11418
|
|
MELTING PROCESS: loop number 16 T-loop= 732.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 732.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.88425 -3.05347 -0.72373
|
|
force_rgl> df(natom) -1.25947 -0.47853 -1.40776
|
|
3755.0000 -213.93835 -205.79158 8.14677 2.51062 -204.78451 714.23887
|
|
3760.0000 -214.16983 -206.15767 8.01217 2.44156 -206.12999 695.33591
|
|
3765.0000 -213.09339 -205.81960 7.27380 2.45469 -205.87417 678.24834
|
|
3770.0000 -213.29960 -205.01115 8.28845 2.45010 -205.96361 712.02867
|
|
3775.0000 -212.64806 -206.09533 6.55273 2.44607 -206.04208 692.56704
|
|
3780.0000 -211.98384 -203.63755 8.34629 2.49734 -205.04317 731.52271
|
|
3785.0000 -209.89076 -202.77144 7.11931 2.60406 -202.96391 779.58374
|
|
3790.0000 -211.19741 -204.03409 7.16333 2.56142 -203.79471 740.36162
|
|
3795.0000 -212.42760 -204.96164 7.46596 2.54401 -204.13402 744.60152
|
|
3800.0000 -213.08488 -206.07162 7.01326 2.48429 -205.29752 715.66612
|
|
3805.0000 -213.75974 -204.57063 9.18911 2.46658 -205.64254 689.17512
|
|
3810.0000 -213.18136 -206.13023 7.05114 2.47469 -205.48462 703.62908
|
|
3815.0000 -213.17204 -204.91511 8.25694 2.49437 -205.10106 741.61570
|
|
3820.0000 -212.14397 -204.32023 7.82374 2.50528 -204.88849 718.51636
|
|
3825.0000 -213.77963 -204.94040 8.83923 2.50495 -204.89492 734.18527
|
|
3830.0000 -213.22957 -205.30996 7.91961 2.47174 -205.54202 707.94168
|
|
3835.0000 -212.81353 -204.18132 8.63221 2.50933 -204.80971 726.60783
|
|
3840.0000 -212.88458 -204.15606 8.72853 2.52874 -204.43154 745.36711
|
|
3845.0000 -212.56970 -203.53967 9.03004 2.53845 -204.24222 769.56990
|
|
3850.0000 -213.62598 -205.58138 8.04460 2.51946 -204.61227 754.59048
|
|
3855.0000 -212.97501 -205.80671 7.16829 2.41931 -206.56342 688.43142
|
|
3860.0000 -213.72556 -207.53080 6.19476 2.41263 -206.69376 654.30530
|
|
3865.0000 -212.73666 -205.27049 7.46617 2.44976 -205.97018 673.57182
|
|
3870.0000 -213.72913 -206.59159 7.13754 2.44206 -206.12022 680.01836
|
|
3875.0000 -212.94807 -204.77767 8.17040 2.45146 -205.93707 697.68386
|
|
3880.0000 -211.65594 -202.72055 8.93539 2.55116 -203.99463 750.81813
|
|
3885.0000 -212.12940 -203.97073 8.15868 2.58827 -203.27167 801.01891
|
|
3890.0000 -213.42412 -204.94203 8.48209 2.50468 -204.90027 732.87616
|
|
3895.0000 -213.32036 -205.26225 8.05811 2.46287 -205.71488 698.37709
|
|
3900.0000 -213.41432 -205.67492 7.73940 2.44846 -205.99550 682.15477
|
|
3905.0000 -213.53920 -206.39202 7.14718 2.43520 -206.25388 685.01297
|
|
3910.0000 -212.26753 -204.67744 7.59009 2.48434 -205.29651 698.85525
|
|
3915.0000 -213.07728 -205.33154 7.74574 2.49093 -205.16813 713.61485
|
|
3920.0000 -213.76521 -203.97389 9.79131 2.50088 -204.97424 726.54330
|
|
3925.0000 -213.55995 -205.00125 8.55870 2.54843 -204.04791 783.20069
|
|
3930.0000 -212.64588 -204.82776 7.81812 2.49416 -205.10524 745.24721
|
|
3935.0000 -212.06392 -203.46030 8.60362 2.53624 -204.28532 745.52811
|
|
3940.0000 -212.36009 -204.71757 7.64252 2.49629 -205.06378 726.10792
|
|
3945.0000 -211.79957 -202.18817 9.61140 2.55197 -203.97885 767.70396
|
|
3950.0000 -213.39314 -205.11720 8.27594 2.55280 -203.96277 759.11547
|
|
3955.0000 -213.16567 -204.30155 8.86412 2.49057 -205.17503 743.90583
|
|
3960.0000 -213.88904 -204.86543 9.02361 2.55528 -203.91437 752.69149
|
|
3965.0000 -212.24236 -204.65525 7.58711 2.55342 -203.95060 764.03078
|
|
3970.0000 -212.89366 -204.99819 7.89547 2.48975 -205.19101 725.84761
|
|
3975.0000 -213.04694 -204.44825 8.59870 2.51261 -204.74577 714.41144
|
|
3980.0000 -213.45131 -205.66328 7.78803 2.48585 -205.26712 724.52938
|
|
3985.0000 -212.33915 -204.82445 7.51470 2.49900 -205.01080 726.52545
|
|
3990.0000 -212.10914 -203.73309 8.37605 2.55387 -203.94176 766.58944
|
|
3995.0000 -211.54653 -203.03098 8.51556 2.56621 -203.70140 764.46870
|
|
4000.0000 -212.87464 -205.10378 7.77086 2.53050 -204.39708 740.51490
|
|
MELTING PROCESS: loop number 17 T-loop= 757.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 757.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.18813 3.52881 -3.75849
|
|
force_rgl> df(natom) 2.21522 -0.62254 -0.00808
|
|
4005.0000 -211.47210 -204.70729 6.76481 2.52537 -204.49701 738.34130
|
|
4010.0000 -212.72979 -204.47025 8.25954 2.47789 -205.42217 718.83662
|
|
4015.0000 -214.19726 -206.85062 7.34664 2.46635 -205.64694 703.86536
|
|
4020.0000 -214.36340 -205.76105 8.60235 2.44009 -206.15856 689.61154
|
|
4025.0000 -213.14636 -204.06657 9.07978 2.51527 -204.69393 756.79881
|
|
4030.0000 -212.62254 -204.73611 7.88642 2.52829 -204.44028 751.55495
|
|
4035.0000 -212.41426 -204.26865 8.14561 2.54006 -204.21093 757.17734
|
|
4040.0000 -214.02143 -205.86905 8.15238 2.53681 -204.27428 761.02648
|
|
4045.0000 -212.44903 -204.15739 8.29165 2.49341 -205.11987 732.60229
|
|
4050.0000 -213.93543 -205.11767 8.81777 2.54935 -204.02989 748.26256
|
|
4055.0000 -212.72707 -203.79977 8.92730 2.51999 -204.60195 745.33066
|
|
4060.0000 -213.07520 -205.23990 7.83530 2.56049 -203.81285 761.91290
|
|
4065.0000 -213.14559 -205.14444 8.00115 2.49208 -205.14568 724.55978
|
|
4070.0000 -211.96318 -204.56092 7.40225 2.52734 -204.45877 759.73967
|
|
4075.0000 -213.25323 -204.23925 9.01398 2.53472 -204.31489 749.86344
|
|
4080.0000 -210.27235 -202.49477 7.77758 2.61406 -202.76908 777.09887
|
|
4085.0000 -212.95948 -204.05037 8.90911 2.61313 -202.78727 799.69763
|
|
4090.0000 -211.65250 -202.77779 8.87471 2.55917 -203.83861 758.40556
|
|
4095.0000 -211.96361 -203.86906 8.09455 2.59947 -203.05342 786.24913
|
|
4100.0000 -212.45790 -205.55776 6.90014 2.50291 -204.93465 716.38939
|
|
4105.0000 -213.85086 -206.14742 7.70345 2.47993 -205.38241 698.11308
|
|
4110.0000 -214.96803 -206.06852 8.89951 2.46582 -205.65739 699.84698
|
|
4115.0000 -212.71135 -205.00978 7.70157 2.46822 -205.61060 711.01701
|
|
4120.0000 -212.03146 -203.42734 8.60412 2.54663 -204.08287 764.93091
|
|
4125.0000 -212.43740 -205.49468 6.94272 2.53517 -204.30619 746.73101
|
|
4130.0000 -212.66852 -205.12658 7.54194 2.51113 -204.77445 705.74178
|
|
4135.0000 -213.23357 -206.15081 7.08276 2.48398 -205.30359 712.53375
|
|
4140.0000 -212.68660 -204.34612 8.34048 2.49957 -204.99972 728.11560
|
|
4145.0000 -212.21906 -203.16250 9.05656 2.57194 -203.58977 770.81477
|
|
4150.0000 -212.16492 -203.38084 8.78408 2.58083 -203.41659 781.27122
|
|
4155.0000 -212.61757 -205.42323 7.19434 2.53044 -204.39837 733.98384
|
|
4160.0000 -213.24796 -205.00983 8.23813 2.46686 -205.63702 713.53893
|
|
4165.0000 -213.51228 -205.68667 7.82561 2.49719 -205.04617 716.13215
|
|
4170.0000 -213.69639 -206.71887 6.97751 2.42962 -206.36255 691.88496
|
|
4175.0000 -212.39477 -205.60026 6.79451 2.47337 -205.51016 690.21551
|
|
4180.0000 -213.52126 -205.39564 8.12562 2.48038 -205.37375 704.71507
|
|
4185.0000 -212.18720 -202.88117 9.30604 2.55101 -203.99761 753.77458
|
|
4190.0000 -210.47721 -202.61910 7.85812 2.60888 -202.86997 819.34932
|
|
4195.0000 -213.39191 -205.09909 8.29283 2.58197 -203.39431 771.47303
|
|
4200.0000 -212.48580 -205.54407 6.94173 2.48720 -205.24083 724.80989
|
|
4205.0000 -212.89751 -205.39779 7.49972 2.48903 -205.20522 710.91460
|
|
4210.0000 -211.83684 -204.32674 7.51011 2.50266 -204.93948 725.41771
|
|
4215.0000 -212.97274 -204.35122 8.62151 2.57017 -203.62434 758.19778
|
|
4220.0000 -213.25513 -204.12047 9.13466 2.52467 -204.51083 732.93762
|
|
4225.0000 -211.62732 -202.59171 9.03561 2.58031 -203.42666 773.92852
|
|
4230.0000 -211.61978 -202.94650 8.67329 2.62113 -202.63147 804.32980
|
|
4235.0000 -212.14219 -204.43095 7.71124 2.57770 -203.47757 773.13872
|
|
4240.0000 -214.06609 -205.30908 8.75700 2.50745 -204.84621 729.64825
|
|
4245.0000 -212.90279 -204.48481 8.41798 2.51092 -204.77857 720.03847
|
|
4250.0000 -213.06587 -204.11291 8.95296 2.54281 -204.15740 762.14360
|
|
MELTING PROCESS: loop number 18 T-loop= 782.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 782.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.63021 1.06388 -1.04445
|
|
force_rgl> df(natom) 1.81161 0.97819 -2.99820
|
|
4255.0000 -212.50214 -204.47098 8.03116 2.55917 -203.83857 746.09017
|
|
4260.0000 -213.58018 -204.87278 8.70739 2.51337 -204.73093 741.33592
|
|
4265.0000 -213.67003 -204.38901 9.28101 2.49842 -205.02224 726.94657
|
|
4270.0000 -211.30619 -202.93955 8.36664 2.56390 -203.74640 772.29881
|
|
4275.0000 -212.45887 -203.88983 8.56904 2.58564 -203.32275 798.84526
|
|
4280.0000 -212.97372 -204.87600 8.09773 2.50345 -204.92427 757.79050
|
|
4285.0000 -213.37798 -203.36698 10.01101 2.55064 -204.00483 774.82497
|
|
4290.0000 -212.22873 -202.67030 9.55843 2.61110 -202.82675 807.88280
|
|
4295.0000 -213.00288 -203.74134 9.26155 2.53396 -204.32978 755.57232
|
|
4300.0000 -211.87324 -202.85822 9.01502 2.56552 -203.71479 773.51470
|
|
4305.0000 -212.70925 -204.80004 7.90921 2.55418 -203.93571 755.66554
|
|
4310.0000 -212.58784 -203.54585 9.04199 2.53632 -204.28367 745.59914
|
|
4315.0000 -212.55407 -203.27410 9.27997 2.55439 -203.93177 772.99721
|
|
4320.0000 -212.35104 -204.60170 7.74933 2.53879 -204.23569 740.03963
|
|
4325.0000 -213.32857 -204.20877 9.11979 2.53702 -204.27004 755.53040
|
|
4330.0000 -213.29818 -205.07414 8.22405 2.53072 -204.39291 762.65663
|
|
4335.0000 -213.14087 -203.62904 9.51183 2.55196 -203.97895 772.22851
|
|
4340.0000 -212.07769 -203.74625 8.33145 2.53485 -204.31248 730.03658
|
|
4345.0000 -212.26745 -204.10170 8.16575 2.57637 -203.50348 781.96914
|
|
4350.0000 -212.55997 -203.73337 8.82660 2.52491 -204.50599 737.03956
|
|
4355.0000 -213.47460 -204.47445 9.00015 2.53171 -204.37354 765.61462
|
|
4360.0000 -213.63524 -204.43995 9.19529 2.51381 -204.72233 733.63773
|
|
4365.0000 -212.99863 -203.50741 9.49122 2.55222 -203.97388 766.95167
|
|
4370.0000 -211.56935 -203.71866 7.85069 2.53836 -204.24397 754.55898
