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_55.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 = 55 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: 55 5500
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main_MD> Size of nv and nvoiz: 55 5500
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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 = 55
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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> 2.3317128476643682E-002 -0.11175967530629936 -0.10831892605322947 initial drift of cluster / NP1 for coalescence
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init> 0.37129816737594412 0.35681608458227732 0.33797269700575039 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9592268777704576E-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) -1.83468 -1.97703 -1.03054
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force_rgl> df(natom) 1.38194 -0.90216 -0.66797
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preparo> THERMALIZATION PROCESS AT 333.44187872941490
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -136.43660103876010 2.3504257780958864 -138.78702681685598 3.8393298219310817E-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= 358.00000000000000
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main_MD> interactions number 1 at Temperature= 358.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.71150 -0.83026 -0.77419
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force_rgl> df(natom) 0.72971 0.81912 -0.54043
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5.0000 -139.22045 -136.06245 3.15800 1.78961 -136.36788 354.94559
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10.0000 -138.43954 -135.50742 2.93211 1.84977 -135.49777 417.81726
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15.0000 -138.95292 -136.75836 2.19456 1.79298 -136.31916 360.09263
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20.0000 -139.06144 -136.93660 2.12483 1.74530 -137.00871 317.46880
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25.0000 -139.04491 -136.97205 2.07286 1.73231 -137.19661 299.23811
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30.0000 -139.15003 -136.27551 2.87452 1.77230 -136.61826 339.68999
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35.0000 -139.21453 -136.52286 2.69167 1.78793 -136.39222 357.68073
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40.0000 -139.13116 -136.43198 2.69918 1.77754 -136.54247 347.79352
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45.0000 -139.26601 -136.58480 2.68122 1.78061 -136.49803 347.25339
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50.0000 -139.03752 -136.48614 2.55138 1.77066 -136.64186 334.60549
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55.0000 -138.85986 -136.49185 2.36801 1.78655 -136.41208 350.41768
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60.0000 -138.85951 -136.56655 2.29296 1.79607 -136.27439 358.84717
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65.0000 -139.45767 -136.93907 2.51860 1.76727 -136.69094 326.54976
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70.0000 -138.75180 -136.51944 2.23236 1.74933 -136.95041 310.84369
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75.0000 -139.04346 -136.71004 2.33342 1.75285 -136.89944 314.44352
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80.0000 -138.69631 -135.95513 2.74117 1.78635 -136.41495 353.04459
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85.0000 -138.90592 -136.74319 2.16273 1.79465 -136.29493 356.97350
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90.0000 -138.78379 -136.39197 2.39182 1.77489 -136.58077 339.11535
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95.0000 -138.99163 -135.98141 3.01022 1.80176 -136.19208 360.78075
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100.0000 -138.76849 -136.15482 2.61367 1.81885 -135.94497 378.85412
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105.0000 -138.74810 -136.21584 2.53226 1.80004 -136.21707 363.74953
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110.0000 -138.89925 -135.77525 3.12399 1.82635 -135.83645 384.24623
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115.0000 -138.99457 -136.40456 2.59001 1.81208 -136.04285 372.40010
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120.0000 -138.80077 -136.24736 2.55342 1.77380 -136.59651 338.93912
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125.0000 -138.47261 -135.58852 2.88409 1.81151 -136.05111 369.74795
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130.0000 -138.72681 -136.09301 2.63380 1.84315 -135.59351 410.69001
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135.0000 -138.49824 -135.96848 2.52976 1.81669 -135.97620 399.59565
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140.0000 -139.08990 -135.88302 3.20688 1.80796 -136.10251 390.62964
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145.0000 -139.00612 -136.55578 2.45035 1.81197 -136.04455 392.80783
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150.0000 -139.09855 -136.23800 2.86055 1.79350 -136.31156 378.40598
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155.0000 -138.96631 -136.60857 2.35774 1.78695 -136.40635 364.48018
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160.0000 -139.16703 -136.62125 2.54578 1.75568 -136.85861 336.94163
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165.0000 -139.54206 -137.06349 2.47857 1.75180 -136.91471 340.08803
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170.0000 -139.34630 -136.93779 2.40850 1.75374 -136.88666 338.79576
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175.0000 -139.30599 -136.81359 2.49240 1.73721 -137.12565 323.39790
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180.0000 -138.74804 -135.57041 3.17763 1.79588 -136.27719 375.55425
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185.0000 -139.12541 -136.61637 2.50904 1.83163 -135.76009 411.88619
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190.0000 -139.47336 -137.20279 2.27057 1.75977 -136.79937 344.78373
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195.0000 -139.13963 -136.30607 2.83356 1.75273 -136.90128 337.24443
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200.0000 -139.00431 -136.65664 2.34767 1.79585 -136.27766 378.47994
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205.0000 -138.66780 -135.78361 2.88419 1.80244 -136.18231 384.10159
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210.0000 -139.21994 -136.17708 3.04286 1.83352 -135.73277 414.53947
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215.0000 -139.54158 -136.71114 2.83044 1.76296 -136.75324 354.31578
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220.0000 -139.50517 -137.47785 2.02732 1.73490 -137.15917 317.53480
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225.0000 -138.85046 -136.28046 2.57000 1.78714 -136.40365 372.28234
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230.0000 -139.28720 -136.70882 2.57838 1.78800 -136.39119 369.79865
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235.0000 -139.02932 -136.59796 2.43136 1.76904 -136.66530 356.04435
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240.0000 -139.05304 -136.51188 2.54116 1.80099 -136.20334 382.45269
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245.0000 -139.64031 -137.16021 2.48010 1.75761 -136.83069 342.49586
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250.0000 -139.55203 -137.32374 2.22829 1.73339 -137.18093 320.52152
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MELTING PROCESS: loop number 2 T-loop= 383.00000000000000
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main_MD> interactions number 2 at Temperature= 383.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.27131 4.61963 3.92579
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force_rgl> df(natom) -1.66049 1.40184 0.34617
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255.0000 -139.01502 -137.05980 1.95523 1.75597 -136.85444 341.77058
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260.0000 -139.12704 -136.46284 2.66421 1.77070 -136.64136 356.38248
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265.0000 -139.11808 -136.77645 2.34163 1.81578 -135.98936 405.09210
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270.0000 -138.99147 -136.94124 2.05024 1.75301 -136.89721 339.82373
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275.0000 -138.59627 -136.25060 2.34567 1.78187 -136.47982 367.09597
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280.0000 -139.79160 -136.41424 3.37736 1.76290 -136.75415 347.85476
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285.0000 -139.51106 -136.78896 2.72210 1.77504 -136.57863 360.18132
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290.0000 -138.94776 -136.56466 2.38310 1.74602 -136.99826 329.78822
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295.0000 -138.55664 -135.76091 2.79573 1.80877 -136.09072 392.85183
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300.0000 -138.82164 -135.70801 3.11363 1.82289 -135.88649 403.16088
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305.0000 -138.99488 -135.71314 3.28174 1.81631 -135.98176 397.56174
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310.0000 -138.82478 -136.40603 2.41875 1.78168 -136.48252 366.09062
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315.0000 -138.28627 -136.09255 2.19372 1.79772 -136.25050 377.72488
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320.0000 -139.23924 -136.04053 3.19871 1.79372 -136.30848 374.38630
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325.0000 -138.99865 -136.20041 2.79824 1.81049 -136.06587 400.04205
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330.0000 -139.30188 -136.47780 2.82409 1.77689 -136.55187 362.52093
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335.0000 -138.93022 -136.32274 2.60748 1.80068 -136.20783 384.52170
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340.0000 -138.97752 -136.59644 2.38107 1.78356 -136.45529 368.66013
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345.0000 -138.87276 -136.74758 2.12519 1.77959 -136.51270 366.68039
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350.0000 -138.58727 -136.01819 2.56907 1.77515 -136.57701 361.87791
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355.0000 -139.42409 -136.34064 3.08345 1.78050 -136.49968 369.19792
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360.0000 -138.68077 -136.30807 2.37270 1.80768 -136.10652 387.84518
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365.0000 -138.90214 -136.06151 2.84063 1.82450 -135.86329 406.94564
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370.0000 -138.52821 -135.83050 2.69771 1.79423 -136.30098 384.68454
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375.0000 -138.79028 -136.23179 2.55849 1.81300 -136.02952 403.10983
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380.0000 -138.92600 -135.99116 2.93484 1.82399 -135.87070 409.93452
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385.0000 -139.02362 -136.77740 2.24622 1.77494 -136.58004 360.78578
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390.0000 -139.06380 -136.34925 2.71455 1.79542 -136.28388 379.41354
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395.0000 -138.81875 -136.44841 2.37035 1.77866 -136.52618 360.14952
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400.0000 -138.21885 -135.62685 2.59199 1.79010 -136.36074 373.86010
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405.0000 -138.64051 -135.54945 3.09106 1.83693 -135.68347 419.50841
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410.0000 -138.47708 -135.30201 3.17507 1.84175 -135.61377 423.80849
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415.0000 -138.37793 -135.71424 2.66369 1.84348 -135.58880 420.44164
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420.0000 -138.98206 -136.12756 2.85450 1.82923 -135.79480 415.40622
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425.0000 -138.46726 -135.55852 2.90874 1.82461 -135.86174 411.09936
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430.0000 -138.46128 -135.82908 2.63219 1.85132 -135.47541 429.63698
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435.0000 -138.97598 -136.00347 2.97251 1.81917 -135.94030 400.98678
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440.0000 -138.58052 -135.86931 2.71121 1.80660 -136.12209 391.83566
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445.0000 -138.90796 -136.45254 2.45542 1.78503 -136.43412 363.35043
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450.0000 -138.78973 -135.77128 3.01845 1.82719 -135.82441 431.27620
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455.0000 -139.06767 -136.16196 2.90571 1.79458 -136.29593 415.36083
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460.0000 -139.76205 -137.30302 2.45903 1.76364 -136.74350 383.10596
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465.0000 -139.33957 -136.66410 2.67547 1.74541 -137.00713 370.53005
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470.0000 -139.05329 -136.06051 2.99279 1.76379 -136.74125 384.07722
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475.0000 -139.54304 -136.54145 3.00158 1.78439 -136.44338 402.93303
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480.0000 -139.08460 -136.14792 2.93668 1.79792 -136.24767 421.03665
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485.0000 -139.36891 -136.67118 2.69774 1.77859 -136.52727 398.54951
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490.0000 -139.00038 -136.05629 2.94409 1.80925 -136.08376 429.57027
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495.0000 -139.37604 -136.10748 3.26856 1.80599 -136.13099 426.34511
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500.0000 -139.47575 -136.69841 2.77735 1.76767 -136.68519 392.55778
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MELTING PROCESS: loop number 3 T-loop= 408.00000000000000
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main_MD> interactions number 3 at Temperature= 408.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.05232 0.15302 -0.85760
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force_rgl> df(natom) -2.15347 0.53280 0.13213
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505.0000 -139.18469 -136.14733 3.03737 1.78399 -136.44920 409.70850
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510.0000 -139.55879 -136.92058 2.63821 1.78796 -136.39177 404.25640
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515.0000 -138.59287 -135.72584 2.86703 1.77007 -136.65039 391.50883
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520.0000 -139.24917 -136.27765 2.97152 1.83388 -135.72762 446.00700
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525.0000 -139.03696 -136.05879 2.97817 1.81264 -136.03474 430.04845
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530.0000 -139.60404 -136.65220 2.95184 1.79160 -136.33904 411.43139
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535.0000 -139.06937 -136.52454 2.54483 1.77491 -136.58045 397.29002
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540.0000 -138.82942 -135.84193 2.98748 1.81929 -135.93865 435.47638
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545.0000 -138.97584 -136.21143 2.76441 1.80349 -136.16713 425.32761
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550.0000 -139.49698 -136.54123 2.95575 1.79642 -136.26941 418.43921
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555.0000 -139.11433 -136.48124 2.63309 1.78812 -136.38947 406.59490
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560.0000 -138.71672 -136.28938 2.42734 1.79902 -136.23177 418.29654
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565.0000 -139.72539 -137.02690 2.69849 1.75434 -136.87800 376.73670
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570.0000 -138.50069 -135.55960 2.94108 1.80152 -136.19564 416.91569
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|
575.0000 -139.02078 -135.53356 3.48722 1.83556 -135.70326 456.30886
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|
580.0000 -139.07824 -136.15614 2.92210 1.84807 -135.52232 467.37927
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|
585.0000 -139.35343 -136.66880 2.68463 1.77956 -136.51316 403.57719
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|
590.0000 -139.52284 -136.67118 2.85166 1.76454 -136.73049 387.87231
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|
595.0000 -139.66067 -136.64225 3.01842 1.76401 -136.73811 389.77710
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|
600.0000 -138.88353 -135.26616 3.61738 1.84081 -135.62733 457.65095
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|
605.0000 -138.70059 -135.73231 2.96828 1.84112 -135.62285 456.35653
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|
610.0000 -139.28378 -136.20622 3.07755 1.81782 -135.95991 434.00046
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|
615.0000 -139.39904 -136.44510 2.95394 1.78868 -136.38135 404.44277
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|
620.0000 -139.52726 -136.59597 2.93128 1.76477 -136.72717 387.85360
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|
625.0000 -139.52689 -136.37529 3.15160 1.78627 -136.41621 402.22110
|
|
630.0000 -139.10794 -136.06497 3.04297 1.80380 -136.16265 423.52883
|
|
635.0000 -139.58909 -136.68710 2.90199 1.79942 -136.22605 419.22127
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|
640.0000 -139.38925 -135.90878 3.48046 1.78625 -136.41645 402.08863
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|
645.0000 -139.16774 -136.42948 2.73826 1.78274 -136.46721 402.70199
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|
650.0000 -139.60048 -136.96351 2.63697 1.74858 -136.96129 368.81598
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|
655.0000 -138.78934 -136.03767 2.75167 1.77472 -136.58328 397.95996
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|
660.0000 -139.68838 -137.13893 2.54945 1.77962 -136.51237 403.61276
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|
665.0000 -139.68194 -137.21463 2.46731 1.74203 -137.05593 369.79727