|
|
4375.0000 -213.02453 -204.97021 8.05432 2.48747 -205.23561 705.15105
|
|
4380.0000 -213.62388 -205.48075 8.14313 2.50939 -204.80854 715.00175
|
|
4385.0000 -212.64746 -202.40512 10.24234 2.58293 -203.37561 781.32993
|
|
4390.0000 -212.56737 -204.33169 8.23568 2.55186 -203.98090 792.74017
|
|
4395.0000 -212.19318 -203.78437 8.40881 2.54332 -204.14742 748.07036
|
|
4400.0000 -211.53875 -203.88029 7.65846 2.57911 -203.45015 763.56235
|
|
4405.0000 -211.28450 -202.38370 8.90080 2.61229 -202.80353 803.68227
|
|
4410.0000 -212.28646 -203.93607 8.35039 2.59127 -203.21316 778.63839
|
|
4415.0000 -211.62553 -202.58918 9.03634 2.56302 -203.76359 764.29886
|
|
4420.0000 -212.57150 -203.49299 9.07852 2.61530 -202.74487 780.60168
|
|
4425.0000 -211.84474 -202.50399 9.34075 2.61992 -202.65494 805.92940
|
|
4430.0000 -211.43279 -202.47117 8.96162 2.62225 -202.60958 814.14006
|
|
4435.0000 -213.12942 -203.04021 10.08921 2.60824 -202.88257 802.38212
|
|
4440.0000 -211.95957 -204.18796 7.77161 2.55374 -203.94445 762.04117
|
|
4445.0000 -213.03926 -204.83765 8.20161 2.53585 -204.29299 749.08272
|
|
4450.0000 -212.06359 -203.04853 9.01507 2.58273 -203.37954 757.74356
|
|
4455.0000 -212.37147 -203.56867 8.80280 2.61565 -202.73807 808.52386
|
|
4460.0000 -212.77317 -204.36744 8.40574 2.57285 -203.57202 786.76610
|
|
4465.0000 -211.92880 -204.39542 7.53338 2.50934 -204.80935 746.38710
|
|
4470.0000 -213.02579 -205.19213 7.83366 2.54880 -204.04052 751.53660
|
|
4475.0000 -213.05585 -204.72906 8.32679 2.46734 -205.62774 721.71138
|
|
4480.0000 -212.91747 -205.53220 7.38527 2.53290 -204.35031 761.05156
|
|
4485.0000 -211.47580 -204.31700 7.15880 2.55127 -203.99240 756.35920
|
|
4490.0000 -210.54336 -202.90500 7.63835 2.55166 -203.98485 757.88749
|
|
4495.0000 -213.49533 -204.86434 8.63099 2.56935 -203.64017 780.19270
|
|
4500.0000 -211.94069 -203.49231 8.44838 2.55184 -203.98145 769.71683
|
|
MELTING PROCESS: loop number 19 T-loop= 807.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 807.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.09656 -1.47673 6.05472
|
|
force_rgl> df(natom) -1.38021 2.55728 -0.83136
|
|
4505.0000 -211.70942 -203.37416 8.33525 2.59051 -203.22789 768.45267
|
|
4510.0000 -211.01166 -203.10079 7.91087 2.60000 -203.04312 780.72138
|
|
4515.0000 -213.12398 -205.06587 8.05811 2.58074 -203.41834 794.39066
|
|
4520.0000 -212.93140 -204.45835 8.47306 2.49020 -205.18233 710.87215
|
|
4525.0000 -212.37248 -203.38465 8.98784 2.59997 -203.04354 802.83763
|
|
4530.0000 -212.22354 -202.97981 9.24373 2.61829 -202.68667 811.54144
|
|
4535.0000 -212.67243 -204.43016 8.24227 2.60014 -203.04023 787.38900
|
|
4540.0000 -213.46572 -204.58877 8.87695 2.52892 -204.42785 754.27336
|
|
4545.0000 -211.69085 -202.64199 9.04886 2.60991 -202.85001 808.44978
|
|
4550.0000 -209.22987 -201.03192 8.19795 2.66313 -201.81304 808.60696
|
|
4555.0000 -209.38496 -199.45374 9.93122 2.72834 -200.54257 843.61591
|
|
4560.0000 -208.76177 -200.66470 8.09707 2.75366 -200.04932 875.66877
|
|
4565.0000 -210.74371 -201.42687 9.31684 2.69095 -201.27094 849.91642
|
|
4570.0000 -210.24013 -201.37402 8.86611 2.70020 -201.09086 841.85729
|
|
4575.0000 -211.87157 -202.50036 9.37121 2.72414 -200.62445 860.68247
|
|
4580.0000 -212.80955 -204.59216 8.21740 2.52935 -204.41950 773.20270
|
|
4585.0000 -212.68580 -203.26082 9.42498 2.58293 -203.37572 809.67269
|
|
4590.0000 -211.17953 -202.83558 8.34394 2.54053 -204.20179 763.60516
|
|
4595.0000 -212.21352 -202.90259 9.31093 2.63443 -202.37227 809.47244
|
|
4600.0000 -209.95810 -200.68517 9.27293 2.66986 -201.68194 839.87333
|
|
4605.0000 -210.14435 -200.93647 9.20788 2.70051 -201.08481 835.08384
|
|
4610.0000 -211.46254 -201.88567 9.57688 2.67391 -201.60295 829.21585
|
|
4615.0000 -209.56175 -200.67259 8.88916 2.69388 -201.21388 812.91597
|
|
4620.0000 -208.87220 -201.19476 7.67744 2.75077 -200.10562 845.45203
|
|
4625.0000 -209.56098 -201.68042 7.88056 2.67054 -201.66870 800.37101
|
|
4630.0000 -210.40921 -202.59696 7.81225 2.61849 -202.68282 764.41613
|
|
4635.0000 -211.97941 -204.04803 7.93138 2.59806 -203.08093 771.80188
|
|
4640.0000 -211.95418 -202.58434 9.36985 2.58958 -203.24612 779.28256
|
|
4645.0000 -211.90088 -202.42544 9.47544 2.63993 -202.26513 817.00357
|
|
4650.0000 -210.86635 -202.61557 8.25078 2.62761 -202.50516 821.68359
|
|
4655.0000 -211.80104 -203.84210 7.95894 2.55704 -203.88010 762.80113
|
|
4660.0000 -212.08028 -202.27531 9.80497 2.56458 -203.73318 783.31425
|
|
4665.0000 -210.06902 -199.74146 10.32756 2.66327 -201.81029 843.49498
|
|
4670.0000 -210.12498 -200.89474 9.23024 2.74086 -200.29855 867.91159
|
|
4675.0000 -208.46979 -200.59655 7.87323 2.71757 -200.75234 850.59413
|
|
4680.0000 -211.27678 -201.71021 9.56657 2.69056 -201.27860 837.69643
|
|
4685.0000 -210.97747 -202.58444 8.39303 2.58943 -203.24896 760.82832
|
|
4690.0000 -211.38339 -202.94387 8.43951 2.61668 -202.71803 797.89937
|
|
4695.0000 -211.01093 -201.30852 9.70241 2.63410 -202.37862 814.42322
|
|
4700.0000 -210.83329 -202.66122 8.17207 2.63331 -202.39415 778.35461
|
|
4705.0000 -210.66521 -201.32840 9.33681 2.66040 -201.86635 831.61989
|
|
4710.0000 -210.71384 -202.91403 7.79981 2.59751 -203.09157 777.16881
|
|
4715.0000 -210.80456 -202.35320 8.45136 2.62787 -202.50007 782.47033
|
|
4720.0000 -210.21668 -201.69324 8.52343 2.63742 -202.31396 819.00111
|
|
4725.0000 -211.37293 -203.07243 8.30050 2.63929 -202.27762 830.06517
|
|
4730.0000 -210.76896 -200.03157 10.73739 2.66691 -201.73947 844.68167
|
|
4735.0000 -210.66360 -200.92515 9.73845 2.71436 -200.81490 863.73398
|
|
4740.0000 -210.38333 -200.98089 9.40244 2.71655 -200.77236 847.46446
|
|
4745.0000 -211.27325 -202.74738 8.52588 2.61842 -202.68411 801.91668
|
|
4750.0000 -212.49190 -202.28841 10.20348 2.63086 -202.44170 795.21983
|
|
MELTING PROCESS: loop number 20 T-loop= 832.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 832.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.68537 3.45368 -1.26991
|
|
force_rgl> df(natom) -3.53811 2.39543 -0.77428
|
|
4755.0000 -208.43987 -199.37457 9.06530 2.72420 -200.62325 830.15452
|
|
4760.0000 -208.32813 -199.44207 8.88607 2.79393 -199.26470 893.53902
|
|
4765.0000 -209.48930 -199.71381 9.77550 2.77583 -199.61723 889.66962
|
|
4770.0000 -210.07470 -200.46418 9.61052 2.75144 -200.09243 883.16825
|
|
4775.0000 -209.16061 -197.89137 11.26924 2.79570 -199.23017 915.17267
|
|
4780.0000 -208.52425 -199.61289 8.91137 2.84501 -198.26941 918.56516
|
|
4785.0000 -210.07034 -200.41036 9.65998 2.78917 -199.35736 904.11546
|
|
4790.0000 -210.02304 -201.26213 8.76091 2.70368 -201.02297 837.46758
|
|
4795.0000 -211.53333 -201.99451 9.53882 2.69211 -201.24844 853.56743
|
|
4800.0000 -209.80247 -199.69738 10.10509 2.73586 -200.39600 859.36547
|
|
4805.0000 -208.45946 -197.67109 10.78837 2.81039 -198.94398 887.94527
|
|
4810.0000 -209.84921 -200.48051 9.36870 2.74730 -200.17322 866.00109
|
|
4815.0000 -210.77065 -201.28344 9.48721 2.70466 -201.00383 820.81367
|
|
4820.0000 -210.36695 -200.71712 9.64983 2.68893 -201.31035 841.58055
|
|
4825.0000 -211.20508 -202.32707 8.87802 2.66972 -201.68464 831.28542
|
|
4830.0000 -211.24483 -203.03842 8.20641 2.61344 -202.78126 785.28873
|
|
4835.0000 -210.97250 -201.65931 9.31319 2.64476 -202.17104 817.66234
|
|
4840.0000 -211.04095 -200.33393 10.70702 2.66943 -201.69032 833.56132
|
|
4845.0000 -210.74149 -201.23134 9.51015 2.72138 -200.67808 851.68287
|
|
4850.0000 -210.60780 -200.94901 9.65878 2.72681 -200.57239 844.69407
|
|
4855.0000 -209.94005 -201.41510 8.52495 2.68432 -201.40016 847.32844
|
|
4860.0000 -210.66133 -200.39422 10.26711 2.73017 -200.50684 887.14812
|
|
4865.0000 -210.20269 -200.72462 9.47807 2.74686 -200.18171 865.22190
|
|
4870.0000 -211.01827 -201.43720 9.58107 2.70652 -200.96761 867.62721
|
|
4875.0000 -210.04574 -200.90398 9.14176 2.65070 -202.05519 808.73795
|
|
4880.0000 -209.51781 -201.76537 7.75244 2.70423 -201.01223 834.45889
|
|
4885.0000 -213.15810 -203.09882 10.05928 2.61145 -202.81995 787.30022
|
|
4890.0000 -211.89064 -202.52417 9.36647 2.62255 -202.60362 788.31570
|
|
4895.0000 -210.05059 -201.53559 8.51500 2.66172 -201.84057 843.51724
|
|
4900.0000 -210.85897 -202.52650 8.33247 2.68329 -201.42019 841.80991
|
|
4905.0000 -212.91924 -202.56697 10.35227 2.65372 -201.99649 834.49036
|
|
4910.0000 -210.67309 -200.70418 9.96891 2.63098 -202.43947 802.07835
|
|
4915.0000 -211.49494 -201.00542 10.48952 2.69018 -201.28608 832.89364
|
|
4920.0000 -211.06548 -202.03607 9.02941 2.65245 -202.02120 817.66744
|
|
4925.0000 -209.83314 -199.89992 9.93322 2.73229 -200.46564 860.30931
|
|
4930.0000 -211.09577 -201.17841 9.91736 2.69368 -201.21776 851.34791
|
|
4935.0000 -211.53515 -202.29560 9.23954 2.68135 -201.45814 858.49823
|
|
4940.0000 -211.06743 -203.29546 7.77197 2.63743 -202.31373 813.65516
|
|
4945.0000 -209.43510 -201.29676 8.13834 2.66897 -201.69931 805.89963
|
|
4950.0000 -209.72253 -199.06500 10.65753 2.68110 -201.46303 818.41033
|
|
4955.0000 -209.94447 -198.99619 10.94829 2.81653 -198.82421 918.69125
|
|
4960.0000 -207.99372 -198.81999 9.17373 2.80206 -199.10615 902.11412
|
|
4965.0000 -211.07181 -201.75121 9.32060 2.75578 -200.00799 888.28628
|
|
4970.0000 -211.16353 -202.81611 8.34741 2.69622 -201.16829 846.89320
|
|
4975.0000 -212.15113 -203.63219 8.51895 2.57635 -203.50381 770.40776
|
|
4980.0000 -210.81006 -201.68275 9.12731 2.64065 -202.25114 806.32031
|
|
4985.0000 -209.91963 -200.19395 9.72568 2.75196 -200.08245 862.53222
|
|
4990.0000 -210.75403 -202.64706 8.10697 2.66736 -201.73060 831.23185
|
|
4995.0000 -212.60036 -204.05467 8.54569 2.59853 -203.07167 804.58815
|
|
5000.0000 -210.70498 -202.43938 8.26560 2.60448 -202.95568 788.17082
|
|