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|
670.0000 -139.65464 -136.50942 3.14522 1.76279 -136.75571 384.08198
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|
675.0000 -139.29783 -136.68248 2.61535 1.78432 -136.44443 404.73288
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|
680.0000 -139.64323 -136.68751 2.95572 1.78622 -136.41693 408.50953
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|
685.0000 -139.40354 -137.04166 2.36189 1.75721 -136.83641 380.02148
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|
690.0000 -139.46133 -136.54555 2.91577 1.74765 -136.97464 370.75664
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|
695.0000 -139.62735 -137.05370 2.57364 1.76750 -136.68767 388.24475
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|
700.0000 -139.00147 -136.02270 2.97877 1.77336 -136.60287 397.91128
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|
705.0000 -139.42407 -137.00793 2.41614 1.76080 -136.78447 387.01396
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|
710.0000 -139.10951 -136.16469 2.94482 1.77981 -136.50963 405.18737
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|
715.0000 -138.96785 -136.00650 2.96135 1.79484 -136.29218 421.30924
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|
720.0000 -139.21601 -136.61234 2.60367 1.77272 -136.61210 393.75034
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|
725.0000 -139.50804 -136.60880 2.89924 1.77678 -136.55341 402.52068
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|
730.0000 -139.28530 -136.69778 2.58752 1.75161 -136.91740 375.36770
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|
735.0000 -138.69964 -136.48112 2.21853 1.76908 -136.66481 390.19927
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|
740.0000 -139.08467 -135.99492 3.08976 1.81542 -135.99465 436.78106
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|
745.0000 -139.43969 -136.67386 2.76583 1.79374 -136.30816 418.24936
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|
750.0000 -139.33401 -136.70972 2.62430 1.74822 -136.96639 372.90155
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MELTING PROCESS: loop number 4 T-loop= 433.00000000000000
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main_MD> interactions number 4 at Temperature= 433.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.32917 2.10490 1.59007
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|
force_rgl> df(natom) -0.27088 0.68078 1.87400
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|
755.0000 -138.93519 -136.12676 2.80844 1.76534 -136.71890 389.34499
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|
760.0000 -139.14393 -135.88782 3.25610 1.83217 -135.75235 451.89652
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|
765.0000 -139.74073 -136.72724 3.01349 1.78993 -136.36323 412.19511
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|
770.0000 -139.04702 -136.26399 2.78302 1.78823 -136.38777 410.84111
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|
775.0000 -139.62846 -137.24896 2.37950 1.76535 -136.71878 384.56843
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|
780.0000 -139.92669 -136.76274 3.16394 1.75756 -136.83138 381.84878
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|
785.0000 -138.86172 -135.52866 3.33306 1.80383 -136.16217 433.82961
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|
790.0000 -138.98108 -135.87994 3.10114 1.83816 -135.66578 452.22421
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|
795.0000 -138.87778 -136.08887 2.78891 1.79666 -136.26589 417.32672
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|
800.0000 -138.90030 -134.81639 4.08391 1.87057 -135.19691 482.46099
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|
805.0000 -138.65901 -135.16895 3.49006 1.87764 -135.09479 490.23930
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|
810.0000 -139.11250 -135.64160 3.47091 1.86450 -135.28480 489.39759
|
|
815.0000 -139.23208 -136.49235 2.73973 1.81317 -136.02712 431.40292
|
|
820.0000 -139.31463 -136.44891 2.86572 1.79893 -136.23309 414.14715
|
|
825.0000 -138.99891 -135.49731 3.50160 1.80081 -136.20588 421.68933
|
|
830.0000 -138.74700 -135.32922 3.41778 1.86551 -135.27019 479.39924
|
|
835.0000 -138.47593 -135.47729 2.99864 1.85835 -135.37371 477.80513
|
|
840.0000 -139.40070 -136.62292 2.77778 1.82404 -135.86986 442.69450
|
|
845.0000 -139.50065 -136.58186 2.91879 1.79001 -136.36208 408.53681
|
|
850.0000 -139.53149 -136.76534 2.76615 1.76237 -136.76181 388.26298
|
|
855.0000 -139.17573 -136.53642 2.63931 1.78127 -136.48852 397.53659
|
|
860.0000 -139.52351 -136.82609 2.69742 1.72062 -137.36562 344.73805
|
|
865.0000 -139.93153 -137.36865 2.56288 1.73458 -137.16379 363.48413
|
|
870.0000 -139.14746 -135.43489 3.71257 1.77643 -136.55849 396.78242
|
|
875.0000 -139.49167 -135.86653 3.62514 1.83215 -135.75267 449.68704
|
|
880.0000 -139.05748 -136.43243 2.62505 1.79440 -136.29853 412.75385
|
|
885.0000 -139.39312 -135.72323 3.66989 1.81932 -135.93818 435.60457
|
|
890.0000 -138.61783 -135.47060 3.14723 1.84917 -135.50652 469.69834
|
|
895.0000 -138.34376 -134.91963 3.42412 1.85707 -135.39225 474.33467
|
|
900.0000 -139.09474 -136.24507 2.84966 1.87246 -135.16970 487.04713
|
|
905.0000 -139.50955 -135.97117 3.53838 1.83424 -135.72243 451.71245
|
|
910.0000 -139.25852 -136.18945 3.06907 1.81769 -135.96173 435.86298
|
|
915.0000 -139.79566 -137.20561 2.59004 1.77195 -136.62323 395.05592
|
|
920.0000 -139.06874 -136.01303 3.05571 1.77868 -136.52586 399.12853
|
|
925.0000 -138.93871 -135.88195 3.05676 1.81123 -136.05515 435.83598
|
|
930.0000 -139.07471 -136.06755 3.00716 1.83078 -135.77242 450.41207
|
|
935.0000 -139.09148 -136.32899 2.76249 1.80570 -136.13519 429.10295
|
|
940.0000 -138.82579 -136.08208 2.74370 1.80238 -136.18311 423.01086
|
|
945.0000 -138.81983 -135.81531 3.00453 1.84159 -135.61615 460.85466
|
|
950.0000 -139.69315 -136.27382 3.41933 1.79809 -136.24527 414.76287
|
|
955.0000 -138.73711 -135.88929 2.84782 1.80993 -136.07396 427.93900
|
|
960.0000 -138.40889 -135.43577 2.97312 1.84648 -135.54538 461.79066
|
|
965.0000 -138.74789 -135.82100 2.92689 1.83898 -135.65391 459.40324
|
|
970.0000 -139.32182 -136.30783 3.01399 1.81009 -136.07163 428.94129
|
|
975.0000 -139.23217 -136.04879 3.18338 1.82143 -135.90764 436.66858
|
|
980.0000 -138.59009 -135.20866 3.38144 1.85842 -135.37270 476.07688
|
|
985.0000 -139.06897 -136.29077 2.77820 1.81898 -135.94305 434.45840
|
|
990.0000 -139.42939 -136.05670 3.37269 1.78227 -136.47395 403.41354
|
|
995.0000 -139.16952 -136.16486 3.00466 1.79172 -136.33740 409.23785
|
|
1000.0000 -139.47133 -135.73119 3.74014 1.83670 -135.68683 455.78355
|
|
MELTING PROCESS: loop number 5 T-loop= 458.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 458.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.14650 -1.07854 -1.51572
|
|
force_rgl> df(natom) -1.07149 -0.38159 -1.53608
|
|
1005.0000 -139.13031 -135.59874 3.53156 1.83593 -135.69802 453.49085
|
|
1010.0000 -138.60899 -135.07400 3.53498 1.84253 -135.60256 454.03122
|
|
1015.0000 -138.78207 -135.44785 3.33422 1.86835 -135.22914 479.43007
|
|
1020.0000 -139.18787 -135.62823 3.55964 1.83200 -135.75484 453.07669
|
|
1025.0000 -139.17720 -136.35403 2.82318 1.83650 -135.68965 454.86320
|
|
1030.0000 -139.10238 -135.69429 3.40809 1.80474 -136.14902 425.47243
|
|
1035.0000 -138.88893 -135.23552 3.65341 1.84162 -135.61562 456.37119
|
|
1040.0000 -138.36255 -135.39611 2.96643 1.88100 -135.04613 488.15865
|
|
1045.0000 -138.57638 -135.36122 3.21517 1.85404 -135.43605 460.06292
|
|
1050.0000 -139.11246 -135.84842 3.26404 1.85366 -135.44152 470.46302
|
|
1055.0000 -138.82438 -135.71557 3.10880 1.81272 -136.03365 430.87224
|
|
1060.0000 -139.08902 -136.00617 3.08285 1.81414 -136.01315 436.14926
|
|
1065.0000 -138.51162 -135.48168 3.02994 1.84098 -135.62486 457.32398
|
|
1070.0000 -138.16795 -135.12823 3.03971 1.84987 -135.49630 467.82130
|
|
1075.0000 -138.28190 -134.58296 3.69894 1.89315 -134.87047 506.50162
|
|
1080.0000 -139.31204 -135.54990 3.76214 1.84546 -135.56008 463.83670
|
|
1085.0000 -139.15095 -136.10871 3.04224 1.82204 -135.89878 436.40037
|
|
1090.0000 -138.78493 -135.03615 3.74878 1.84454 -135.57349 461.25221
|
|
1095.0000 -138.91882 -135.75325 3.16556 1.85379 -135.43972 468.36782
|
|
1100.0000 -138.92651 -136.37906 2.54745 1.80997 -136.07341 432.71196
|
|
1105.0000 -139.03658 -135.64645 3.39013 1.81234 -136.03919 431.86614
|
|
1110.0000 -138.57616 -135.23343 3.34272 1.86364 -135.29716 480.90278
|
|
1115.0000 -138.33574 -135.18449 3.15125 1.88591 -134.97512 498.80625
|
|
1120.0000 -139.13738 -136.04539 3.09199 1.81604 -135.98558 436.41746
|
|
1125.0000 -139.25417 -136.01869 3.23548 1.82619 -135.83889 440.16797
|
|
1130.0000 -139.76005 -136.24699 3.51306 1.80202 -136.18840 420.10608
|
|
1135.0000 -139.32248 -136.08573 3.23675 1.79249 -136.32615 414.67471
|
|
1140.0000 -139.19310 -136.75618 2.43692 1.80736 -136.11122 428.78846
|
|
1145.0000 -139.50858 -136.10259 3.40599 1.79814 -136.24448 418.36002
|
|
1150.0000 -139.02582 -136.23069 2.79513 1.80845 -136.09533 429.92047
|
|
1155.0000 -139.40525 -136.56995 2.83530 1.77980 -136.50980 410.43070
|
|
1160.0000 -138.79129 -136.02530 2.76599 1.81309 -136.02835 428.17061
|
|
1165.0000 -139.33686 -135.71499 3.62188 1.83020 -135.78078 449.25623
|
|
1170.0000 -139.04124 -135.68042 3.36081 1.83096 -135.76988 447.47332
|
|
1175.0000 -139.06674 -135.87246 3.19428 1.82113 -135.91206 441.65132
|
|
1180.0000 -138.29009 -134.81533 3.47477 1.87054 -135.19735 481.26199
|
|
1185.0000 -138.21663 -134.67805 3.53858 1.86874 -135.22351 478.32746
|
|
1190.0000 -138.51222 -134.48506 4.02715 1.92457 -134.41596 537.20961
|
|
1195.0000 -139.19786 -135.75328 3.44458 1.89239 -134.88147 500.23546
|
|
1200.0000 -139.45175 -136.14227 3.30948 1.80855 -136.09390 426.86318
|
|
1205.0000 -139.30353 -136.43336 2.87018 1.78668 -136.41023 407.37044
|
|
1210.0000 -139.00673 -135.95256 3.05416 1.83047 -135.77695 450.52430
|
|
1215.0000 -139.21117 -135.88155 3.32962 1.81533 -135.99586 437.85483
|
|
1220.0000 -139.03900 -135.94003 3.09897 1.80057 -136.20928 421.89754
|
|
1225.0000 -138.74134 -135.45817 3.28317 1.83311 -135.73869 460.47461
|
|
1230.0000 -137.92407 -134.26682 3.65725 1.88386 -135.00478 497.46096
|
|
1235.0000 -138.13688 -134.13033 4.00655 1.94060 -134.18416 545.56581
|
|
1240.0000 -139.28864 -135.25934 4.02931 1.87582 -135.12105 487.65985
|
|
1245.0000 -138.67963 -135.49061 3.18902 1.86540 -135.27172 480.17681
|
|
1250.0000 -138.83806 -135.78796 3.05010 1.83875 -135.65721 458.97035
|
|
MELTING PROCESS: loop number 6 T-loop= 483.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 483.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.55366 0.58769 -1.59356
|
|
force_rgl> df(natom) -0.08752 -1.11189 3.70882
|
|
1255.0000 -139.15334 -136.39127 2.76206 1.82099 -135.91410 445.95960
|
|
1260.0000 -138.83186 -135.92045 2.91141 1.81269 -136.03405 432.99946
|
|
1265.0000 -138.74731 -135.47329 3.27402 1.84995 -135.49515 463.19588
|
|
1270.0000 -137.79895 -134.46925 3.32969 1.87222 -135.17310 487.97858
|
|
1275.0000 -138.48263 -135.28500 3.19763 1.86491 -135.27886 478.08086
|
|
1280.0000 -138.85949 -135.32722 3.53227 1.86015 -135.34775 476.81564
|
|
1285.0000 -138.00756 -134.68878 3.31878 1.88382 -135.00541 492.20986
|
|
1290.0000 -137.50675 -134.17791 3.32884 1.89145 -134.89495 503.14453
|
|
1295.0000 -138.70352 -134.87386 3.82966 1.91663 -134.53079 526.87823
|
|
1300.0000 -138.09483 -134.59109 3.50374 1.88843 -134.93870 500.71384
|
|
1305.0000 -138.85739 -135.68573 3.17166 1.86687 -135.25053 485.11970
|
|
1310.0000 -139.26677 -135.67118 3.59559 1.80842 -136.09576 423.69004
|
|
1315.0000 -138.80315 -135.89202 2.91113 1.83774 -135.67180 451.82585
|
|
1320.0000 -138.34399 -135.10319 3.24080 1.85583 -135.41013 467.78843
|
|
1325.0000 -138.75586 -135.29262 3.46324 1.88165 -135.03678 495.50733
|
|
1330.0000 -138.43452 -135.36912 3.06540 1.84608 -135.55123 455.93468
|
|
1335.0000 -138.84392 -135.81255 3.03137 1.86048 -135.34296 478.94300
|
|
1340.0000 -138.85228 -136.11343 2.73885 1.82195 -135.90019 441.57860
|
|
1345.0000 -139.44718 -136.30407 3.14311 1.78025 -136.50319 401.19466
|
|
1350.0000 -139.25002 -136.50834 2.74168 1.80816 -136.09958 429.61565
|
|
1355.0000 -138.50302 -135.08252 3.42049 1.83125 -135.76560 443.89416
|
|
1360.0000 -138.63274 -135.09680 3.53594 1.85659 -135.39912 467.04622
|
|
1365.0000 -138.71183 -135.57825 3.13358 1.84806 -135.52251 462.03983
|
|
1370.0000 -138.70806 -134.69354 4.01452 1.85012 -135.49277 467.00412
|
|
1375.0000 -139.16670 -136.19552 2.97118 1.86715 -135.24643 488.68590
|
|
1380.0000 -138.47162 -135.53205 2.93957 1.80763 -136.10726 428.33847
|
|
1385.0000 -138.77859 -135.42945 3.34915 1.85728 -135.38925 470.70265
|
|
1390.0000 -138.50723 -135.49931 3.00791 1.84592 -135.55354 462.68476
|
|
1395.0000 -138.68024 -135.39596 3.28428 1.86826 -135.23040 484.78226
|
|
1400.0000 -138.33692 -135.33890 2.99802 1.85473 -135.42606 467.03165
|
|
1405.0000 -138.52326 -135.16713 3.35613 1.92184 -134.45545 528.56560
|
|
1410.0000 -138.22094 -134.99552 3.22543 1.87359 -135.15336 484.05312
|
|
1415.0000 -138.29848 -134.97054 3.32794 1.87654 -135.11061 488.32256
|
|
1420.0000 -137.93201 -134.35191 3.58010 1.91549 -134.54731 520.74367
|
|
1425.0000 -138.32870 -133.88113 4.44756 1.91186 -134.59987 519.98066
|
|
1430.0000 -138.78556 -135.26414 3.52142 1.90699 -134.67030 523.62461
|
|
1435.0000 -138.15585 -135.42782 2.72803 1.88851 -134.93755 498.77680
|
|
1440.0000 -138.62549 -135.11569 3.50980 1.86184 -135.32330 474.55597
|
|
1445.0000 -139.30457 -135.53704 3.76753 1.86232 -135.31635 473.29153
|
|
1450.0000 -139.02977 -135.50937 3.52040 1.85621 -135.40470 476.86116
|
|
1455.0000 -138.98515 -136.24712 2.73804 1.78715 -136.40343 407.39319
|
|
1460.0000 -138.21272 -135.17431 3.03841 1.83630 -135.69256 455.08035
|
|
1465.0000 -139.26106 -135.85673 3.40434 1.83673 -135.68634 454.86975
|
|
1470.0000 -138.58885 -135.01698 3.57187 1.86686 -135.25061 477.13966
|
|
1475.0000 -138.22079 -134.96551 3.25528 1.87825 -135.08593 491.99483
|
|
1480.0000 -137.99942 -134.85213 3.14729 1.90824 -134.65223 520.61365
|
|
1485.0000 -138.26245 -135.05176 3.21069 1.88039 -135.05490 492.58832
|
|
1490.0000 -139.10268 -135.23454 3.86815 1.85385 -135.43882 466.75602
|
|
1495.0000 -137.68666 -133.67017 4.01649 1.91107 -134.61130 510.10662
|
|
1500.0000 -138.59542 -134.55535 4.04008 1.93133 -134.31821 538.64845
|
|
MELTING PROCESS: loop number 7 T-loop= 508.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 508.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.35714 -2.16840 -0.46722
|
|
force_rgl> df(natom) 0.24995 1.33699 4.37395
|
|
1505.0000 -138.70675 -135.24750 3.45925 1.88962 -134.92149 500.80920
|
|
1510.0000 -138.67619 -135.06520 3.61099 1.85542 -135.41614 475.91252
|
|
1515.0000 -138.45410 -134.71348 3.74063 1.89476 -134.84707 507.91497
|
|
1520.0000 -137.75692 -134.07990 3.67702 1.93205 -134.30776 526.56336
|
|
1525.0000 -137.36694 -134.39741 2.96954 1.92233 -134.44839 525.00316
|
|
1530.0000 -138.15217 -134.68662 3.46555 1.93008 -134.33634 538.50038
|
|
1535.0000 -139.18390 -135.96310 3.22079 1.86281 -135.30927 478.02471
|
|
1540.0000 -139.22897 -136.40227 2.82670 1.79478 -136.29311 416.40062
|
|
1545.0000 -138.39699 -135.11737 3.27962 1.83333 -135.73558 445.18315
|
|
1550.0000 -138.16964 -134.60225 3.56739 1.89192 -134.88819 507.18105
|
|
1555.0000 -138.83836 -134.85571 3.98264 1.89664 -134.81992 510.64669
|
|
1560.0000 -138.34586 -134.69411 3.65175 1.89679 -134.81780 507.19301
|
|
1565.0000 -138.73274 -134.83050 3.90225 1.90962 -134.63227 519.43720
|
|
1570.0000 -138.26215 -134.26637 3.99578 1.93555 -134.25715 540.09968
|
|
1575.0000 -137.64041 -134.30961 3.33080 1.94271 -134.15366 546.56977
|
|
1580.0000 -139.20762 -135.76104 3.44658 1.88709 -134.95813 504.88996
|
|
1585.0000 -138.88246 -135.16857 3.71389 1.87609 -135.11720 485.97591
|
|
1590.0000 -137.93499 -134.68599 3.24900 1.87634 -135.11353 494.82833
|
|
1595.0000 -138.82387 -134.83006 3.99381 1.88236 -135.02642 492.51018
|
|
1600.0000 -138.77439 -135.58717 3.18723 1.90367 -134.71822 514.63232
|
|
1605.0000 -138.07192 -134.30190 3.77002 1.89129 -134.89738 504.84735
|
|
1610.0000 -138.42797 -134.82640 3.60157 1.90288 -134.72967 516.74021
|
|
1615.0000 -138.51457 -134.34658 4.16799 1.86963 -135.21064 484.98956
|
|
1620.0000 -137.98996 -133.67941 4.31055 1.97818 -133.64061 584.30684
|
|
1625.0000 -138.49179 -133.72837 4.76342 1.97873 -133.63277 574.26765
|
|
1630.0000 -137.72691 -134.27977 3.44714 1.95999 -133.90368 549.20800
|
|
1635.0000 -137.82853 -133.66149 4.16704 1.96651 -133.80942 572.19806
|
|
1640.0000 -137.90050 -134.28437 3.61613 1.96636 -133.81169 565.11409
|
|
1645.0000 -137.45216 -133.87622 3.57594 1.94963 -134.05353 550.98231
|
|
1650.0000 -137.37455 -133.93015 3.44441 1.96634 -133.81190 568.06112
|
|
1655.0000 -138.27532 -134.61786 3.65745 1.94200 -134.16388 547.07632
|
|
1660.0000 -138.55404 -134.44264 4.11139 1.92227 -134.44929 534.23776
|
|
1665.0000 -138.77327 -134.59046 4.18280 1.88044 -135.05429 495.64071
|
|
1670.0000 -138.94041 -134.99409 3.94633 1.90165 -134.74755 516.71360
|
|
1675.0000 -138.09557 -134.29349 3.80208 1.90525 -134.69542 527.24423
|
|
1680.0000 -138.21712 -134.88527 3.33185 1.91161 -134.60343 522.10110
|
|
1685.0000 -138.64248 -134.57564 4.06684 1.91574 -134.54364 532.72717
|
|
1690.0000 -138.68054 -134.80452 3.87602 1.87574 -135.12221 492.28456
|
|
1695.0000 -139.07384 -135.52330 3.55054 1.85917 -135.36184 476.22525
|
|
1700.0000 -138.50454 -135.27489 3.22965 1.86301 -135.30626 477.00344
|
|
1705.0000 -138.42367 -134.98265 3.44102 1.90733 -134.66534 512.85034
|
|
1710.0000 -139.12230 -135.33547 3.78683 1.88772 -134.94890 500.71706
|
|
1715.0000 -138.38199 -135.66802 2.71397 1.88409 -135.00150 499.31285
|
|
1720.0000 -138.80651 -135.24877 3.55773 1.86220 -135.31801 467.10719
|
|
1725.0000 -138.40667 -135.48037 2.92630 1.88884 -134.93270 504.42632
|
|
1730.0000 -138.72631 -135.27341 3.45290 1.87854 -135.08170 487.76019
|
|
1735.0000 -138.59658 -135.00636 3.59022 1.87641 -135.11252 492.86281
|
|
1740.0000 -138.25123 -134.89155 3.35967 1.86204 -135.32037 473.48200
|
|
1745.0000 -138.82968 -134.64758 4.18211 1.89184 -134.88940 510.81610
|
|
1750.0000 -138.41928 -134.25357 4.16571 1.88814 -134.94287 503.06102
|
|