MELTING PROCESS: loop number 21 T-loop= 857.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 857.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.38651 0.31255 1.75309
|
|
force_rgl> df(natom) -0.42441 -1.96231 -3.23639
|
|
5005.0000 -212.11679 -202.97501 9.14178 2.64337 -202.19814 817.40025
|
|
5010.0000 -212.60275 -203.80794 8.79481 2.61139 -202.82110 794.44058
|
|
5015.0000 -212.16219 -202.01235 10.14984 2.64506 -202.16512 800.42346
|
|
5020.0000 -210.30275 -201.80900 8.49375 2.71787 -200.74653 867.63570
|
|
5025.0000 -211.06249 -201.46507 9.59741 2.67548 -201.57246 851.07606
|
|
5030.0000 -209.40130 -199.71289 9.68840 2.76286 -199.86991 875.79906
|
|
5035.0000 -209.38410 -200.64159 8.74252 2.76983 -199.73413 897.90206
|
|
5040.0000 -210.74247 -201.80624 8.93623 2.70972 -200.90530 880.30790
|
|
5045.0000 -211.63742 -202.69221 8.94521 2.65173 -202.03526 835.83668
|
|
5050.0000 -211.94691 -201.85383 10.09307 2.63956 -202.27229 831.14454
|
|
5055.0000 -210.40074 -200.16511 10.23564 2.71380 -200.82588 864.88734
|
|
5060.0000 -210.78144 -199.59037 11.19107 2.76232 -199.88048 884.55436
|
|
5065.0000 -210.37746 -199.67294 10.70452 2.75494 -200.02423 877.35907
|
|
5070.0000 -208.65038 -199.62817 9.02222 2.77022 -199.72664 894.46311
|
|
5075.0000 -210.68611 -201.23266 9.45346 2.74055 -200.30468 874.15532
|
|
5080.0000 -210.40827 -199.55782 10.85045 2.73309 -200.45002 879.22474
|
|
5085.0000 -209.63860 -200.91640 8.72220 2.72430 -200.62118 873.49732
|
|
5090.0000 -210.88268 -200.91454 9.96814 2.70649 -200.96827 849.62438
|
|
5095.0000 -210.52359 -200.49775 10.02585 2.74419 -200.23369 876.46302
|
|
5100.0000 -210.68547 -199.12194 11.56354 2.77191 -199.69358 905.79040
|
|
5105.0000 -210.92259 -200.49572 10.42687 2.76722 -199.78513 894.76052
|
|
5110.0000 -209.50319 -200.64739 8.85580 2.70178 -201.06013 863.41618
|
|
5115.0000 -210.23583 -200.75178 9.48405 2.70101 -201.07502 852.68053
|
|
5120.0000 -208.89697 -199.27201 9.62496 2.77297 -199.67307 868.62397
|
|
5125.0000 -209.22681 -200.63259 8.59422 2.79095 -199.32273 881.49607
|
|
5130.0000 -210.66324 -201.99418 8.66905 2.71389 -200.82402 852.22577
|
|
5135.0000 -211.69619 -202.23541 9.46077 2.64827 -202.10260 811.32125
|
|
5140.0000 -210.42321 -202.08363 8.33959 2.63702 -202.32183 813.09676
|
|
5145.0000 -212.79244 -204.85487 7.93757 2.57682 -203.49459 783.42144
|
|
5150.0000 -209.90396 -201.01466 8.88930 2.62483 -202.55925 810.12569
|
|
5155.0000 -209.72509 -200.60162 9.12347 2.76544 -199.81968 900.02786
|
|
5160.0000 -211.09126 -201.15263 9.93863 2.69105 -201.26916 853.40022
|
|
5165.0000 -210.21026 -201.10241 9.10785 2.68451 -201.39653 840.67443
|
|
5170.0000 -210.62140 -199.98084 10.64055 2.71067 -200.88673 849.00580
|
|
5175.0000 -211.55762 -200.99877 10.55885 2.76343 -199.85888 890.28571
|
|
5180.0000 -210.47673 -200.31381 10.16292 2.71018 -200.89647 857.26456
|
|
5185.0000 -211.64353 -202.71366 8.92987 2.67898 -201.50434 834.87488
|
|
5190.0000 -210.89605 -200.82484 10.07121 2.63895 -202.28422 820.30730
|
|
5195.0000 -207.41765 -198.79188 8.62577 2.79867 -199.17232 913.51370
|
|
5200.0000 -211.34480 -201.61133 9.73347 2.70985 -200.90289 835.03203
|
|
5205.0000 -210.01143 -200.58638 9.42505 2.72689 -200.57079 861.40137
|
|
5210.0000 -209.61988 -199.34486 10.27502 2.75555 -200.01234 897.07750
|
|
5215.0000 -210.11950 -200.42205 9.69745 2.73263 -200.45896 865.54669
|
|
5220.0000 -210.33615 -201.93850 8.39764 2.70405 -201.01588 887.42613
|
|
5225.0000 -211.25145 -201.48813 9.76332 2.69854 -201.12322 848.05498
|
|
5230.0000 -210.56988 -201.28279 9.28709 2.63912 -202.28089 837.01859
|
|
5235.0000 -210.64123 -201.03553 9.60571 2.69936 -201.10711 857.88041
|
|
5240.0000 -209.56607 -200.53018 9.03589 2.72937 -200.52257 878.96582
|
|
5245.0000 -211.61337 -201.59749 10.01588 2.67124 -201.65512 851.84498
|
|
5250.0000 -211.97019 -202.67851 9.29168 2.62470 -202.56187 809.10706
|
|
MELTING PROCESS: loop number 22 T-loop= 882.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 882.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.19816 -2.05305 -3.60123
|
|
force_rgl> df(natom) 1.45046 -0.72708 1.68340
|
|
5255.0000 -210.25354 -200.13182 10.12172 2.69221 -201.24642 862.58400
|
|
5260.0000 -210.27726 -199.85746 10.41980 2.74270 -200.26274 878.58547
|
|
5265.0000 -208.91719 -199.05143 9.86576 2.74346 -200.24799 877.52722
|
|
5270.0000 -207.93319 -196.85999 11.07320 2.85148 -198.14330 941.81157
|
|
5275.0000 -208.49200 -199.89167 8.60033 2.81047 -198.94245 904.61197
|
|
5280.0000 -210.48841 -202.65186 7.83655 2.68217 -201.44211 825.27442
|
|
5285.0000 -211.93018 -202.60459 9.32559 2.60076 -203.02832 786.63365
|
|
5290.0000 -210.85225 -203.13223 7.72001 2.60562 -202.93350 793.46093
|
|
5295.0000 -210.62431 -199.03441 11.58990 2.66766 -201.72474 825.68078
|
|
5300.0000 -208.74406 -199.30444 9.43962 2.77110 -199.70949 885.77763
|
|
5305.0000 -209.95637 -201.02827 8.92810 2.73706 -200.37269 877.03505
|
|
5310.0000 -211.69607 -201.47635 10.21972 2.68836 -201.32148 815.12819
|
|
5315.0000 -208.89520 -198.73699 10.15821 2.75388 -200.04503 900.70599
|
|
5320.0000 -208.92811 -199.41383 9.51429 2.79324 -199.27799 923.40347
|
|
5325.0000 -209.58557 -200.66106 8.92451 2.76321 -199.86310 897.34925
|
|
5330.0000 -208.85438 -198.99620 9.85817 2.77406 -199.65172 882.51638
|
|
5335.0000 -207.78634 -196.73069 11.05565 2.82756 -198.60934 911.84328
|
|
5340.0000 -207.89470 -197.87326 10.02144 2.91977 -196.81285 982.79082
|
|
5345.0000 -207.96475 -198.54980 9.41495 2.85527 -198.06956 932.50627
|
|
5350.0000 -208.69731 -198.12330 10.57401 2.87014 -197.77981 929.45173
|
|
5355.0000 -207.86563 -198.29623 9.56940 2.84500 -198.26963 932.53941
|
|
5360.0000 -209.99954 -199.68606 10.31347 2.74346 -200.24787 870.48147
|
|
5365.0000 -209.45030 -199.83829 9.61201 2.76169 -199.89272 902.54363
|
|
5370.0000 -210.30615 -201.74999 8.55616 2.69150 -201.26040 849.58370
|
|
5375.0000 -211.40206 -203.21782 8.18424 2.65640 -201.94427 823.99942
|
|
5380.0000 -210.35585 -200.14128 10.21457 2.64311 -202.20307 821.94361
|
|
5385.0000 -209.57088 -199.90154 9.66934 2.77157 -199.70031 883.35579
|
|
5390.0000 -209.48668 -200.82289 8.66379 2.75091 -200.10277 867.75793
|
|
5395.0000 -210.02178 -199.35668 10.66510 2.71419 -200.81816 830.61092
|
|
5400.0000 -209.64078 -199.90162 9.73916 2.77850 -199.56531 879.63953
|
|
5405.0000 -210.25321 -200.03213 10.22108 2.76718 -199.78578 888.75651
|
|
5410.0000 -209.56951 -198.43711 11.13240 2.75156 -200.09014 884.10648
|
|
5415.0000 -210.47709 -200.61322 9.86387 2.83004 -198.56116 935.11989
|
|
5420.0000 -210.67937 -201.78046 8.89891 2.70074 -201.08030 872.55227
|
|
5425.0000 -210.63771 -200.67732 9.96039 2.68913 -201.30656 839.09116
|
|
5430.0000 -210.03253 -201.26035 8.77218 2.72319 -200.64283 841.89672
|
|
5435.0000 -209.67911 -200.10904 9.57008 2.74767 -200.16591 877.72403
|
|
5440.0000 -210.02256 -200.95958 9.06298 2.73910 -200.33281 871.80872
|
|
5445.0000 -210.23435 -201.54334 8.69100 2.70613 -200.97527 843.47738
|
|
5450.0000 -210.15331 -200.66032 9.49299 2.72905 -200.52874 848.62197
|
|
5455.0000 -210.83491 -200.76047 10.07444 2.71718 -200.76006 849.64307
|
|
5460.0000 -210.42381 -199.59833 10.82548 2.70657 -200.96667 857.72894
|
|
5465.0000 -210.40020 -201.50298 8.89722 2.71254 -200.85046 846.18929
|
|
5470.0000 -209.07030 -200.56117 8.50914 2.70957 -200.90827 852.77552
|
|
5475.0000 -208.92248 -199.87481 9.04767 2.76292 -199.86879 876.08741
|
|
5480.0000 -212.18751 -202.30847 9.87905 2.74394 -200.23862 879.00976
|
|
5485.0000 -211.02124 -200.82871 10.19252 2.65574 -201.95702 801.79283
|
|
5490.0000 -209.96183 -199.38959 10.57224 2.76797 -199.77045 880.99182
|
|
5495.0000 -212.03913 -201.34250 10.69663 2.70385 -201.01966 851.32167
|
|
5500.0000 -209.63593 -201.63097 8.00496 2.68167 -201.45175 845.29738
|
|
MELTING PROCESS: loop number 23 T-loop= 907.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 907.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.72796 -0.52169 -1.30901
|
|
force_rgl> df(natom) -2.17943 -0.70042 -0.71671
|
|
5505.0000 -209.28851 -199.84387 9.44463 2.73259 -200.45970 877.54123
|
|
5510.0000 -208.44582 -198.60377 9.84205 2.78533 -199.43218 901.33278
|
|
5515.0000 -209.76038 -199.61382 10.14656 2.75838 -199.95725 890.18460
|
|
5520.0000 -209.23674 -200.16522 9.07153 2.68678 -201.35232 845.53024
|
|
5525.0000 -210.52879 -201.00091 9.52788 2.72966 -200.51688 886.54033
|
|
5530.0000 -210.32510 -200.34410 9.98100 2.69267 -201.23753 840.49623
|
|
5535.0000 -209.71850 -200.72223 8.99627 2.68089 -201.46706 837.62531
|
|
5540.0000 -209.73967 -200.33086 9.40881 2.72495 -200.60863 842.27066
|
|
5545.0000 -209.88442 -201.28009 8.60432 2.67951 -201.49391 829.48518
|
|
5550.0000 -209.12873 -199.72047 9.40825 2.69821 -201.12961 839.25267
|
|
5555.0000 -208.93599 -199.42363 9.51236 2.71346 -200.83251 859.06665
|
|
5560.0000 -209.44959 -202.21022 7.23937 2.73993 -200.31676 839.30773
|
|
5565.0000 -211.09079 -201.90096 9.18983 2.65164 -202.03687 816.76078
|
|
5570.0000 -209.72049 -200.90123 8.81926 2.69556 -201.18127 832.24725
|
|
5575.0000 -209.05957 -200.84766 8.21192 2.72469 -200.61370 847.58821
|
|
5580.0000 -210.98495 -199.90117 11.08378 2.80266 -199.09462 927.44603
|
|
5585.0000 -210.56907 -201.10877 9.46031 2.73225 -200.46641 845.97129
|
|
5590.0000 -211.06977 -200.69520 10.37457 2.73488 -200.41508 883.96442
|
|
5595.0000 -209.88917 -200.38156 9.50761 2.73787 -200.35695 883.62758
|
|
5600.0000 -208.77964 -198.25302 10.52662 2.80662 -199.01741 925.36355
|
|
5605.0000 -208.51043 -196.46042 12.05001 2.87938 -197.59980 979.56447
|
|
5610.0000 -207.76994 -197.27630 10.49364 2.88793 -197.43318 998.97567
|
|
5615.0000 -207.88579 -198.04893 9.83685 2.86951 -197.79206 949.91095
|
|
5620.0000 -209.19839 -198.43394 10.76445 2.85421 -198.09008 942.09584
|
|