MELTING PROCESS: loop number 8 T-loop= 533.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 533.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.37260 -2.73188 -3.53627
|
|
force_rgl> df(natom) 3.62425 -0.42896 1.13233
|
|
1755.0000 -138.24421 -133.83028 4.41393 1.93957 -134.19909 542.08038
|
|
1760.0000 -137.58976 -134.01199 3.57776 1.97320 -133.71266 570.15689
|
|
1765.0000 -137.46584 -133.80177 3.66407 1.97869 -133.63337 577.50970
|
|
1770.0000 -138.63872 -135.16966 3.46906 1.95271 -134.00905 561.87793
|
|
1775.0000 -138.02042 -134.13672 3.88370 1.88071 -135.05033 486.13535
|
|
1780.0000 -138.27056 -133.90929 4.36127 1.95524 -133.97244 554.73292
|
|
1785.0000 -137.55152 -133.23523 4.31630 2.00896 -133.19548 590.47540
|
|
1790.0000 -138.61535 -133.69415 4.92120 1.97684 -133.65999 580.54050
|
|
1795.0000 -138.97182 -135.24576 3.72606 1.92338 -134.43319 531.91660
|
|
1800.0000 -138.68319 -134.82653 3.85666 1.86888 -135.22148 486.18446
|
|
1805.0000 -138.51873 -134.52332 3.99541 1.96298 -133.86050 571.19151
|
|
1810.0000 -138.19343 -134.28679 3.90664 1.91173 -134.60168 525.19000
|
|
1815.0000 -138.66475 -134.99973 3.66502 1.90695 -134.67083 518.03751
|
|
1820.0000 -138.80921 -134.84234 3.96687 1.86165 -135.32601 475.37551
|
|
1825.0000 -138.62133 -134.70933 3.91201 1.92013 -134.48023 527.02105
|
|
1830.0000 -138.36817 -134.44822 3.91995 1.92797 -134.36677 541.10149
|
|
1835.0000 -138.71909 -135.22576 3.49333 1.90545 -134.69253 511.91723
|
|
1840.0000 -137.75269 -133.85012 3.90257 1.92065 -134.47273 529.01919
|
|
1845.0000 -137.10234 -133.69141 3.41093 1.93827 -134.21790 543.75256
|
|
1850.0000 -138.21442 -133.31126 4.90316 1.95458 -133.98203 559.64863
|
|
1855.0000 -137.83189 -133.90865 3.92325 1.99716 -133.36624 589.31009
|
|
1860.0000 -138.52874 -134.60736 3.92138 1.92166 -134.45809 532.62207
|
|
1865.0000 -138.40594 -133.99281 4.41313 1.94034 -134.18800 550.57580
|
|
1870.0000 -138.61103 -134.22012 4.39091 1.92765 -134.37143 541.51554
|
|
1875.0000 -138.79301 -134.10641 4.68660 1.93223 -134.30516 547.20515
|
|
1880.0000 -137.97973 -134.44589 3.53384 1.92672 -134.38487 531.31004
|
|
1885.0000 -138.17292 -133.84318 4.32974 1.94700 -134.09160 548.42521
|
|
1890.0000 -138.58114 -135.01102 3.57012 1.92971 -134.34174 539.97563
|
|
1895.0000 -137.88717 -134.04563 3.84154 1.93172 -134.31259 539.84424
|
|
1900.0000 -137.96091 -134.35990 3.60101 1.95776 -133.93603 557.16552
|
|
1905.0000 -137.28460 -133.50319 3.78141 1.92300 -134.43871 533.26201
|
|
1910.0000 -137.98032 -133.85341 4.12691 1.94462 -134.12601 552.21327
|
|
1915.0000 -138.17646 -134.27775 3.89871 1.96881 -133.77624 584.28178
|
|
1920.0000 -138.51913 -135.77672 2.74241 1.86525 -135.27386 491.65668
|
|
1925.0000 -139.44590 -136.02038 3.42552 1.83094 -135.77019 450.36234
|
|
1930.0000 -138.24884 -134.17576 4.07308 1.86436 -135.28676 484.54434
|
|
1935.0000 -137.73767 -134.31505 3.42262 1.93327 -134.29021 549.03227
|
|
1940.0000 -138.03061 -134.34817 3.68244 1.91459 -134.56034 524.84100
|
|
1945.0000 -138.04350 -134.50686 3.53664 1.91842 -134.50495 524.52684
|
|
1950.0000 -138.51525 -134.84007 3.67518 1.93570 -134.25510 540.61671
|
|
1955.0000 -138.12517 -133.89498 4.23019 1.88818 -134.94229 498.98717
|
|
1960.0000 -138.48480 -134.22547 4.25933 1.96202 -133.87444 569.38957
|
|
1965.0000 -138.79227 -135.06786 3.72441 1.92347 -134.43197 540.74000
|
|
1970.0000 -138.82396 -135.31913 3.50483 1.85071 -135.48425 466.25724
|
|
1975.0000 -138.79983 -134.49598 4.30385 1.89283 -134.87507 504.98450
|
|
1980.0000 -138.05039 -134.32138 3.72902 1.91658 -134.53153 520.56131
|
|
1985.0000 -138.15453 -135.46116 2.69337 1.90040 -134.76562 515.00657
|
|
1990.0000 -138.07349 -134.84526 3.22823 1.86611 -135.26143 476.31914
|
|
1995.0000 -137.85284 -133.86697 3.98586 1.95824 -133.92908 562.28211
|
|
2000.0000 -138.76757 -135.12129 3.64628 1.91995 -134.48276 529.77864
|
|
MELTING PROCESS: loop number 9 T-loop= 558.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 558.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.39291 -2.52329 0.71321
|
|
force_rgl> df(natom) -1.46213 3.07847 0.37110
|
|
2005.0000 -137.97979 -134.02632 3.95347 1.93038 -134.33204 541.93614
|
|
2010.0000 -138.77810 -135.05836 3.71974 1.93070 -134.32729 539.20408
|
|
2015.0000 -137.93786 -133.96865 3.96921 1.91020 -134.62377 530.55683
|
|
2020.0000 -138.09065 -133.91154 4.17911 1.97044 -133.75260 571.70604
|
|
2025.0000 -138.13923 -133.25523 4.88400 2.00018 -133.32257 593.74326
|
|
2030.0000 -138.51704 -134.49111 4.02594 1.96996 -133.75957 574.27642
|
|
2035.0000 -137.04156 -133.13248 3.90907 1.96192 -133.87586 565.41165
|
|
2040.0000 -137.24048 -132.77477 4.46571 2.02488 -132.96521 635.13975
|
|
2045.0000 -137.73387 -133.27828 4.45559 2.01077 -133.16940 607.00530
|
|
2050.0000 -138.02972 -134.31882 3.71090 1.97783 -133.64569 578.13175
|
|
2055.0000 -138.00351 -134.31500 3.68851 1.95465 -133.98098 562.55019
|
|
2060.0000 -137.93872 -133.75727 4.18145 1.98248 -133.57842 583.06515
|
|
2065.0000 -137.23849 -132.35068 4.88781 2.01849 -133.05775 616.01844
|
|
2070.0000 -137.24467 -133.34182 3.90284 1.99797 -133.35442 600.68824
|
|
2075.0000 -137.33658 -133.20500 4.13158 2.01403 -133.12218 607.73098
|
|
2080.0000 -137.79460 -134.10806 3.68654 1.95350 -133.99754 558.94469
|
|
2085.0000 -137.35852 -133.78076 3.57776 1.93206 -134.30772 540.07178
|
|
2090.0000 -138.13743 -133.85776 4.27967 1.97052 -133.75141 568.23145
|
|
2095.0000 -137.98039 -134.46428 3.51611 1.95929 -133.91381 562.13318
|
|
2100.0000 -137.66309 -133.87021 3.79288 1.96369 -133.85023 567.08792
|
|
2105.0000 -137.63951 -133.55531 4.08420 2.01092 -133.16721 607.55567
|
|
2110.0000 -138.59316 -134.77924 3.81392 1.92789 -134.36801 540.77811
|
|
2115.0000 -139.19302 -135.20386 3.98916 1.87050 -135.19806 493.19866
|
|
2120.0000 -138.57330 -134.75235 3.82095 1.87675 -135.10764 483.38555
|
|
2125.0000 -138.63143 -134.70386 3.92758 1.90995 -134.62739 522.34116
|
|
2130.0000 -138.45699 -133.82617 4.63082 1.97016 -133.75671 569.28313
|
|
2135.0000 -138.36733 -134.45288 3.91445 1.95157 -134.02550 562.75067
|
|
2140.0000 -138.78412 -135.14125 3.64287 1.90562 -134.69010 522.35324
|
|
2145.0000 -138.13060 -134.34457 3.78603 1.91670 -134.52982 527.44921
|
|
2150.0000 -137.57275 -133.87659 3.69616 1.96025 -133.90003 552.60911
|
|
2155.0000 -137.73857 -133.84493 3.89364 1.91592 -134.54105 525.79437
|
|
2160.0000 -137.48829 -133.53256 3.95573 1.93763 -134.22715 543.11323
|
|
2165.0000 -136.94158 -133.05048 3.89109 1.98675 -133.51666 600.15258
|
|
2170.0000 -138.30005 -134.02790 4.27215 1.94326 -134.14571 550.65984
|
|
2175.0000 -137.43961 -132.89162 4.54799 1.99533 -133.39263 595.90588
|
|
2180.0000 -137.97409 -133.73243 4.24166 2.00400 -133.26723 597.26692
|
|
2185.0000 -138.02140 -133.98715 4.03425 1.97711 -133.65618 567.06828
|
|
2190.0000 -138.11056 -133.41883 4.69173 1.97416 -133.69881 572.04388
|
|
2195.0000 -138.47619 -134.61304 3.86315 1.98652 -133.52007 590.57107
|
|
2200.0000 -138.18680 -133.52805 4.65875 1.96114 -133.88718 565.35416
|
|
2205.0000 -138.01727 -133.86570 4.15157 1.98787 -133.50060 582.93355
|
|
2210.0000 -137.57624 -132.79720 4.77904 2.00515 -133.25058 598.68689
|
|
2215.0000 -137.75758 -133.53714 4.22044 2.00008 -133.32391 590.54118
|
|
2220.0000 -138.96295 -135.06984 3.89311 1.89576 -134.83269 504.67754
|
|
2225.0000 -138.80439 -135.00948 3.79490 1.85843 -135.37260 471.08752
|
|
2230.0000 -138.96859 -134.41929 4.54930 1.93450 -134.27237 535.98418
|
|
2235.0000 -138.40442 -134.16455 4.23988 1.91694 -134.52638 528.37463
|
|
2240.0000 -136.85923 -133.33177 3.52747 1.95766 -133.93741 565.27944
|
|
2245.0000 -137.77990 -133.55168 4.22822 2.00983 -133.18289 566.83931
|
|
2250.0000 -137.80994 -134.10243 3.70751 1.96614 -133.81476 527.40670
|
|
MELTING PROCESS: loop number 10 T-loop= 583.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 583.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.01655 -1.36912 1.10794
|
|
force_rgl> df(natom) -0.72434 1.13603 1.66637
|
|
2255.0000 -136.81666 -132.50496 4.31170 2.01381 -133.12538 568.85864
|
|
2260.0000 -137.05977 -133.79359 3.26618 2.00746 -133.21715 561.68253
|
|
2265.0000 -137.99563 -133.45860 4.53703 2.00213 -133.29426 561.68392
|
|
2270.0000 -136.89579 -133.19654 3.69925 2.00513 -133.25088 572.57528
|
|
2275.0000 -137.33068 -133.69500 3.63568 2.04254 -132.70988 581.03279
|
|
2280.0000 -137.95639 -134.59972 3.35666 1.93689 -134.23776 513.15827
|
|
2285.0000 -137.42165 -133.35457 4.06708 1.95816 -133.93022 522.91554
|
|
2290.0000 -137.27616 -134.01148 3.26467 1.97250 -133.72286 548.24401
|
|
2295.0000 -137.88026 -134.17898 3.70129 1.96704 -133.80185 534.52099
|
|
2300.0000 -137.79603 -134.12963 3.66640 1.96008 -133.90252 525.87373
|
|
2305.0000 -137.18903 -132.48292 4.70611 2.00041 -133.31915 571.22400
|
|
2310.0000 -137.57713 -134.21703 3.36010 1.99559 -133.38884 550.44324
|
|
2315.0000 -138.14026 -134.76456 3.37570 1.90834 -134.65071 473.43326
|
|
2320.0000 -136.97216 -133.11804 3.85412 1.95037 -134.04292 516.00683
|
|
2325.0000 -136.63168 -132.24695 4.38473 2.05547 -132.52284 597.93046
|
|
2330.0000 -135.88004 -132.16101 3.71904 2.09895 -131.89398 596.63390
|
|