5625.0000 -211.17107 -201.15018 10.02089 2.75464 -200.03012 896.11461
|
|
5630.0000 -208.73772 -197.98931 10.74840 2.76763 -199.77708 893.20739
|
|
5635.0000 -209.18950 -197.69533 11.49418 2.81146 -198.92306 938.01553
|
|
5640.0000 -208.93706 -200.14029 8.79678 2.83568 -198.45124 939.08840
|
|
5645.0000 -208.74312 -201.62310 7.12002 2.71314 -200.83863 844.10818
|
|
5650.0000 -208.94443 -200.57975 8.36468 2.68741 -201.33997 825.51851
|
|
5655.0000 -208.61638 -199.18311 9.43327 2.76738 -199.78191 881.55450
|
|
5660.0000 -207.48961 -197.06995 10.41966 2.84096 -198.34829 930.94986
|
|
5665.0000 -206.46405 -197.29811 9.16593 2.92268 -196.75623 969.65407
|
|
5670.0000 -208.95467 -199.28630 9.66837 2.83683 -198.42882 907.66095
|
|
5675.0000 -210.37201 -200.04767 10.32434 2.75018 -200.11707 879.66082
|
|
5680.0000 -210.73480 -200.45385 10.28095 2.79125 -199.31680 928.17697
|
|
5685.0000 -209.70449 -198.94081 10.76368 2.77346 -199.66342 883.91886
|
|
5690.0000 -210.60728 -200.83626 9.77102 2.71711 -200.76126 855.55646
|
|
5695.0000 -208.94938 -199.72321 9.22617 2.76340 -199.85950 908.58159
|
|
5700.0000 -211.11103 -202.05997 9.05106 2.75472 -200.02855 871.23923
|
|
5705.0000 -209.97779 -199.59796 10.37984 2.72439 -200.61947 879.02694
|
|
5710.0000 -209.93346 -201.35498 8.57847 2.66008 -201.87257 811.90329
|
|
5715.0000 -209.68622 -200.14306 9.54315 2.71642 -200.77475 884.83891
|
|
5720.0000 -208.24160 -197.39786 10.84374 2.81071 -198.93775 922.44773
|
|
5725.0000 -208.77826 -198.70227 10.07598 2.84802 -198.21079 943.06319
|
|
5730.0000 -207.64774 -197.79895 9.84879 2.84004 -198.36627 924.90910
|
|
5735.0000 -209.60639 -200.64393 8.96246 2.75196 -200.08239 889.52153
|
|
5740.0000 -211.32833 -201.59905 9.72928 2.65416 -201.98774 822.72623
|
|
5745.0000 -210.77491 -201.32369 9.45123 2.68950 -201.29931 859.71304
|
|
5750.0000 -207.51944 -197.65071 9.86874 2.78178 -199.50129 880.79497
|
|
MELTING PROCESS: loop number 24 T-loop= 932.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 932.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.99731 -2.79718 -1.32238
|
|
force_rgl> df(natom) -5.54722 -5.13499 -3.35994
|
|
5755.0000 -208.98247 -198.78309 10.19939 2.90005 -197.19698 977.15636
|
|
5760.0000 -210.95682 -199.90534 11.05148 2.72419 -200.62337 865.46167
|
|
5765.0000 -207.36455 -196.75024 10.61431 2.81287 -198.89561 944.16046
|
|
5770.0000 -210.27441 -198.67375 11.60066 2.88057 -197.57653 966.20054
|
|
5775.0000 -208.89605 -199.78070 9.11535 2.80190 -199.10944 913.75596
|
|
5780.0000 -207.67403 -198.23301 9.44102 2.80859 -198.97908 897.10011
|
|
5785.0000 -208.07145 -198.39248 9.67897 2.92797 -196.65301 977.84775
|
|
5790.0000 -210.25196 -200.87930 9.37266 2.77772 -199.58048 882.86128
|
|
5795.0000 -211.24672 -201.57797 9.66874 2.65502 -201.97116 806.69988
|
|
5800.0000 -210.02103 -201.04106 8.97997 2.69299 -201.23135 867.78945
|
|
5805.0000 -208.47456 -198.33293 10.14164 2.73077 -200.49530 859.01215
|
|
5810.0000 -209.71581 -199.23229 10.48352 2.81917 -198.77283 926.86951
|
|
5815.0000 -208.30153 -199.17667 9.12487 2.77167 -199.69833 937.09315
|
|
5820.0000 -209.53406 -199.28322 10.25084 2.75900 -199.94518 902.71959
|
|
5825.0000 -210.40156 -200.76742 9.63414 2.85012 -198.16988 939.86459
|
|
5830.0000 -211.80203 -200.32259 11.47945 2.73371 -200.43784 872.20916
|
|
5835.0000 -208.80315 -199.91460 8.88855 2.74037 -200.30826 876.44236
|
|
5840.0000 -209.92219 -198.30435 11.61784 2.79079 -199.32581 912.25067
|
|
5845.0000 -210.28129 -201.39313 8.88816 2.82179 -198.72183 912.94918
|
|
5850.0000 -209.89430 -199.60824 10.28606 2.73482 -200.41626 887.01121
|
|
5855.0000 -208.29665 -197.75489 10.54176 2.81529 -198.84854 933.56956
|
|
5860.0000 -208.03436 -196.69082 11.34353 2.94497 -196.32189 987.49421
|
|
5865.0000 -206.83884 -196.56779 10.27105 2.93612 -196.49419 980.76454
|
|
5870.0000 -207.79634 -194.97845 12.81788 3.01433 -194.97046 1035.47979
|
|
5875.0000 -209.53034 -198.58745 10.94289 2.93008 -196.61190 998.02925
|
|
5880.0000 -207.49940 -195.16104 12.33836 2.90579 -197.08513 994.73144
|
|
5885.0000 -207.59722 -196.88382 10.71339 2.97812 -195.67602 971.72760
|
|
5890.0000 -208.25152 -197.51080 10.74071 2.85026 -198.16713 932.32534
|
|
5895.0000 -208.62898 -198.27275 10.35623 2.86090 -197.95987 952.54321
|
|
5900.0000 -207.56738 -197.10129 10.46609 2.90671 -197.06737 991.71342
|
|
5905.0000 -206.37770 -195.10848 11.26922 2.97439 -195.74867 1014.21083
|
|
5910.0000 -207.97925 -195.83184 12.14741 2.96396 -195.95192 1006.60527
|
|
5915.0000 -207.24974 -196.41607 10.83367 2.91983 -196.81166 994.41026
|
|
5920.0000 -209.29777 -197.72261 11.57517 2.86033 -197.97085 938.11021
|
|
5925.0000 -207.49757 -196.80388 10.69369 2.90323 -197.13517 977.14231
|
|
5930.0000 -207.88424 -197.73240 10.15184 2.91800 -196.84741 961.50497
|
|
5935.0000 -207.19449 -197.83897 9.35552 2.87798 -197.62706 992.82711
|
|
5940.0000 -209.74682 -198.75417 10.99266 2.84076 -198.35230 947.42017
|
|
5945.0000 -209.44309 -198.99561 10.44748 2.80876 -198.97566 955.29950
|
|
5950.0000 -208.93628 -199.04013 9.89616 2.81018 -198.94806 938.30114
|
|
5955.0000 -206.82407 -197.67313 9.15094 2.82032 -198.75042 920.03614
|
|
5960.0000 -209.14753 -199.41332 9.73421 2.82321 -198.69412 905.56451
|
|
5965.0000 -210.10330 -198.98956 11.11373 2.84416 -198.28597 950.63766
|
|
5970.0000 -210.85975 -201.07116 9.78858 2.76535 -199.82145 892.86472
|
|
5975.0000 -209.90929 -200.14651 9.76278 2.73285 -200.45477 899.82153
|
|
5980.0000 -208.98323 -198.63151 10.35172 2.81494 -198.85536 931.20728
|
|
5985.0000 -208.61391 -199.01713 9.59678 2.82510 -198.65741 929.95898
|
|
5990.0000 -209.54508 -199.05363 10.49145 2.80563 -199.03673 921.38679
|
|
5995.0000 -208.65139 -198.71603 9.93536 2.81913 -198.77359 907.47894
|
|
6000.0000 -211.32114 -200.57549 10.74565 2.75592 -200.00518 901.80460
|
|
MELTING PROCESS: loop number 25 T-loop= 957.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 957.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.53241 -2.35144 0.64366
|
|
force_rgl> df(natom) 1.12358 0.65613 1.83603
|
|
6005.0000 -208.32095 -198.05003 10.27091 2.82023 -198.75214 939.18241
|
|
6010.0000 -208.29469 -198.25273 10.04196 2.81618 -198.83109 932.08723
|
|
6015.0000 -206.96503 -197.58375 9.38128 2.80702 -199.00956 914.86354
|
|
6020.0000 -208.25492 -196.42535 11.82956 2.92487 -196.71339 958.45483
|
|
6025.0000 -207.35522 -194.78394 12.57127 2.92054 -196.79775 984.74168
|
|
6030.0000 -208.28903 -196.76714 11.52189 2.97628 -195.71184 1047.01558
|
|
6035.0000 -206.79212 -196.86606 9.92606 2.88583 -197.47414 972.18153
|
|
6040.0000 -210.39576 -200.54720 9.84856 2.88530 -197.48444 965.87545
|
|
6045.0000 -209.14270 -200.16545 8.97725 2.77287 -199.67495 912.26500
|
|
6050.0000 -207.77004 -198.18169 9.58836 2.81001 -198.95134 899.87041
|
|
6055.0000 -207.98725 -197.64007 10.34719 2.87870 -197.61304 961.50047
|
|
6060.0000 -208.47816 -198.45335 10.02481 2.84935 -198.18477 945.04612
|
|
6065.0000 -208.47918 -197.72194 10.75724 2.93641 -196.48857 999.40811
|
|
6070.0000 -209.51132 -197.89407 11.61725 2.86300 -197.91881 959.18978
|
|
6075.0000 -207.64734 -197.23537 10.41197 2.88292 -197.53072 940.58992
|
|
6080.0000 -208.96080 -198.96021 10.00059 2.89571 -197.28169 951.53923
|
|
6085.0000 -208.83765 -197.96179 10.87585 2.81052 -198.94136 919.49392
|
|
6090.0000 -209.32438 -197.50207 11.82231 2.88975 -197.39774 980.86856
|
|
6095.0000 -209.84386 -198.97824 10.86562 2.87302 -197.72365 960.20016
|
|
6100.0000 -207.46163 -196.15474 11.30689 2.91688 -196.86910 981.61410
|
|
6105.0000 -206.32367 -195.88239 10.44128 2.97748 -195.68850 1043.77333
|
|
6110.0000 -207.16801 -195.50431 11.66370 2.97952 -195.64862 1021.30303
|
|
6115.0000 -207.02510 -196.75989 10.26521 2.90587 -197.08371 977.59593
|
|
6120.0000 -210.37503 -197.20560 13.16943 2.84354 -198.29798 934.32537
|
|
6125.0000 -208.85025 -199.50535 9.34490 2.83628 -198.43954 947.81295
|
|
6130.0000 -209.86953 -199.35881 10.51072 2.78102 -199.51607 891.31491
|
|
6135.0000 -208.06387 -197.11919 10.94468 2.90289 -197.14181 981.95269
|
|
6140.0000 -208.32511 -197.42875 10.89636 2.85357 -198.10271 946.51643
|
|
6145.0000 -208.36704 -199.20463 9.16240 2.82720 -198.61643 939.80862
|
|
6150.0000 -208.93308 -199.53818 9.39490 2.81367 -198.88011 925.40671
|
|
6155.0000 -210.43117 -200.56883 9.86234 2.72844 -200.54059 870.02247
|
|
6160.0000 -210.01344 -199.96032 10.05312 2.76050 -199.91603 897.48341
|
|
6165.0000 -210.58484 -201.12764 9.45720 2.75953 -199.93492 875.00824
|
|
6170.0000 -209.05990 -198.75963 10.30027 2.74315 -200.25397 863.05205
|
|
6175.0000 -207.88577 -197.74729 10.13848 2.87476 -197.68978 950.95252
|
|
6180.0000 -210.67268 -199.21229 11.46039 2.88002 -197.58737 975.16021
|
|
6185.0000 -207.68600 -198.98390 8.70210 2.77582 -199.61748 892.80030
|
|
6190.0000 -207.48994 -196.82153 10.66841 2.84752 -198.22046 931.49292
|
|
6195.0000 -207.99514 -197.05175 10.94339 2.92982 -196.61699 987.08846
|
|
6200.0000 -207.11629 -196.18201 10.93427 2.91358 -196.93342 990.04679
|
|
6205.0000 -207.17545 -195.89051 11.28494 2.95295 -196.16644 1008.68318
|
|
6210.0000 -208.43885 -197.47576 10.96309 2.90972 -197.00857 996.59928
|
|
6215.0000 -207.88250 -196.55433 11.32817 2.89570 -197.28180 973.53071
|
|
6220.0000 -210.87155 -199.59924 11.27232 2.83640 -198.43727 951.86868
|
|
6225.0000 -209.66984 -199.21173 10.45812 2.77056 -199.72002 899.14033
|
|
6230.0000 -207.30947 -197.13048 10.17899 2.80388 -199.07070 918.87079
|
|
6235.0000 -208.88199 -197.34407 11.53793 2.90748 -197.05221 979.13858
|
|
6240.0000 -209.81070 -199.63309 10.17761 2.83815 -198.40315 950.80754
|
|
6245.0000 -208.78767 -198.55395 10.23372 2.82803 -198.60015 947.34912
|
|
6250.0000 -206.77303 -195.89943 10.87360 2.92784 -196.65555 997.83645
|
|