2335.0000 -136.96222 -132.90577 4.05645 2.07409 -132.25362 578.08442
|
|
2340.0000 -137.30063 -133.10624 4.19439 1.99563 -133.38831 543.86069
|
|
2345.0000 -136.86007 -132.11308 4.74699 2.05630 -132.51082 615.04224
|
|
2350.0000 -136.18896 -132.19683 3.99212 2.04020 -132.74367 598.44811
|
|
2355.0000 -137.57390 -133.96466 3.60924 2.03054 -132.88339 584.20067
|
|
2360.0000 -137.31772 -132.56887 4.74885 2.02477 -132.96688 571.64554
|
|
2365.0000 -137.09768 -133.51926 3.57842 2.01682 -133.08191 583.37080
|
|
2370.0000 -137.12290 -132.26812 4.85477 2.03522 -132.81567 599.43867
|
|
2375.0000 -137.71312 -134.14906 3.56406 2.01224 -133.14814 576.02503
|
|
2380.0000 -137.47676 -133.22050 4.25626 1.97332 -133.71093 540.07272
|
|
2385.0000 -137.33618 -133.30037 4.03581 2.00453 -133.25963 556.44769
|
|
2390.0000 -137.37835 -133.21599 4.16236 1.97666 -133.66261 544.18389
|
|
2395.0000 -137.32362 -133.30750 4.01612 2.00048 -133.31818 570.75664
|
|
2400.0000 -136.84217 -132.29994 4.54223 2.04864 -132.62167 596.94417
|
|
2405.0000 -135.72667 -131.26118 4.46550 2.10279 -131.83856 605.04263
|
|
2410.0000 -136.54436 -132.17349 4.37086 2.08564 -132.08654 579.50000
|
|
2415.0000 -136.08219 -131.23116 4.85103 2.10547 -131.79969 617.67537
|
|
2420.0000 -136.20066 -132.14775 4.05291 2.15007 -131.15470 659.49057
|
|
2425.0000 -137.03573 -132.28826 4.74747 2.10449 -131.81387 637.94031
|
|
2430.0000 -137.03104 -132.43746 4.59358 2.04622 -132.65663 600.09934
|
|
2435.0000 -136.32897 -132.25319 4.07578 2.08420 -132.10742 629.40078
|
|
2440.0000 -137.51649 -133.01592 4.50058 2.05007 -132.60104 604.60384
|
|
2445.0000 -137.58178 -132.93189 4.64989 2.00816 -133.20714 568.09100
|
|
2450.0000 -136.40608 -132.64456 3.76152 2.05569 -132.51962 613.48816
|
|
2455.0000 -137.10066 -132.71682 4.38384 2.05166 -132.57803 600.33673
|
|
2460.0000 -136.43714 -132.32084 4.11630 2.09174 -131.99828 645.20735
|
|
2465.0000 -137.08269 -132.94572 4.13696 2.05556 -132.52159 611.87683
|
|
2470.0000 -137.48798 -132.37144 5.11654 2.01110 -133.16460 571.32277
|
|
2475.0000 -136.39833 -132.26313 4.13520 2.08236 -132.13391 624.74591
|
|
2480.0000 -138.11483 -134.01323 4.10160 2.00102 -133.31041 564.76340
|
|
2485.0000 -137.55570 -133.23280 4.32289 2.00963 -133.18583 562.92204
|
|
2490.0000 -137.38361 -133.15505 4.22857 2.03134 -132.87180 576.64256
|
|
2495.0000 -136.75706 -132.93760 3.81946 2.01337 -133.13169 585.42059
|
|
2500.0000 -137.37256 -132.91376 4.45880 2.02833 -132.91543 592.76766
|
|
MELTING PROCESS: loop number 11 T-loop= 608.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 608.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.61108 2.17299 -0.27581
|
|
force_rgl> df(natom) -0.06064 -1.92551 0.42042
|
|
2505.0000 -136.24337 -132.09634 4.14703 2.03784 -132.77780 593.86273
|
|
2510.0000 -136.97487 -132.02636 4.94851 2.10208 -131.84884 655.63892
|
|
2515.0000 -136.31723 -131.93576 4.38147 2.11412 -131.67467 653.79576
|
|
2520.0000 -136.14830 -131.10146 5.04684 2.07804 -132.19642 615.85431
|
|
2525.0000 -136.47086 -130.79487 5.67599 2.16824 -130.89195 685.34778
|
|
2530.0000 -135.78859 -131.04001 4.74858 2.15612 -131.06716 684.27823
|
|
2535.0000 -135.84778 -131.52549 4.32229 2.17145 -130.84549 676.93679
|
|
2540.0000 -136.49987 -132.41138 4.08849 2.08690 -132.06826 574.47783
|
|
2545.0000 -136.12633 -132.01861 4.10773 2.08413 -132.10841 582.26863
|
|
2550.0000 -135.45611 -130.60668 4.84943 2.12461 -131.52300 610.74836
|
|
2555.0000 -135.14185 -130.68699 4.45486 2.17581 -130.78244 636.24160
|
|
2560.0000 -135.69003 -131.32028 4.36975 2.17634 -130.77483 606.61905
|
|
2565.0000 -136.27735 -132.51457 3.76278 2.11714 -131.63101 579.58928
|
|
2570.0000 -136.16338 -131.34715 4.81624 2.12569 -131.50727 585.53535
|
|
2575.0000 -135.14801 -131.29045 3.85756 2.13054 -131.43717 588.25246
|
|
2580.0000 -136.53523 -132.62715 3.90808 2.10106 -131.86353 556.81451
|
|
2585.0000 -136.60730 -132.16754 4.43977 2.06057 -132.44912 544.14281
|
|
2590.0000 -134.80020 -130.80710 3.99309 2.14035 -131.29535 603.80531
|
|
2595.0000 -135.01902 -130.84985 4.16918 2.18365 -130.66904 625.47124
|
|
2600.0000 -135.12364 -130.38412 4.73952 2.14609 -131.21235 597.38110
|
|
2605.0000 -134.39151 -130.24055 4.15096 2.20142 -130.41210 634.75228
|
|
2610.0000 -134.44786 -130.94373 3.50413 2.19930 -130.44269 628.86264
|
|
2615.0000 -134.62159 -130.02508 4.59651 2.17902 -130.73604 608.13892
|
|
2620.0000 -135.38512 -130.20624 5.17888 2.19880 -130.44992 626.85945
|
|
2625.0000 -134.49589 -129.84237 4.65352 2.24227 -129.82130 671.27303
|
|
2630.0000 -134.22589 -129.82256 4.40332 2.26508 -129.49135 683.85078
|
|
2635.0000 -134.31972 -130.45318 3.86654 2.22209 -130.11307 638.03513
|
|
2640.0000 -135.21369 -130.53470 4.67899 2.18313 -130.67666 615.58205
|
|
2645.0000 -134.30343 -130.03029 4.27314 2.19872 -130.45118 646.73455
|
|
2650.0000 -135.75375 -131.22610 4.52765 2.18532 -130.64489 632.21229
|
|
2655.0000 -134.56943 -129.69964 4.86979 2.17486 -130.79614 617.83646
|
|
2660.0000 -135.40676 -130.69010 4.71666 2.19779 -130.46451 625.15855
|
|
2665.0000 -134.16674 -129.03900 5.12775 2.24414 -129.79419 665.93509
|
|
2670.0000 -134.57460 -129.29619 5.27842 2.28984 -129.13330 683.11674
|
|
2675.0000 -134.46428 -130.33817 4.12611 2.23610 -129.91052 623.22033
|
|
2680.0000 -134.85224 -130.52972 4.32252 2.18724 -130.61719 616.81918
|
|
2685.0000 -134.71805 -130.38283 4.33522 2.20186 -130.40576 636.14914
|
|
2690.0000 -135.36273 -130.53861 4.82411 2.20330 -130.38483 627.82161
|
|
2695.0000 -134.59307 -130.57535 4.01772 2.18608 -130.63397 622.99552
|
|
2700.0000 -134.97125 -130.34933 4.62192 2.16507 -130.93774 606.35465
|
|
2705.0000 -136.36955 -130.87634 5.49320 2.20168 -130.40826 667.95149
|
|
2710.0000 -136.10550 -131.01917 5.08633 2.19079 -130.56583 630.39621
|
|
2715.0000 -136.33617 -131.95658 4.37959 2.12219 -131.55796 577.33322
|
|
2720.0000 -136.80290 -131.78793 5.01497 2.09719 -131.91944 595.48457
|
|
2725.0000 -135.94427 -131.84145 4.10282 2.10086 -131.86637 569.76125
|
|
2730.0000 -135.64768 -131.97982 3.66786 2.09813 -131.90589 550.78681
|
|
2735.0000 -135.00376 -131.25432 3.74944 2.12014 -131.58758 607.03701
|
|
2740.0000 -136.08010 -130.97659 5.10351 2.15847 -131.03321 648.98055
|
|
2745.0000 -134.84574 -130.38476 4.46098 2.18426 -130.66019 676.92384
|
|
2750.0000 -134.73958 -130.16943 4.57016 2.20488 -130.36206 634.17617
|
|
MELTING PROCESS: loop number 12 T-loop= 633.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 633.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.06463 -2.97883 0.55072
|
|
force_rgl> df(natom) 2.17559 -1.56918 0.49492
|
|
2755.0000 -134.55271 -129.96931 4.58340 2.23458 -129.93249 663.72597
|
|
2760.0000 -134.45853 -130.37377 4.08475 2.19480 -130.50783 640.14259
|
|
2765.0000 -135.31878 -130.33452 4.98427 2.20661 -130.33701 659.59396
|
|
2770.0000 -133.50217 -128.55052 4.95166 2.22113 -130.12695 685.10166
|
|
2775.0000 -133.74056 -127.85052 5.89004 2.33879 -128.42541 749.11115
|
|
2780.0000 -134.05542 -128.48725 5.56817 2.34411 -128.34842 730.09207
|
|
2785.0000 -134.26199 -130.14302 4.11897 2.27789 -129.30619 691.76155
|
|
2790.0000 -134.48855 -130.07048 4.41807 2.23650 -129.90475 644.25061
|
|
2795.0000 -134.41982 -129.78154 4.63828 2.22337 -130.09468 646.51810
|
|
2800.0000 -135.39096 -131.38744 4.00352 2.17064 -130.85717 601.25797
|
|
2805.0000 -134.37689 -129.04958 5.32731 2.23157 -129.97607 656.13199
|
|
2810.0000 -134.67153 -129.74905 4.92248 2.30339 -128.93741 728.04007
|
|
2815.0000 -135.15549 -130.72875 4.42673 2.21826 -130.16846 642.37870
|
|
2820.0000 -135.10304 -130.99839 4.10465 2.18027 -130.71800 632.62977
|
|
2825.0000 -135.37064 -130.88204 4.48859 2.18393 -130.66497 638.93599
|
|
2830.0000 -135.04578 -130.23019 4.81559 2.17408 -130.80755 633.77256
|
|
2835.0000 -134.75464 -129.20157 5.55307 2.26669 -129.46809 670.68556
|
|
2840.0000 -134.60297 -129.50898 5.09400 2.25183 -129.68300 655.43729
|
|
2845.0000 -135.42113 -130.75455 4.66658 2.22423 -130.08213 655.60508
|
|
2850.0000 -135.36948 -131.08327 4.28621 2.14381 -131.24520 602.35113
|
|
2855.0000 -134.77942 -129.70782 5.07160 2.24608 -129.76622 665.84440
|
|
2860.0000 -135.51101 -130.78618 4.72483 2.22368 -130.09008 644.14516
|
|
2865.0000 -134.63422 -129.80920 4.82503 2.20334 -130.38438 607.35497
|
|
2870.0000 -135.03052 -130.94506 4.08547 2.19410 -130.51796 617.41086
|
|
2875.0000 -135.36549 -130.78595 4.57955 2.16525 -130.93515 601.98181
|
|
2880.0000 -135.15882 -131.16900 3.98982 2.18509 -130.64832 626.01730
|
|
2885.0000 -135.56225 -132.28591 3.27635 2.09414 -131.96363 544.96048
|
|
2890.0000 -135.02260 -130.91951 4.10309 2.12654 -131.49496 587.31247
|
|
2895.0000 -135.55778 -131.35343 4.20435 2.14406 -131.24161 598.89143
|
|
2900.0000 -135.18069 -130.90736 4.27333 2.12624 -131.49943 575.68180
|
|
2905.0000 -134.85875 -130.15003 4.70871 2.19498 -130.50522 645.04541
|
|
2910.0000 -133.86603 -130.06618 3.79985 2.21786 -130.17425 635.45909
|
|
2915.0000 -134.65035 -130.76752 3.88284 2.18411 -130.66246 617.00259
|
|
2920.0000 -134.23386 -129.90522 4.32864 2.20966 -130.29285 635.06277
|
|
2925.0000 -134.55642 -128.71882 5.83760 2.27796 -129.30511 720.57774
|
|
2930.0000 -134.85895 -130.05715 4.80180 2.26250 -129.52864 678.24517