MELTING PROCESS: loop number 26 T-loop= 982.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 982.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.37653 3.29084 4.37230
|
|
force_rgl> df(natom) -0.90188 -2.24069 -0.49739
|
|
6255.0000 -205.86877 -193.45289 12.41588 3.02539 -194.75500 1076.82202
|
|
6260.0000 -209.33223 -196.83012 12.50211 2.97250 -195.78550 1038.62733
|
|
6265.0000 -207.22794 -196.72796 10.49998 2.93774 -196.46263 995.86583
|
|
6270.0000 -207.34554 -196.33962 11.00592 2.96407 -195.94969 1030.19989
|
|
6275.0000 -206.40206 -195.21546 11.18661 2.98296 -195.58175 1024.62583
|
|
6280.0000 -207.53805 -198.38032 9.15773 2.94981 -196.22746 1010.56190
|
|
6285.0000 -209.65333 -197.74434 11.90899 2.89815 -197.23410 974.08310
|
|
6290.0000 -208.48732 -195.95760 12.52972 2.91996 -196.80912 976.13372
|
|
6295.0000 -205.73929 -195.09055 10.64874 3.04626 -194.34837 1057.19386
|
|
6300.0000 -207.96146 -196.33368 11.62778 2.96074 -196.01461 1014.12860
|
|
6305.0000 -209.79486 -199.40228 10.39258 2.88103 -197.56767 988.96449
|
|
6310.0000 -208.10191 -197.27001 10.83190 2.83994 -198.36825 950.70517
|
|
6315.0000 -205.93855 -193.73634 12.20221 2.98503 -195.54136 1025.45345
|
|
6320.0000 -207.01872 -196.68626 10.33245 3.03248 -194.61690 1032.24725
|
|
6325.0000 -207.48125 -197.95363 9.52762 2.88580 -197.47472 955.75699
|
|
6330.0000 -207.74957 -197.67936 10.07022 2.87708 -197.64464 943.61646
|
|
6335.0000 -209.68238 -198.53505 11.14733 2.86683 -197.84428 940.63395
|
|
6340.0000 -207.03818 -197.41292 9.62526 2.84182 -198.33151 939.36578
|
|
6345.0000 -205.51587 -194.84076 10.67512 2.97468 -195.74295 1026.32591
|
|
6350.0000 -210.29243 -197.81786 12.47457 2.94307 -196.35890 1033.56728
|
|
6355.0000 -208.86775 -198.58439 10.28336 2.81855 -198.78488 928.20367
|
|
6360.0000 -207.84737 -198.31979 9.52757 2.87353 -197.71368 974.85925
|
|
6365.0000 -207.66869 -195.39095 12.27773 2.92528 -196.70553 981.58933
|
|
6370.0000 -208.74041 -196.88305 11.85736 2.92553 -196.70064 1006.31201
|
|
6375.0000 -208.93892 -199.04395 9.89497 2.86453 -197.88912 963.75777
|
|
6380.0000 -207.42163 -198.42848 8.99315 2.85009 -198.17039 943.59756
|
|
6385.0000 -209.08134 -198.03126 11.05008 2.84875 -198.19651 950.92854
|
|
6390.0000 -208.17177 -197.93117 10.24060 2.91454 -196.91471 958.57741
|
|
6395.0000 -210.02834 -199.31881 10.70953 2.85927 -197.99157 931.36352
|
|
6400.0000 -207.19676 -197.22172 9.97504 2.84715 -198.22774 932.90619
|
|
6405.0000 -207.12985 -194.06985 13.06000 2.99500 -195.34704 1045.12969
|
|
6410.0000 -206.94307 -196.39473 10.54833 2.92920 -196.62919 1024.03440
|
|
6415.0000 -208.30715 -196.90767 11.39948 2.92405 -196.72937 1021.85700
|
|
6420.0000 -208.13638 -198.40441 9.73196 2.85093 -198.15404 967.49800
|
|
6425.0000 -208.93070 -197.49459 11.43610 2.88550 -197.48050 984.63908
|
|
6430.0000 -206.42541 -195.54564 10.87977 2.93995 -196.41957 993.33099
|
|
6435.0000 -206.35230 -194.53185 11.82046 2.92892 -196.63457 1011.36259
|
|
6440.0000 -207.70659 -197.90875 9.79784 2.96842 -195.86493 1001.34979
|
|
6445.0000 -207.83203 -196.85075 10.98129 2.90214 -197.15625 970.15117
|
|
6450.0000 -206.40264 -195.13780 11.26484 2.95148 -196.19499 1014.01491
|
|
6455.0000 -206.92790 -196.99880 9.92911 2.96116 -196.00646 1036.03369
|
|
6460.0000 -209.87300 -197.25377 12.61923 2.89458 -197.30369 983.60364
|
|
6465.0000 -206.92198 -194.51655 12.40544 2.94097 -196.39979 996.50814
|
|
6470.0000 -207.87477 -198.07935 9.79542 2.91657 -196.87519 988.94572
|
|
6475.0000 -208.91427 -197.93850 10.97577 2.81617 -198.83126 927.85228
|
|
6480.0000 -207.36517 -196.01001 11.35517 2.88899 -197.41254 971.71752
|
|
6485.0000 -206.82332 -196.95892 9.86440 2.89335 -197.32756 966.42111
|
|
6490.0000 -206.61173 -195.39182 11.21990 2.92218 -196.76591 991.66741
|
|
6495.0000 -204.93745 -195.68868 9.24877 2.95790 -196.06993 982.72117
|
|
6500.0000 -207.96278 -197.63512 10.32766 2.94984 -196.22693 1008.90980
|
|
MELTING PROCESS: loop number 27 T-loop= 1007.0000000000000
|
|
main_MD> interactions number 27 at Temperature= 1007.0000000000000
|
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -3.30922 -0.91465 -1.28339
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|
force_rgl> df(natom) 2.61599 1.00691 3.33966
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|
6505.0000 -208.29655 -198.10491 10.19164 2.92485 -196.71381 979.09498
|
|
6510.0000 -206.25533 -195.50223 10.75309 2.89222 -197.34962 960.14919
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|
6515.0000 -208.64368 -198.04717 10.59651 2.90748 -197.05234 979.09365
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|
6520.0000 -206.90412 -196.75580 10.14832 2.91138 -196.97625 974.48919
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|
6525.0000 -207.61110 -195.81720 11.79390 2.93404 -196.53489 1009.34593
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|
6530.0000 -209.81760 -199.24872 10.56888 2.86743 -197.83251 952.41660
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|
6535.0000 -207.47569 -198.28829 9.18740 2.81048 -198.94218 903.93590
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|
6540.0000 -207.29355 -194.85330 12.44025 2.85378 -198.09860 935.87413
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|
6545.0000 -205.37289 -194.84348 10.52941 3.02105 -194.83963 1040.58005
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|
6550.0000 -207.40798 -196.43570 10.97228 3.01870 -194.88542 1043.67438
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|
6555.0000 -205.89063 -195.71140 10.17923 2.94159 -196.38764 994.57951
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|
6560.0000 -207.61229 -196.84002 10.77227 2.93002 -196.61313 1015.21944
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|
6565.0000 -207.97843 -193.86828 14.11015 2.94036 -196.41174 986.52955
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|
6570.0000 -206.76641 -194.73318 12.03324 3.05740 -194.13140 1104.57523
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|
6575.0000 -205.31485 -193.84868 11.46617 3.06356 -194.01141 1050.13753
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|
6580.0000 -208.60785 -194.86165 13.74620 3.03919 -194.48620 1074.14079
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|
6585.0000 -206.75527 -196.27745 10.47782 2.98894 -195.46518 1056.61497
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|
6590.0000 -206.22606 -195.63766 10.58840 2.97459 -195.74479 1011.29094
|
|
6595.0000 -205.33687 -194.13391 11.20296 2.98851 -195.47360 1057.02996
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|
6600.0000 -207.51474 -197.42419 10.09055 2.92723 -196.66739 1003.63710
|
|
6605.0000 -207.52985 -196.28166 11.24819 2.92048 -196.79901 1006.07657
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|
6610.0000 -206.72704 -196.01780 10.70924 2.98873 -195.46933 1032.63669
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|
6615.0000 -209.24288 -196.69485 12.54803 2.94595 -196.30268 1003.78251
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|
6620.0000 -207.96957 -197.15547 10.81410 2.91833 -196.84083 986.14899
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|
6625.0000 -208.20283 -197.18185 11.02098 2.94478 -196.32562 1008.05667
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|
6630.0000 -208.42772 -197.01608 11.41164 2.89065 -197.38028 973.34497
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|
6635.0000 -209.06326 -197.40158 11.66169 2.93388 -196.53797 979.95790
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|
6640.0000 -208.28312 -196.15767 12.12546 2.91635 -196.87950 990.70001
|
|
6645.0000 -205.55703 -194.58915 10.96788 2.94457 -196.32964 1002.95449
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|
6650.0000 -208.84536 -196.33303 12.51233 2.97908 -195.65720 1041.47417
|
|
6655.0000 -207.20748 -194.70210 12.50537 2.97997 -195.63992 1024.93093
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|
6660.0000 -207.21224 -195.38283 11.82941 2.97037 -195.82689 1006.76403
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|
6665.0000 -206.73571 -195.44719 11.28851 3.02329 -194.79598 1049.98140
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|
6670.0000 -206.24513 -195.31397 10.93116 3.00628 -195.12726 1047.93332
|
|
6675.0000 -207.62581 -196.40942 11.21639 2.95843 -196.05956 1031.42944
|
|
6680.0000 -206.44499 -195.19267 11.25232 3.00071 -195.23585 1041.19136
|
|
6685.0000 -207.27696 -195.72923 11.54774 2.99940 -195.26134 1041.75857
|
|
6690.0000 -206.75486 -194.98763 11.76724 2.96029 -196.02328 991.31150
|
|
6695.0000 -205.51320 -195.57316 9.94004 3.02213 -194.81857 1009.65404
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|
6700.0000 -206.84350 -194.74858 12.09492 2.98917 -195.46074 1031.58151
|
|
6705.0000 -208.57548 -197.94913 10.62636 2.98753 -195.49261 1021.98678
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|
6710.0000 -206.04590 -194.81635 11.22955 2.85591 -198.05711 946.57025
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|
6715.0000 -206.06446 -195.78405 10.28042 2.99291 -195.38791 1012.90361
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|
6720.0000 -208.87202 -196.95747 11.91454 2.93037 -196.60628 985.77278
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|
6725.0000 -207.24986 -196.33428 10.91558 2.94640 -196.29393 1026.24203
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|
6730.0000 -209.17092 -197.92292 11.24801 2.92286 -196.75256 975.13619
|
|
6735.0000 -206.39216 -196.13450 10.25766 2.85752 -198.02566 971.49028
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|
6740.0000 -208.23047 -197.89561 10.33486 2.87623 -197.66110 931.68787
|
|
6745.0000 -207.18947 -197.93663 9.25284 2.90999 -197.00348 979.53794
|
|
6750.0000 -206.97459 -195.94935 11.02524 2.89337 -197.32717 947.97552
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MELTING PROCESS: loop number 28 T-loop= 1032.0000000000000
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main_MD> interactions number 28 at Temperature= 1032.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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|
force_rgl> df(1) 1.93653 0.13218 2.08811
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|
force_rgl> df(natom) 0.93315 -2.78688 -0.44069
|
|
6755.0000 -207.95092 -196.26527 11.68565 2.97390 -195.75825 1020.64284
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|
6760.0000 -208.98031 -196.15229 12.82801 2.92490 -196.71291 994.89929
|
|
6765.0000 -208.21334 -196.61539 11.59795 2.91845 -196.83860 997.86081
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|
6770.0000 -207.27805 -195.33934 11.93871 2.97483 -195.74015 1019.52316
|
|
6775.0000 -205.38099 -196.11707 9.26392 2.95720 -196.08359 996.79978
|
|
6780.0000 -206.34240 -194.29005 12.05236 2.92670 -196.67782 982.41269
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|
6785.0000 -205.83494 -193.43606 12.39887 3.12975 -192.72161 1087.75025
|
|
6790.0000 -208.34845 -196.77746 11.57099 2.92650 -196.68167 988.62428
|
|
6795.0000 -207.52531 -196.33628 11.18903 2.87769 -197.63277 988.22780
|
|
6800.0000 -207.65489 -196.45539 11.19950 2.92939 -196.62535 1023.76516
|
|
6805.0000 -206.00708 -194.90209 11.10499 2.99366 -195.37315 1017.58918
|
|
6810.0000 -207.26050 -195.40477 11.85574 2.95961 -196.03656 1012.49905
|
|
6815.0000 -205.75983 -193.48078 12.27905 3.05554 -194.16764 1065.87733
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|
6820.0000 -207.13382 -195.72823 11.40559 3.00443 -195.16342 1046.77630
|
|
6825.0000 -205.85097 -194.23519 11.61578 2.97452 -195.74612 1012.64121
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|
6830.0000 -208.35481 -198.70855 9.64626 2.96395 -195.95196 998.06849
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|
6835.0000 -208.51947 -197.67311 10.84637 2.85071 -198.15842 932.59139
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|
6840.0000 -207.65323 -197.76987 9.88336 2.86188 -197.94076 972.26644
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|
6845.0000 -206.30517 -196.41444 9.89073 2.87071 -197.76878 926.60876
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|
6850.0000 -206.57561 -195.08444 11.49117 2.96566 -195.91878 984.50509
|
|
6855.0000 -206.50437 -195.96359 10.54078 2.97391 -195.75805 1050.78257
|
|
6860.0000 -207.41510 -193.42993 13.98518 3.05859 -194.10808 1068.22879
|
|
6865.0000 -208.19599 -197.01985 11.17614 3.03907 -194.48847 1036.05966
|
|
6870.0000 -207.49349 -197.66555 9.82794 2.92949 -196.62351 994.20335
|
|
6875.0000 -207.65366 -195.99216 11.66150 2.90777 -197.04663 971.07171
|
|
6880.0000 -208.43554 -196.92490 11.51064 2.95788 -196.07039 1015.55678
|
|
6885.0000 -206.81497 -193.20647 13.60851 2.97979 -195.64344 1037.01740
|
|
6890.0000 -208.25224 -194.96570 13.28655 3.06123 -194.05670 1060.33017
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|
6895.0000 -205.62626 -194.02141 11.60485 2.99609 -195.32580 1033.75446
|
|
6900.0000 -208.48483 -196.02280 12.46204 3.06380 -194.00663 1074.55781
|
|
6905.0000 -207.03980 -196.96118 10.07862 2.94823 -196.25826 999.69662
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|
6910.0000 -206.55793 -194.18868 12.36925 3.00555 -195.14160 1051.22058
|
|
6915.0000 -207.83877 -195.46566 12.37311 3.04482 -194.37634 1076.51563
|
|
6920.0000 -206.71346 -194.31625 12.39721 3.06063 -194.06832 1055.71400
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|
6925.0000 -205.35815 -193.20303 12.15512 3.06677 -193.94868 1094.75790
|
|
6930.0000 -207.09829 -197.34426 9.75403 2.96707 -195.89123 1009.28581
|
|
6935.0000 -207.95667 -195.78949 12.16718 2.94601 -196.30162 1006.87955
|
|
6940.0000 -209.56957 -199.06104 10.50853 2.88006 -197.58650 975.47501
|
|
6945.0000 -209.06958 -198.12631 10.94327 2.83644 -198.43639 948.22808
|
|
6950.0000 -207.98890 -199.10927 8.87964 2.79352 -199.27261 903.10335
|
|
6955.0000 -208.08943 -198.76929 9.32014 2.83166 -198.52950 919.03345
|
|
6960.0000 -208.46306 -196.17887 12.28420 2.89555 -197.28475 975.52019
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|
6965.0000 -206.15110 -195.08161 11.06950 2.99011 -195.44241 1028.93363
|
|
6970.0000 -206.01825 -193.69601 12.32224 3.02194 -194.82214 1053.29181
|
|
6975.0000 -208.03775 -194.40514 13.63260 3.04653 -194.34305 1052.94941
|
|
6980.0000 -207.12438 -195.73275 11.39163 2.99273 -195.39131 1034.50276
|
|
6985.0000 -206.17405 -195.94084 10.23321 2.99939 -195.26162 1035.64521
|
|
6990.0000 -205.88760 -193.59800 12.28961 3.02795 -194.70521 1065.16908
|
|
6995.0000 -206.44364 -194.66372 11.77991 3.01447 -194.96773 1055.67432
|
|
7000.0000 -206.48685 -193.64602 12.84083 3.04590 -194.35533 1091.71955
|
|
MELTING PROCESS: loop number 29 T-loop= 1057.0000000000000
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|
main_MD> interactions number 29 at Temperature= 1057.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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|
force_rgl> df(1) 0.36954 6.64450 3.95345
|
|
force_rgl> df(natom) -2.15136 -4.60020 0.69293
|
|
7005.0000 -209.15203 -196.71650 12.43553 3.06477 -193.98777 1086.80233
|
|
7010.0000 -206.63564 -194.54575 12.08989 2.99020 -195.44056 1038.66007
|
|
7015.0000 -206.46809 -194.07881 12.38927 3.03026 -194.66004 1070.43543
|
|
7020.0000 -205.32851 -191.67856 13.64995 3.11552 -192.99899 1100.16361
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|
7025.0000 -206.10768 -193.88400 12.22368 3.11072 -193.09254 1088.76765
|
|
7030.0000 -206.60058 -195.26298 11.33760 3.08391 -193.61477 1091.84299
|
|
7035.0000 -207.26284 -196.64496 10.61788 3.00409 -195.16998 1036.32453
|
|
7040.0000 -205.37616 -195.39544 9.98072 3.01389 -194.97910 1032.81546
|
|
7045.0000 -207.66940 -193.69032 13.97909 3.07733 -193.74294 1123.78299
|
|
7050.0000 -205.71453 -193.58211 12.13242 3.06407 -194.00140 1066.18631
|
|
7055.0000 -203.13715 -191.80965 11.32751 3.12365 -192.84059 1108.55082
|
|
7060.0000 -205.67209 -195.08784 10.58426 3.06176 -194.04636 1089.35893
|
|
7065.0000 -207.23351 -195.60012 11.63339 2.96510 -195.92970 1026.64655
|
|
7070.0000 -204.91493 -193.93543 10.97950 3.02821 -194.70004 1049.11303
|
|
7075.0000 -206.09339 -193.91993 12.17346 3.08571 -193.57970 1072.67384
|
|
7080.0000 -207.01255 -195.57536 11.43719 3.05100 -194.25605 1055.71151
|
|
7085.0000 -206.56557 -195.21801 11.34756 2.99513 -195.34464 1010.77576
|
|
7090.0000 -206.09237 -194.14385 11.94853 3.03834 -194.50273 1044.30138
|
|
7095.0000 -207.45511 -194.56450 12.89061 3.03656 -194.53734 1053.84362
|
|
7100.0000 -208.98507 -196.41600 12.56907 2.98213 -195.59794 1035.92499
|
|
7105.0000 -208.14661 -196.59880 11.54781 2.95914 -196.04573 1005.94493
|
|
7110.0000 -209.44780 -197.23259 12.21521 2.96553 -195.92132 1012.28381
|
|
7115.0000 -209.11035 -197.95204 11.15832 2.85758 -198.02452 946.17422
|
|
7120.0000 -206.91817 -196.89821 10.01997 2.94376 -196.34540 1011.09241
|
|
7125.0000 -206.56464 -195.82924 10.73541 2.95784 -196.07102 1015.08995
|
|
7130.0000 -204.21312 -193.40953 10.80360 3.01975 -194.86496 1037.53565
|
|
7135.0000 -207.37038 -195.32972 12.04066 3.10610 -193.18250 1117.74551
|
|
7140.0000 -205.32217 -195.03285 10.28933 3.01667 -194.92497 1043.01122
|
|
7145.0000 -208.72327 -196.82242 11.90084 2.98476 -195.54664 1041.69354
|
|
7150.0000 -208.10057 -196.65737 11.44320 2.91199 -196.96448 988.36624
|
|
7155.0000 -206.70730 -194.69658 12.01072 2.98488 -195.54429 1037.07996
|
|
7160.0000 -207.90699 -195.52905 12.37794 3.01330 -194.99050 1080.61456
|
|
7165.0000 -207.44632 -194.68032 12.76600 3.02501 -194.76231 1020.81017
|
|
7170.0000 -204.65987 -192.99065 11.66922 3.15767 -192.17773 1099.00224
|
|
7175.0000 -204.03891 -191.46088 12.57804 3.17080 -191.92194 1149.48810
|
|
7180.0000 -208.00602 -193.51204 14.49398 3.16611 -192.01332 1153.76647
|
|
7185.0000 -206.44630 -195.52075 10.92555 3.05811 -194.11750 1065.88292
|
|
7190.0000 -208.17901 -196.90470 11.27432 2.96929 -195.84800 1007.28666
|
|
7195.0000 -206.84332 -195.68101 11.16231 3.02245 -194.81220 1036.65078
|
|
7200.0000 -205.44309 -194.14072 11.30236 3.05182 -194.24004 1099.98306
|
|
7205.0000 -205.30703 -193.38730 11.91973 3.06461 -193.99076 1081.27333
|
|
7210.0000 -204.93957 -194.14470 10.79488 3.08294 -193.63366 1092.51578
|
|
7215.0000 -205.45346 -191.63798 13.81548 3.09154 -193.46618 1095.09939
|
|
7220.0000 -206.07572 -193.00376 13.07196 3.10716 -193.16176 1095.43217
|
|
7225.0000 -208.49469 -197.62602 10.86866 3.01257 -195.00469 1048.64846
|
|
7230.0000 -205.39098 -194.08066 11.31032 2.93274 -196.56010 999.11229
|
|
7235.0000 -207.58853 -194.82119 12.76734 3.02103 -194.83985 1058.57844
|
|
7240.0000 -205.68392 -195.36046 10.32346 3.02588 -194.74547 1030.92859
|
|
7245.0000 -208.18167 -197.42417 10.75750 2.98576 -195.52704 1046.09473
|
|
7250.0000 -205.43853 -193.98998 11.44855 2.91515 -196.90285 992.03974
|
|
MELTING PROCESS: loop number 30 T-loop= 1082.0000000000000
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|
main_MD> interactions number 30 at Temperature= 1082.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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|
force_rgl> df(1) -0.47142 -0.20393 1.31480
|
|
force_rgl> df(natom) -1.48945 1.72656 -0.77894
|
|
7255.0000 -205.65731 -193.30218 12.35513 3.07708 -193.74796 1090.16983
|
|
7260.0000 -204.81753 -194.00696 10.81057 3.09924 -193.31616 1108.81968
|
|
7265.0000 -204.44268 -192.99733 11.44535 3.02859 -194.69256 1038.00848
|
|
7270.0000 -207.23317 -194.78811 12.44506 3.08137 -193.66438 1095.12961
|
|
7275.0000 -207.78116 -196.35315 11.42801 3.00126 -195.22519 1056.25566