|
|
2935.0000 -135.48361 -131.46829 4.01532 2.16395 -130.95398 617.35826
|
|
2940.0000 -135.64019 -131.81707 3.82312 2.15332 -131.10766 579.92494
|
|
2945.0000 -135.25288 -130.91014 4.34273 2.16181 -130.98492 610.74106
|
|
2950.0000 -134.91805 -130.81101 4.10703 2.17343 -130.81684 607.39817
|
|
2955.0000 -134.79309 -129.92325 4.86984 2.14423 -131.23914 582.63391
|
|
2960.0000 -135.31961 -130.34575 4.97385 2.24285 -129.81284 623.05350
|
|
2965.0000 -135.43085 -131.01055 4.42030 2.21170 -130.26343 624.14792
|
|
2970.0000 -135.21235 -131.33272 3.87962 2.14771 -131.18891 594.56556
|
|
2975.0000 -134.99640 -131.47526 3.52114 2.18000 -130.72188 609.81957
|
|
2980.0000 -136.53262 -133.07202 3.46060 2.02814 -132.91811 508.79274
|
|
2985.0000 -136.79258 -132.75622 4.03635 2.02761 -132.92582 519.10529
|
|
2990.0000 -135.60729 -131.77486 3.83243 2.09711 -131.92066 580.22229
|
|
2995.0000 -135.35078 -130.77506 4.57571 2.10889 -131.75036 568.42720
|
|
3000.0000 -136.01200 -131.40707 4.60493 2.13380 -131.39000 588.51958
|
|
MELTING PROCESS: loop number 13 T-loop= 658.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 658.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.72186 -3.26241 2.92203
|
|
force_rgl> df(natom) 0.42012 3.47737 0.67902
|
|
3005.0000 -134.90417 -130.67827 4.22590 2.16096 -130.99727 611.64423
|
|
3010.0000 -134.38948 -129.66704 4.72244 2.20461 -130.36587 620.39817
|
|
3015.0000 -134.44004 -130.21927 4.22078 2.23947 -129.86182 639.57189
|
|
3020.0000 -134.03085 -129.68595 4.34490 2.21623 -130.19789 649.63974
|
|
3025.0000 -134.45209 -129.92374 4.52835 2.26620 -129.47527 678.06688
|
|
3030.0000 -134.14476 -129.18482 4.95994 2.28218 -129.24411 705.20704
|
|
3035.0000 -134.81013 -129.03208 5.77804 2.26593 -129.47911 700.22035
|
|
3040.0000 -134.62742 -129.24963 5.37779 2.26187 -129.53776 713.13297
|
|
3045.0000 -133.45209 -128.32639 5.12570 2.29860 -129.00668 734.30880
|
|
3050.0000 -134.64661 -129.88608 4.76053 2.28835 -129.15481 712.35285
|
|
3055.0000 -134.64417 -130.66349 3.98068 2.18302 -130.67819 632.11913
|
|
3060.0000 -134.80195 -130.58482 4.21713 2.21008 -130.28689 644.79156
|
|
3065.0000 -135.54251 -131.02102 4.52149 2.13287 -131.40350 585.32419
|
|
3070.0000 -134.06496 -128.86602 5.19894 2.25194 -129.68139 697.95946
|
|
3075.0000 -134.06717 -128.96771 5.09946 2.28865 -129.15045 741.44309
|
|
3080.0000 -133.80070 -128.88822 4.91247 2.31652 -128.74739 739.14118
|
|
3085.0000 -135.57903 -130.95126 4.62777 2.26141 -129.54455 678.93079
|
|
3090.0000 -134.81397 -130.18540 4.62856 2.18062 -130.71293 627.63793
|
|
3095.0000 -134.94719 -130.02816 4.91903 2.23731 -129.89309 664.73843
|
|
3100.0000 -135.51168 -129.51333 5.99835 2.29868 -129.00542 717.89697
|
|
3105.0000 -134.48826 -129.90363 4.58463 2.24793 -129.73949 692.40751
|
|
3110.0000 -134.94206 -130.11912 4.82293 2.28007 -129.27467 688.46304
|
|
3115.0000 -134.85253 -130.14518 4.70734 2.21861 -130.16345 654.24366
|
|
3120.0000 -134.66144 -129.68512 4.97632 2.27121 -129.40275 681.23746
|
|
3125.0000 -135.67476 -129.77861 5.89615 2.25709 -129.60693 682.27023
|
|
3130.0000 -134.34038 -130.01444 4.32594 2.22061 -130.13458 622.24964
|
|
3135.0000 -134.07603 -129.42880 4.64723 2.22125 -130.12524 644.13249
|
|
3140.0000 -134.08959 -129.74424 4.34534 2.21534 -130.21078 638.20664
|
|
3145.0000 -133.80882 -129.32919 4.47963 2.22179 -130.11753 626.36765
|
|
3150.0000 -133.87938 -128.92393 4.95545 2.26865 -129.43982 681.29331
|
|
3155.0000 -134.44053 -128.62077 5.81976 2.33103 -128.53759 734.94516
|
|
3160.0000 -134.76767 -129.36513 5.40255 2.29396 -129.07374 714.06215
|
|
3165.0000 -133.85029 -128.59252 5.25777 2.28625 -129.18529 708.57366
|
|
3170.0000 -134.42534 -128.79169 5.63365 2.29937 -128.99549 713.41040
|
|
3175.0000 -134.20026 -129.62445 4.57580 2.23628 -129.90790 656.57128
|
|
3180.0000 -134.60232 -129.61560 4.98672 2.23295 -129.95613 665.67979
|
|
3185.0000 -134.70559 -129.65885 5.04674 2.27564 -129.33871 682.56825
|
|
3190.0000 -134.53439 -128.77920 5.75519 2.25308 -129.66494 670.96218
|
|
3195.0000 -133.39072 -128.22946 5.16127 2.26907 -129.43375 693.89346
|
|
3200.0000 -133.56870 -128.45158 5.11712 2.34146 -128.38679 713.60368
|
|
3205.0000 -134.44654 -129.14972 5.29682 2.31635 -128.74985 695.11444
|
|
3210.0000 -134.53061 -129.01757 5.51304 2.30181 -128.96027 698.48438
|
|
3215.0000 -133.61346 -129.02676 4.58670 2.28381 -129.22056 705.00850
|
|
3220.0000 -135.31633 -129.71137 5.60497 2.27568 -129.33813 683.40373
|
|
3225.0000 -134.50012 -129.42499 5.07513 2.25622 -129.61958 684.58122
|
|
3230.0000 -134.63352 -129.40904 5.22448 2.25420 -129.64872 667.98897
|
|
3235.0000 -134.43525 -129.63790 4.79735 2.26330 -129.51714 658.72919
|
|
3240.0000 -135.94574 -131.34737 4.59837 2.21938 -130.15231 617.13329
|
|
3245.0000 -133.86338 -129.67468 4.18870 2.20015 -130.43040 633.48921
|
|
3250.0000 -133.86135 -129.23898 4.62237 2.27188 -129.39298 708.90287
|
|
MELTING PROCESS: loop number 14 T-loop= 683.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 683.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.00601 -1.07985 1.87550
|
|
force_rgl> df(natom) 2.82701 2.26130 1.52525
|
|
3255.0000 -133.71509 -128.99791 4.71718 2.26940 -129.42888 680.09366
|
|
3260.0000 -134.04428 -128.63755 5.40673 2.32028 -128.69306 726.75124
|
|
3265.0000 -135.04843 -129.96725 5.08118 2.28511 -129.20165 673.26271
|
|
3270.0000 -134.37865 -129.64234 4.73632 2.24696 -129.75352 650.20145
|
|
3275.0000 -134.21966 -129.46246 4.75720 2.24410 -129.79486 656.11725
|
|
3280.0000 -134.40110 -130.37723 4.02387 2.22029 -130.13922 639.70539
|
|
3285.0000 -135.22832 -129.45889 5.76943 2.22231 -130.10990 651.35220
|
|
3290.0000 -134.86290 -129.54951 5.31339 2.27348 -129.36993 691.76046
|
|
3295.0000 -135.26106 -130.04071 5.22036 2.26023 -129.56149 702.39930
|
|
3300.0000 -134.20149 -129.62028 4.58121 2.21451 -130.22272 672.15043
|
|
3305.0000 -134.09816 -128.90259 5.19557 2.31295 -128.79911 716.07346
|
|
3310.0000 -134.90182 -130.58290 4.31892 2.23316 -129.95299 636.08439
|
|
3315.0000 -135.37116 -129.09179 6.27936 2.24410 -129.79489 679.62407
|
|
3320.0000 -135.04636 -130.34704 4.69931 2.22202 -130.11411 677.74594
|
|
3325.0000 -134.18493 -129.89367 4.29126 2.19362 -130.52490 635.04152
|
|
3330.0000 -135.32154 -129.71857 5.60297 2.22125 -130.12523 675.58528
|
|
3335.0000 -135.16539 -129.62080 5.54459 2.24688 -129.75463 696.09805
|
|
3340.0000 -134.54294 -129.30484 5.23809 2.28220 -129.24381 699.63317
|
|
3345.0000 -134.90380 -130.74585 4.15796 2.19859 -130.45308 633.22467
|
|
3350.0000 -135.17108 -130.22763 4.94344 2.20467 -130.36509 675.36519
|
|
3355.0000 -134.57298 -130.13613 4.43684 2.21485 -130.21791 637.97633
|
|
3360.0000 -134.46945 -130.02088 4.44856 2.23654 -129.90416 653.95275
|
|
3365.0000 -134.47141 -129.90176 4.56965 2.25890 -129.58079 694.72347
|
|
3370.0000 -134.42057 -130.73937 3.68120 2.22574 -130.06041 667.38104
|
|
3375.0000 -135.87311 -131.52814 4.34497 2.13705 -131.34301 583.55417
|
|
3380.0000 -135.33823 -131.39919 3.93904 2.15124 -131.13773 615.28703
|
|
3385.0000 -134.58264 -130.02636 4.55628 2.16901 -130.88081 616.92452
|
|
3390.0000 -133.72345 -128.96682 4.75663 2.29559 -129.05010 715.06842
|
|
3395.0000 -134.74064 -129.59772 5.14291 2.30411 -128.92700 709.35043
|
|
3400.0000 -134.49907 -129.74377 4.75530 2.24390 -129.79778 665.94145
|
|
3405.0000 -134.19639 -129.17653 5.01985 2.27207 -129.39033 707.41616
|
|
3410.0000 -135.17354 -130.92829 4.24525 2.23078 -129.98752 648.25936
|
|
3415.0000 -134.32590 -130.31897 4.00694 2.17200 -130.83762 619.47431
|
|
3420.0000 -134.33770 -129.68288 4.65482 2.23257 -129.96161 665.92587
|
|
3425.0000 -134.08374 -128.56169 5.52204 2.30012 -128.98459 695.50984
|
|
3430.0000 -134.57278 -129.29975 5.27303 2.25150 -129.68783 677.26583
|
|
3435.0000 -134.51543 -129.23149 5.28394 2.29094 -129.11747 706.62237
|
|
3440.0000 -133.68311 -128.76340 4.91971 2.29034 -129.12607 708.01915
|
|
3445.0000 -134.48819 -130.08729 4.40091 2.25493 -129.63823 691.41750
|
|
3450.0000 -134.36682 -129.20030 5.16652 2.23155 -129.97626 637.37407
|
|
3455.0000 -135.11745 -129.10929 6.00816 2.26494 -129.49339 700.48901
|
|
3460.0000 -134.09755 -129.30301 4.79454 2.24635 -129.76226 663.55148
|
|
3465.0000 -134.60090 -129.77897 4.82193 2.27159 -129.39718 695.38571
|
|
3470.0000 -135.71097 -129.61431 6.09666 2.23981 -129.85681 648.95794
|
|
3475.0000 -134.56538 -130.75330 3.81208 2.26381 -129.50982 715.19334
|
|
3480.0000 -134.62219 -130.72932 3.89287 2.18396 -130.66462 607.77609
|
|
3485.0000 -135.26929 -131.00933 4.25996 2.17270 -130.82749 614.59561
|
|
3490.0000 -134.91945 -130.13289 4.78656 2.20509 -130.35901 634.55663
|
|
3495.0000 -134.40947 -129.31310 5.09638 2.24394 -129.79710 646.81375
|
|
3500.0000 -133.95262 -129.03133 4.92129 2.27072 -129.40985 694.25199
|
|
MELTING PROCESS: loop number 15 T-loop= 708.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 708.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.91073 1.49843 2.01494
|
|
force_rgl> df(natom) -1.97440 -1.80915 -3.86623
|
|
3505.0000 -134.20825 -129.14873 5.05952 2.27326 -129.37307 679.04793
|
|
3510.0000 -134.30932 -128.98417 5.32515 2.30367 -128.93328 708.99291