|
|
7280.0000 -205.41129 -193.30455 12.10674 3.00375 -195.17667 1055.23105
|
|
7285.0000 -206.09331 -193.22375 12.86956 3.10859 -193.13394 1107.19294
|
|
7290.0000 -206.60631 -192.77108 13.83523 3.10585 -193.18735 1122.62158
|
|
7295.0000 -202.92212 -190.60379 12.31833 3.12738 -192.76795 1096.43435
|
|
7300.0000 -204.60406 -191.85479 12.74927 3.22905 -190.78709 1190.71327
|
|
7305.0000 -202.42112 -190.23332 12.18780 3.23031 -190.76249 1183.01187
|
|
7310.0000 -204.88197 -192.08259 12.79938 3.17835 -191.77471 1165.49197
|
|
7315.0000 -204.95129 -193.44124 11.51005 3.16609 -192.01360 1133.55835
|
|
7320.0000 -204.55561 -190.73042 13.82519 3.16087 -192.11532 1160.51738
|
|
7325.0000 -203.66156 -190.37440 13.28716 3.21614 -191.03849 1183.96339
|
|
7330.0000 -204.74847 -192.40731 12.34116 3.19227 -191.50354 1174.70807
|
|
7335.0000 -205.37693 -191.30288 14.07406 3.23760 -190.62049 1210.92019
|
|
7340.0000 -204.91295 -192.20789 12.70506 3.20374 -191.28007 1177.87190
|
|
7345.0000 -205.14675 -190.24762 14.89913 3.15932 -192.14551 1129.16691
|
|
7350.0000 -204.78427 -191.61889 13.16537 3.21045 -191.14934 1132.77972
|
|
7355.0000 -205.28401 -193.05170 12.23231 3.14379 -192.44825 1118.69555
|
|
7360.0000 -206.15832 -193.10432 13.05401 3.04670 -194.33986 1060.80016
|
|
7365.0000 -207.71450 -197.01908 10.69542 2.93964 -196.42577 1005.25234
|
|
7370.0000 -206.89420 -196.53681 10.35738 2.91185 -196.96723 955.02038
|
|
7375.0000 -207.53591 -196.15572 11.38019 2.93793 -196.45911 1021.85127
|
|
7380.0000 -207.34913 -197.32128 10.02784 2.93479 -196.52028 1013.74362
|
|
7385.0000 -207.58107 -196.10374 11.47733 2.93896 -196.43902 1019.33911
|
|
7390.0000 -205.77405 -193.01790 12.75614 2.98808 -195.48192 1070.09650
|
|
7395.0000 -206.75861 -194.44525 12.31336 3.04761 -194.32202 1067.85934
|
|
7400.0000 -206.72407 -195.25157 11.47250 3.00504 -195.15140 1034.41779
|
|
7405.0000 -205.96030 -195.32261 10.63769 2.97047 -195.82497 1023.10663
|
|
7410.0000 -206.06277 -196.21123 9.85154 2.99688 -195.31049 1009.19308
|
|
7415.0000 -208.02981 -196.68893 11.34088 2.95357 -196.15431 1010.40081
|
|
7420.0000 -207.09946 -196.33055 10.76891 2.94930 -196.23748 1031.56844
|
|
7425.0000 -206.52773 -193.80149 12.72624 3.02457 -194.77098 1054.24006
|
|
7430.0000 -205.59630 -194.58586 11.01044 3.06842 -193.91670 1040.48631
|
|
7435.0000 -206.00907 -196.46724 9.54183 3.00878 -195.07866 999.80454
|
|
7440.0000 -207.24495 -195.75210 11.49285 2.95489 -196.12863 992.93326
|
|
7445.0000 -206.90290 -195.87257 11.03033 2.97819 -195.67465 1028.72327
|
|
7450.0000 -204.73776 -191.96295 12.77482 3.04956 -194.28412 1047.10655
|
|
7455.0000 -205.21853 -193.93516 11.28337 3.10600 -193.18452 1102.68393
|
|
7460.0000 -207.61346 -195.83467 11.77879 3.03190 -194.62815 1076.14837
|
|
7465.0000 -206.74797 -195.38629 11.36168 2.93999 -196.41896 989.99755
|
|
7470.0000 -207.84942 -195.80964 12.03978 2.99859 -195.27716 1063.15675
|
|
7475.0000 -205.23169 -193.16265 12.06904 3.05607 -194.15727 1061.45199
|
|
7480.0000 -204.55377 -193.95630 10.59748 3.09946 -193.31186 1107.94876
|
|
7485.0000 -205.09634 -192.78833 12.30801 3.07771 -193.73556 1069.34682
|
|
7490.0000 -204.73437 -193.65231 11.08206 3.11974 -192.91671 1117.76059
|
|
7495.0000 -204.83235 -193.32027 11.51207 3.03663 -194.53597 1065.03723
|
|
7500.0000 -204.88339 -193.48862 11.39477 3.08397 -193.61364 1110.09989
|
|
MELTING PROCESS: loop number 31 T-loop= 1107.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1107.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.66788 -2.11883 4.50202
|
|
force_rgl> df(natom) -4.11695 0.34787 -3.34575
|
|
7505.0000 -207.07660 -193.48216 13.59444 3.08313 -193.62993 1084.89006
|
|
7510.0000 -209.26398 -196.08342 13.18056 3.00411 -195.16969 1025.33551
|
|
7515.0000 -205.10750 -193.85229 11.25521 2.97357 -195.76464 1029.64039
|
|
7520.0000 -203.70895 -191.13755 12.57140 3.16832 -191.97030 1127.68114
|
|
7525.0000 -205.91832 -193.34724 12.57109 3.13855 -192.55026 1132.04525
|
|
7530.0000 -206.26940 -192.70562 13.56378 3.13786 -192.56360 1131.38411
|
|
7535.0000 -206.87225 -192.62565 14.24659 3.09077 -193.48115 1103.56265
|
|
7540.0000 -203.80730 -191.13106 12.67624 3.11697 -192.97064 1127.21527
|
|
7545.0000 -207.64170 -195.65310 11.98860 3.13139 -192.68973 1103.91162
|
|
7550.0000 -206.17019 -194.93533 11.23486 2.97867 -195.66518 1019.15435
|
|
7555.0000 -205.56794 -193.59641 11.97153 3.11698 -192.97041 1114.09977
|
|
7560.0000 -205.53887 -195.44690 10.09197 3.05435 -194.19081 1089.93240
|
|
7565.0000 -206.19415 -194.03298 12.16117 3.05037 -194.26822 1082.50623
|
|
7570.0000 -205.28699 -195.02690 10.26009 2.98996 -195.44529 1040.69239
|
|
7575.0000 -204.86346 -192.98092 11.88253 3.08511 -193.59146 1074.78020
|
|
7580.0000 -204.72901 -194.33226 10.39675 3.08328 -193.62706 1100.74865
|
|
7585.0000 -208.13196 -195.43339 12.69857 2.98316 -195.57780 1041.78058
|
|
7590.0000 -205.50776 -193.84842 11.65934 3.08831 -193.52907 1097.02069
|
|
7595.0000 -204.48014 -193.00787 11.47227 3.13789 -192.56308 1101.33835
|
|
7600.0000 -207.23029 -195.57233 11.65796 3.03430 -194.58147 1052.47361
|
|
7605.0000 -207.57376 -195.21471 12.35905 3.08636 -193.56718 1103.46082
|
|
7610.0000 -206.29762 -193.11925 13.17837 3.03334 -194.60001 1085.37954
|
|
7615.0000 -205.04864 -193.18139 11.86724 3.08380 -193.61706 1093.78971
|
|
7620.0000 -207.38419 -192.91084 14.47335 3.14151 -192.49258 1129.19406
|
|
7625.0000 -203.65701 -191.16278 12.49423 3.25256 -190.32889 1210.29408
|
|
7630.0000 -206.23236 -193.20641 13.02595 3.12204 -192.87202 1124.95350
|
|
7635.0000 -206.30184 -194.84365 11.45819 3.01167 -195.02234 1037.52172
|
|
7640.0000 -205.95547 -194.29179 11.66368 3.01217 -195.01263 1056.32166
|
|
7645.0000 -204.82619 -192.81208 12.01410 3.11615 -192.98670 1131.05902
|
|
7650.0000 -202.48042 -192.91747 9.56295 3.11185 -193.07046 1116.28599
|
|
7655.0000 -206.94040 -192.80733 14.13307 3.11919 -192.92746 1089.48362
|
|
7660.0000 -206.14535 -193.98981 12.15554 3.08604 -193.57330 1110.11063
|
|
7665.0000 -206.37836 -196.29388 10.08448 3.03375 -194.59215 1057.84026
|
|
7670.0000 -206.04386 -194.28963 11.75423 2.98638 -195.51505 1034.94731
|
|
7675.0000 -205.62309 -194.00347 11.61962 3.06219 -194.03802 1047.83308
|
|
7680.0000 -204.38340 -191.77964 12.60376 3.10445 -193.21455 1103.79390
|
|
7685.0000 -205.16503 -193.52938 11.63565 3.15269 -192.27470 1157.16958
|
|
7690.0000 -205.78785 -193.51500 12.27285 3.06786 -193.92756 1094.81283
|
|
7695.0000 -204.59629 -191.93230 12.66398 3.09988 -193.30358 1074.89972
|
|
7700.0000 -203.99431 -192.81415 11.18016 3.17782 -191.78514 1141.06794
|
|
7705.0000 -205.43135 -193.98368 11.44766 3.10078 -193.28612 1105.80688
|
|
7710.0000 -207.00069 -195.37963 11.62106 2.97618 -195.71386 1028.45116
|
|
7715.0000 -205.06479 -191.24899 13.81580 3.10078 -193.28614 1106.55878
|
|
7720.0000 -204.08519 -192.85738 11.22781 3.14843 -192.35769 1125.32620
|
|
7725.0000 -205.62202 -192.86457 12.75746 3.17013 -191.93503 1111.06265
|
|
7730.0000 -204.41567 -192.46472 11.95096 3.14758 -192.37426 1118.30096
|
|
7735.0000 -203.50258 -190.41980 13.08277 3.29960 -189.41250 1227.19116
|
|
7740.0000 -204.79198 -192.29069 12.50129 3.16390 -192.05644 1127.46264
|
|
7745.0000 -206.99121 -194.64126 12.34995 3.11311 -193.04585 1090.36122
|
|
7750.0000 -205.93604 -194.21601 11.72004 3.06519 -193.97948 1086.49628
|
|
MELTING PROCESS: loop number 32 T-loop= 1132.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1132.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.58094 3.03175 -2.17842
|
|
force_rgl> df(natom) 0.02630 -3.47492 1.17784
|
|
7755.0000 -205.07066 -193.05351 12.01714 3.08180 -193.65596 1105.17471
|
|
7760.0000 -206.90181 -192.40063 14.50118 3.06957 -193.89419 1064.21728
|
|
7765.0000 -204.23479 -192.13512 12.09967 3.20709 -191.21482 1150.57275
|
|
7770.0000 -202.45976 -188.58719 13.87257 3.13938 -192.53406 1161.06380
|
|
7775.0000 -202.49094 -189.35283 13.13811 3.31927 -189.02914 1209.93215
|
|
7780.0000 -204.40159 -191.16153 13.24007 3.25986 -190.18671 1189.54702
|
|
7785.0000 -204.38731 -190.16890 14.21841 3.21144 -191.13006 1162.92928
|
|
7790.0000 -201.37387 -189.31299 12.06088 3.20873 -191.18287 1157.44783
|
|
7795.0000 -203.53394 -187.93436 15.59958 3.35446 -188.34355 1244.25768
|
|
7800.0000 -202.83406 -189.97638 12.85768 3.30147 -189.37606 1235.30092
|
|
7805.0000 -201.93490 -189.92853 12.00637 3.22087 -190.94630 1204.58563
|
|
7810.0000 -205.37645 -193.68704 11.68941 3.14662 -192.39305 1119.84178
|
|
7815.0000 -205.54800 -194.11007 11.43793 3.05649 -194.14902 1085.08232
|
|
7820.0000 -207.30358 -195.97938 11.32420 2.98171 -195.60595 1026.39766
|
|
7825.0000 -207.82698 -193.31123 14.51575 3.03356 -194.59585 1066.62832
|
|
7830.0000 -205.58752 -193.76693 11.82059 3.12284 -192.85630 1156.59937
|
|
7835.0000 -205.89940 -194.37152 11.52788 3.05243 -194.22810 1049.73530
|
|
7840.0000 -205.25182 -192.04624 13.20558 3.15627 -192.20491 1126.32652
|
|
7845.0000 -203.73053 -192.49460 11.23593 3.21821 -190.99826 1189.37199
|
|
7850.0000 -205.13818 -194.56476 10.57342 3.13166 -192.68452 1155.93058
|
|
7855.0000 -202.19806 -189.63347 12.56459 3.15685 -192.19377 1108.28704
|
|
7860.0000 -205.25835 -191.18722 14.07113 3.24256 -190.52369 1218.66998
|
|
7865.0000 -205.70959 -192.36402 13.34557 3.16200 -192.09346 1141.37253
|
|
7870.0000 -206.53793 -193.94473 12.59321 3.14185 -192.48603 1125.58613
|
|
7875.0000 -204.52932 -193.93038 10.59895 3.08309 -193.63081 1090.02658
|
|
7880.0000 -204.76068 -193.73117 11.02950 3.05140 -194.24820 1084.12403
|
|
7885.0000 -204.74883 -194.23030 10.51852 3.03101 -194.64543 1057.34712
|
|
7890.0000 -205.46102 -192.44743 13.01358 2.98749 -195.49347 1038.55812
|
|
7895.0000 -206.15145 -193.06905 13.08240 3.15343 -192.26040 1135.46091
|
|
7900.0000 -206.52331 -193.86867 12.65463 3.04863 -194.30211 1076.83770
|
|
7905.0000 -206.76538 -192.48395 14.28144 3.11761 -192.95826 1136.38227
|
|
7910.0000 -205.90699 -194.58753 11.31945 3.02035 -194.85325 1064.69574
|
|
7915.0000 -203.41473 -190.00191 13.41282 3.11581 -192.99324 1081.80796
|
|
7920.0000 -202.88659 -189.83548 13.05112 3.33094 -188.80174 1262.51198
|
|
7925.0000 -204.54997 -192.40353 12.14645 3.20678 -191.22088 1159.94079
|
|
7930.0000 -204.62904 -191.93658 12.69246 3.19286 -191.49217 1139.89161
|
|
7935.0000 -203.33000 -191.91642 11.41359 3.19992 -191.35463 1158.63792
|
|
7940.0000 -206.71875 -193.85971 12.85905 3.15285 -192.27158 1159.28770
|
|
7945.0000 -204.40926 -191.07160 13.33766 3.13873 -192.54670 1131.40240
|
|
7950.0000 -204.78720 -189.30037 15.48683 3.27373 -189.91650 1194.98992
|
|
7955.0000 -205.83672 -193.00573 12.83098 3.18510 -191.64329 1181.70670
|
|
7960.0000 -205.85617 -194.63520 11.22097 3.07410 -193.80592 1066.66444
|
|
7965.0000 -207.33974 -194.00809 13.33165 3.07432 -193.80169 1092.53930
|
|
7970.0000 -206.52583 -192.48220 14.04362 3.15901 -192.15164 1137.19600
|
|
7975.0000 -205.24031 -191.52145 13.71886 3.21580 -191.04523 1210.85315
|
|
7980.0000 -205.07635 -191.14603 13.93032 3.19332 -191.48312 1190.74591
|
|
7985.0000 -207.20985 -194.02114 13.18871 3.10643 -193.17601 1110.05534
|
|
7990.0000 -207.36654 -195.20870 12.15784 2.99369 -195.37257 1043.04947
|
|
7995.0000 -208.27353 -195.49831 12.77522 3.02488 -194.76493 1059.27826
|
|
8000.0000 -204.91155 -193.82942 11.08212 3.00992 -195.05633 1056.31249
|
|
MELTING PROCESS: loop number 33 T-loop= 1157.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1157.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.43278 -1.65761 -0.02097
|
|
force_rgl> df(natom) 4.17288 -3.60742 6.41946
|
|
8005.0000 -205.73884 -194.40357 11.33528 3.09568 -193.38548 1094.10658
|
|
8010.0000 -205.10433 -193.12590 11.97843 3.17835 -191.77488 1137.59646
|
|
8015.0000 -204.29980 -191.66218 12.63762 3.17238 -191.89111 1149.58245
|
|
8020.0000 -204.29529 -189.40052 14.89477 3.27848 -189.82386 1201.88593
|
|
8025.0000 -204.25069 -191.93732 12.31336 3.27994 -189.79549 1223.44682
|
|
8030.0000 -203.27186 -189.41223 13.85963 3.21171 -191.12493 1148.83896
|
|
8035.0000 -206.51223 -193.50492 13.00730 3.25290 -190.32228 1211.83179
|
|
8040.0000 -204.64473 -192.54018 12.10456 3.13377 -192.64330 1070.24683
|
|
8045.0000 -204.25271 -192.01341 12.23930 3.15036 -192.32021 1123.58219
|
|
8050.0000 -203.85914 -191.98583 11.87331 3.14533 -192.41819 1139.73047
|
|
8055.0000 -205.15007 -191.71924 13.43083 3.16868 -191.96320 1145.08182
|
|
8060.0000 -203.36240 -188.59348 14.76892 3.26030 -190.17811 1212.42182
|
|
8065.0000 -201.86577 -188.40283 13.46295 3.32582 -188.90161 1244.33545
|
|
8070.0000 -203.23540 -190.23363 13.00177 3.27779 -189.83744 1197.30904
|
|
8075.0000 -204.07328 -190.89014 13.18314 3.21163 -191.12641 1128.66570
|
|
8080.0000 -204.66338 -192.40055 12.26282 3.14820 -192.36215 1127.50039
|
|
8085.0000 -205.84309 -193.15216 12.69093 3.09659 -193.36768 1105.91501
|
|
8090.0000 -204.81822 -193.55423 11.26399 3.16305 -192.07293 1138.47126
|
|
8095.0000 -203.71206 -191.60577 12.10629 3.19251 -191.49892 1181.56198
|
|
8100.0000 -206.77307 -194.04590 12.72717 3.15424 -192.24449 1136.38800
|
|
8105.0000 -206.51920 -194.21877 12.30043 3.03569 -194.55438 1055.42153
|
|
8110.0000 -206.59622 -194.10199 12.49423 3.05359 -194.20562 1065.22862
|
|
8115.0000 -205.56475 -194.65290 10.91185 3.05140 -194.24824 1086.90350
|
|
8120.0000 -205.53382 -194.97425 10.55957 2.98603 -195.52190 1020.09374
|
|
8125.0000 -205.51237 -193.30296 12.20941 3.07323 -193.82300 1065.18707
|
|
8130.0000 -204.60373 -192.02187 12.58186 3.09629 -193.37353 1099.70667
|
|
8135.0000 -203.87460 -191.18201 12.69259 3.11840 -192.94282 1122.06172
|
|
8140.0000 -203.65110 -192.02154 11.62956 3.22521 -190.86183 1180.81161
|
|
8145.0000 -203.13616 -189.13281 14.00335 3.24661 -190.44482 1180.94625
|
|
8150.0000 -204.60319 -191.07046 13.53273 3.22128 -190.93841 1181.50843
|
|
8155.0000 -204.61722 -191.74449 12.87273 3.21562 -191.04866 1177.26237
|
|
8160.0000 -206.80587 -192.09783 14.70804 3.23556 -190.66019 1208.26081
|
|
8165.0000 -205.43013 -193.40908 12.02105 3.08357 -193.62143 1090.76715
|
|
8170.0000 -204.03626 -193.84387 10.19239 3.03496 -194.56858 1069.03986
|
|
8175.0000 -208.04255 -195.10489 12.93766 3.05543 -194.16968 1079.79106
|
|
8180.0000 -205.88401 -192.98160 12.90240 3.08787 -193.53762 1106.44470
|
|
8185.0000 -205.04826 -193.77613 11.27213 3.11358 -193.03666 1100.12794
|
|
8190.0000 -207.48199 -195.29161 12.19037 3.08664 -193.56164 1086.66214
|
|
8195.0000 -204.94517 -191.71029 13.23488 3.11124 -193.08235 1132.07367
|
|
8200.0000 -204.71119 -191.10258 13.60861 3.23488 -190.67331 1211.67112
|
|
8205.0000 -207.73085 -192.58510 15.14575 3.18205 -191.70277 1166.08845
|
|
8210.0000 -205.67815 -192.68127 12.99688 3.05136 -194.24907 1065.35675
|
|
8215.0000 -206.28438 -193.97839 12.30599 3.08834 -193.52850 1094.19913
|
|
8220.0000 -204.43418 -191.63693 12.79725 3.15884 -192.15491 1164.86247
|
|
8225.0000 -205.78091 -191.93934 13.84157 3.20843 -191.18872 1179.39727
|
|
8230.0000 -204.07062 -192.77243 11.29819 3.12652 -192.78466 1092.40611
|
|
8235.0000 -203.24140 -190.51464 12.72675 3.16939 -191.94938 1119.17687
|
|
8240.0000 -204.30531 -192.38964 11.91567 3.21093 -191.14006 1163.58504
|
|
8245.0000 -203.54727 -191.23170 12.31557 3.13277 -192.66278 1135.34585
|
|
8250.0000 -201.80506 -188.43984 13.36522 3.21769 -191.00841 1126.08117
|
|
MELTING PROCESS: loop number 34 T-loop= 1182.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1182.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.80026 1.36032 -3.29938
|
|
force_rgl> df(natom) 1.67499 3.97978 -3.07107
|
|
8255.0000 -201.98954 -187.41377 14.57577 3.40404 -187.37750 1273.71870
|
|
8260.0000 -207.25323 -192.47846 14.77478 3.28270 -189.74167 1192.05866
|
|
8265.0000 -206.41428 -193.51895 12.89533 3.08042 -193.68292 1082.45643
|
|
8270.0000 -206.26848 -193.19848 13.07001 3.07595 -193.76984 1100.44138
|
|
8275.0000 -207.93235 -197.90098 10.03137 2.98211 -195.59822 1033.76217
|
|
8280.0000 -206.06695 -193.94204 12.12491 2.96797 -195.87368 1030.91238
|
|
8285.0000 -206.40843 -194.48845 11.91998 3.05885 -194.10301 1083.23955
|
|
8290.0000 -207.72585 -194.66843 13.05742 3.02542 -194.75448 1033.84881
|
|
8295.0000 -206.28033 -192.34028 13.94005 3.10481 -193.20768 1092.70717
|
|
8300.0000 -201.83520 -188.87981 12.95539 3.25922 -190.19914 1251.85644
|
|
8305.0000 -202.01418 -188.17762 13.83656 3.36198 -188.19698 1269.00696
|
|
8310.0000 -204.84176 -190.50662 14.33513 3.28942 -189.61073 1213.46198
|
|
8315.0000 -203.59494 -190.07802 13.51692 3.26315 -190.12266 1195.20632
|
|
8320.0000 -203.83873 -190.38482 13.45391 3.24469 -190.48233 1222.26120
|
|
8325.0000 -203.97912 -193.46104 10.51808 3.13566 -192.60656 1112.77699
|
|
8330.0000 -204.15598 -192.55056 11.60541 3.17613 -191.81808 1135.06032
|
|
8335.0000 -203.10653 -190.21236 12.89418 3.20842 -191.18904 1164.56035
|
|
8340.0000 -206.20087 -195.19708 11.00378 3.12014 -192.90903 1115.22955
|
|
8345.0000 -205.44603 -193.00272 12.44331 3.04580 -194.35739 1038.26732
|
|
8350.0000 -206.97592 -194.05921 12.91670 3.02413 -194.77959 1059.32915
|
|
8355.0000 -203.92539 -193.25391 10.67148 3.13597 -192.60061 1134.69618
|
|
8360.0000 -205.20241 -192.64032 12.56210 3.07944 -193.70199 1098.27180
|
|
8365.0000 -202.75926 -189.38283 13.37643 3.22334 -190.89830 1190.27241
|
|
8370.0000 -205.56464 -191.89091 13.67373 3.29846 -189.43463 1217.45890
|
|
8375.0000 -205.79842 -191.16263 14.63579 3.18287 -191.68681 1180.67857
|
|
8380.0000 -205.30256 -192.96415 12.33842 3.16528 -192.02953 1148.68259
|
|
8385.0000 -203.73382 -189.66628 14.06753 3.14827 -192.36080 1148.15183
|
|
8390.0000 -202.89979 -190.19144 12.70835 3.30406 -189.32552 1205.42047
|
|
8395.0000 -201.34914 -185.92970 15.41944 3.34967 -188.43699 1258.62392
|
|
8400.0000 -203.16089 -189.52347 13.63742 3.32876 -188.84439 1241.15998
|
|
8405.0000 -204.85548 -191.34562 13.50986 3.27124 -189.96505 1226.67727
|
|
8410.0000 -207.68274 -193.58486 14.09788 3.20830 -191.19128 1189.51851
|
|
8415.0000 -203.95960 -191.89941 12.06019 3.16873 -191.96220 1169.88222
|
|
8420.0000 -202.93743 -188.84883 14.08859 3.22141 -190.93580 1155.18064
|
|
8425.0000 -203.00962 -190.30248 12.70714 3.24092 -190.55571 1151.59452
|
|
8430.0000 -202.08033 -188.17231 13.90803 3.29739 -189.45560 1188.37099
|
|
8435.0000 -203.17103 -188.91046 14.26058 3.34004 -188.62459 1251.98322
|
|
8440.0000 -205.80637 -193.25139 12.55499 3.21497 -191.06135 1156.95614
|
|
8445.0000 -201.59393 -188.79081 12.80313 3.23209 -190.72779 1174.23303
|
|
8450.0000 -201.96669 -188.03230 13.93438 3.30888 -189.23165 1226.93532
|
|
8455.0000 -202.52508 -188.53456 13.99052 3.39739 -187.50724 1244.83112
|
|
8460.0000 -203.16493 -192.67706 10.48787 3.22102 -190.94351 1137.59381
|
|
8465.0000 -201.07208 -188.07408 12.99800 3.22030 -190.95739 1185.63011
|
|
8470.0000 -203.29105 -188.48642 14.80463 3.37712 -187.90214 1266.02556
|
|
8475.0000 -202.60754 -190.53811 12.06943 3.28609 -189.67564 1226.73705
|
|
8480.0000 -203.89466 -191.91559 11.97907 3.17403 -191.85900 1134.76829
|
|
8485.0000 -204.48446 -190.06829 14.41617 3.20298 -191.29493 1153.80060
|
|
8490.0000 -199.55985 -188.87593 10.68392 3.26607 -190.06578 1197.33511
|
|
8495.0000 -201.79601 -189.38686 12.40914 3.33330 -188.75592 1212.50139
|
|
8500.0000 -203.08277 -189.91061 13.17215 3.25528 -190.27589 1194.34713
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 15 [min], 43.0140857 [s].
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|
main_MD> Deallocating global variables
|