|
|
3515.0000 -134.20514 -129.73404 4.47110 2.30205 -128.95670 703.19302
|
|
3520.0000 -133.70533 -127.55833 6.14700 2.30289 -128.94458 723.07602
|
|
3525.0000 -133.90222 -128.66035 5.24186 2.33707 -128.45023 743.48703
|
|
3530.0000 -132.97174 -127.63966 5.33208 2.35290 -128.22125 760.50975
|
|
3535.0000 -133.55943 -129.02798 4.53145 2.35039 -128.25759 763.09163
|
|
3540.0000 -132.91913 -127.99327 4.92586 2.34867 -128.28249 748.12317
|
|
3545.0000 -134.03274 -128.65198 5.38076 2.38650 -127.73535 787.67904
|
|
3550.0000 -134.60444 -129.22387 5.38057 2.30352 -128.93553 720.97900
|
|
3555.0000 -133.55008 -128.65434 4.89574 2.33158 -128.52967 736.95780
|
|
3560.0000 -132.35562 -127.25889 5.09673 2.35795 -128.14833 742.08484
|
|
3565.0000 -130.95061 -126.28315 4.66746 2.40544 -127.46148 737.20405
|
|
3570.0000 -132.92605 -127.31169 5.61436 2.44903 -126.83109 781.11171
|
|
3575.0000 -133.62078 -128.39809 5.22269 2.40327 -127.49283 805.61779
|
|
3580.0000 -132.77029 -127.60920 5.16108 2.29844 -129.00896 721.95439
|
|
3585.0000 -133.68309 -128.77422 4.90887 2.31402 -128.78360 753.14539
|
|
3590.0000 -133.41371 -128.69670 4.71701 2.32746 -128.58930 738.93839
|
|
3595.0000 -134.63231 -129.16575 5.46656 2.29860 -129.00664 719.42853
|
|
3600.0000 -134.01307 -129.03518 4.97788 2.27755 -129.31099 675.04605
|
|
3605.0000 -135.04170 -130.37091 4.67079 2.25697 -129.60869 677.88059
|
|
3610.0000 -133.75853 -128.76318 4.99535 2.24041 -129.84818 661.61785
|
|
3615.0000 -133.33071 -128.48931 4.84141 2.33755 -128.44335 736.90249
|
|
3620.0000 -130.28860 -125.55803 4.73057 2.47197 -126.49927 837.59670
|
|
3625.0000 -133.13629 -126.87010 6.26619 2.48034 -126.37823 825.14202
|
|
3630.0000 -133.72913 -128.90734 4.82179 2.41226 -127.36284 786.34775
|
|
3635.0000 -133.71177 -127.57911 6.13266 2.33698 -128.45149 732.93397
|
|
3640.0000 -133.46598 -128.40869 5.05729 2.42674 -127.15345 808.47696
|
|
3645.0000 -134.02261 -128.88440 5.13820 2.31907 -128.71053 741.32753
|
|
3650.0000 -134.33114 -129.26734 5.06380 2.26354 -129.51365 688.64150
|
|
3655.0000 -134.73392 -129.43592 5.29800 2.27067 -129.41048 686.55619
|
|
3660.0000 -134.60089 -129.42151 5.17938 2.24354 -129.80299 666.39959
|
|
3665.0000 -133.38980 -127.90762 5.48218 2.34097 -128.39388 712.95691
|
|
3670.0000 -134.17836 -129.25580 4.92256 2.34369 -128.35449 743.72811
|
|
3675.0000 -134.12266 -129.28011 4.84255 2.31580 -128.75784 737.21040
|
|
3680.0000 -133.87802 -128.98673 4.89129 2.28744 -129.16800 697.99646
|
|
3685.0000 -132.43800 -127.76329 4.67470 2.37232 -127.94045 748.25039
|
|
3690.0000 -134.36074 -129.19048 5.17026 2.33073 -128.54199 759.27115
|
|
3695.0000 -134.07609 -129.14890 4.92719 2.30678 -128.88825 710.08297
|
|
3700.0000 -134.33841 -129.41998 4.91843 2.23659 -129.90341 683.19606
|
|
3705.0000 -133.23000 -128.85411 4.37589 2.30863 -128.86150 718.21535
|
|
3710.0000 -133.82906 -128.00107 5.82799 2.34361 -128.35571 746.97939
|
|
3715.0000 -134.34104 -129.01253 5.32852 2.33883 -128.42486 745.67646
|
|
3720.0000 -134.47680 -128.56783 5.90897 2.29470 -129.06304 711.97862
|
|
3725.0000 -134.39408 -129.12449 5.26959 2.34006 -128.40707 719.52981
|
|
3730.0000 -134.45162 -129.79797 4.65366 2.26689 -129.46517 662.65272
|
|
3735.0000 -134.82770 -129.48710 5.34060 2.29674 -129.03355 727.82828
|
|
3740.0000 -134.69246 -128.83284 5.85963 2.28372 -129.22188 695.04252
|
|
3745.0000 -134.98821 -129.88881 5.09939 2.22492 -130.07224 664.88406
|
|
3750.0000 -135.31736 -130.85836 4.45900 2.18524 -130.64607 650.73883
|
|
MELTING PROCESS: loop number 16 T-loop= 733.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 733.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.30107 0.79792 -1.90624
|
|
force_rgl> df(natom) -1.49888 -0.97163 -1.64456
|
|
3755.0000 -133.83453 -129.26289 4.57164 2.22576 -130.06004 662.57507
|
|
3760.0000 -132.46420 -127.65606 4.80814 2.29654 -129.03634 684.62012
|
|
3765.0000 -133.48144 -128.56743 4.91402 2.36556 -128.03817 749.43113
|
|
3770.0000 -134.46690 -129.22331 5.24360 2.32345 -128.64720 748.53723
|
|
3775.0000 -134.35886 -128.97382 5.38504 2.31886 -128.71356 728.08782
|
|
3780.0000 -134.06576 -128.54982 5.51594 2.33786 -128.43880 738.48078
|
|
3785.0000 -133.65780 -128.14645 5.51135 2.35931 -128.12863 741.10443
|
|
3790.0000 -134.47849 -130.33137 4.14712 2.24321 -129.80774 658.15713
|
|
3795.0000 -134.83994 -129.77975 5.06019 2.19047 -130.57039 612.75483
|
|
3800.0000 -134.89292 -129.15549 5.73744 2.25314 -129.66408 682.23737
|
|
3805.0000 -134.99652 -129.45129 5.54523 2.27334 -129.37194 713.63971
|
|
3810.0000 -134.36867 -127.92931 6.43935 2.31844 -128.71965 740.32103
|
|
3815.0000 -133.71866 -127.98537 5.73329 2.39526 -127.60864 812.18863
|
|
3820.0000 -132.78362 -127.41302 5.37061 2.37761 -127.86392 777.23762
|
|
3825.0000 -133.53181 -128.03093 5.50088 2.38611 -127.74102 755.99038
|
|
3830.0000 -133.00461 -127.72970 5.27491 2.39424 -127.62348 782.23443
|
|
3835.0000 -133.53221 -128.38827 5.14394 2.35036 -128.25802 774.10900
|
|
3840.0000 -133.81717 -128.55801 5.25916 2.36515 -128.04410 736.78166
|
|
3845.0000 -134.48294 -129.94344 4.53951 2.31472 -128.77342 732.08615
|
|
3850.0000 -133.72669 -128.14375 5.58294 2.28051 -129.26822 710.25656
|
|
3855.0000 -134.15668 -129.26174 4.89494 2.29440 -129.06735 725.39469
|
|
3860.0000 -134.14651 -128.74898 5.39754 2.28995 -129.13167 689.12646
|
|
3865.0000 -134.66710 -129.09766 5.56943 2.30485 -128.91621 741.81718
|
|
3870.0000 -133.66630 -128.82012 4.84618 2.30654 -128.89175 712.43049
|
|
3875.0000 -134.12075 -127.94672 6.17403 2.34237 -128.37356 745.94836
|
|
3880.0000 -134.08325 -129.08127 5.00198 2.29604 -129.04361 698.70262
|
|
3885.0000 -132.84954 -127.01205 5.83749 2.37710 -127.87133 750.57797
|
|
3890.0000 -133.40204 -128.01837 5.38367 2.36821 -127.99993 741.33275
|
|
3895.0000 -133.71674 -127.90117 5.81557 2.35927 -128.12924 746.62249
|
|
3900.0000 -133.54124 -128.49583 5.04541 2.34192 -128.38004 761.88702
|
|
3905.0000 -132.13695 -127.00125 5.13571 2.37687 -127.87471 758.69866
|
|
3910.0000 -132.86533 -127.24320 5.62213 2.39719 -127.58078 776.01535
|
|
3915.0000 -131.92985 -126.56781 5.36204 2.42525 -127.17488 778.41060
|
|
3920.0000 -133.11681 -128.06476 5.05205 2.45535 -126.73966 790.28480
|
|
3925.0000 -134.48872 -129.10297 5.38575 2.35424 -128.20192 767.94974
|
|
3930.0000 -134.14873 -129.49545 4.65328 2.31889 -128.71316 725.14146
|
|
3935.0000 -133.40286 -128.45045 4.95241 2.28968 -129.13565 707.57246
|
|
3940.0000 -133.05505 -128.30921 4.74584 2.38622 -127.73938 764.09303
|
|
3945.0000 -135.36235 -130.15175 5.21060 2.29261 -129.09319 732.07993
|
|
3950.0000 -134.01616 -129.03370 4.98246 2.26566 -129.48301 714.42472
|
|
3955.0000 -133.41776 -127.78277 5.63500 2.33870 -128.42675 736.38691
|
|
3960.0000 -132.98093 -127.45235 5.52858 2.40801 -127.42428 788.03508
|
|
3965.0000 -133.08763 -127.24850 5.83914 2.42754 -127.14187 805.01762
|
|
3970.0000 -133.29701 -127.46484 5.83217 2.43297 -127.06332 818.63092
|
|
3975.0000 -134.59619 -129.21583 5.38036 2.34631 -128.31659 742.84206
|
|
3980.0000 -133.94699 -128.68324 5.26375 2.28108 -129.26001 725.90868
|
|
3985.0000 -133.66151 -127.96469 5.69682 2.31911 -128.70994 728.74521
|
|
3990.0000 -133.45029 -128.06897 5.38132 2.39211 -127.65418 783.41226
|
|
3995.0000 -134.59130 -128.67016 5.92114 2.31890 -128.71301 708.73022
|
|
4000.0000 -134.19494 -129.05761 5.13732 2.33096 -128.53867 728.32082
|
|
MELTING PROCESS: loop number 17 T-loop= 758.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 758.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.06007 1.70794 -0.14598
|
|
force_rgl> df(natom) -0.67085 -1.24667 -1.97575
|
|
4005.0000 -134.32241 -130.01333 4.30908 2.24213 -129.82336 662.84954
|
|
4010.0000 -135.52131 -130.34645 5.17486 2.18313 -130.67660 630.89527
|
|
4015.0000 -134.15488 -129.12578 5.02909 2.24796 -129.73903 671.62244
|
|
4020.0000 -133.87879 -129.11808 4.76071 2.35792 -128.14870 759.45960
|
|
4025.0000 -133.53672 -128.19125 5.34547 2.32735 -128.59086 724.69450
|
|
4030.0000 -133.65518 -128.13576 5.51942 2.32598 -128.61069 739.23140
|
|
4035.0000 -132.99468 -128.65569 4.33898 2.36712 -128.01570 753.54855
|
|
4040.0000 -134.31423 -128.87042 5.44381 2.30668 -128.88973 756.22018
|
|
4045.0000 -132.95714 -128.24868 4.70846 2.29231 -129.09752 682.80437
|
|
4050.0000 -134.09831 -128.46115 5.63716 2.38498 -127.75735 761.36222
|
|
4055.0000 -133.80624 -128.94471 4.86154 2.32578 -128.61356 685.36654
|
|
4060.0000 -134.43430 -129.08991 5.34438 2.31336 -128.79315 702.82573
|
|
4065.0000 -134.53119 -128.95238 5.57882 2.30681 -128.88782 743.78487
|
|
4070.0000 -133.31838 -128.12456 5.19381 2.35503 -128.19052 764.17927
|
|
4075.0000 -133.58011 -127.54860 6.03151 2.39030 -127.68040 763.38205
|
|
4080.0000 -131.14765 -125.53162 5.61603 2.44536 -126.88410 804.66009
|
|
4085.0000 -133.01399 -127.65864 5.35535 2.44554 -126.88145 801.00772
|
|
4090.0000 -133.03429 -127.37036 5.66393 2.42180 -127.22489 804.08205
|
|
4095.0000 -133.28802 -128.04836 5.23966 2.40469 -127.47227 778.22925
|
|
4100.0000 -133.03145 -128.57791 4.45354 2.35668 -128.16657 712.37233
|
|
4105.0000 -133.51883 -128.33750 5.18133 2.33056 -128.54444 713.02761
|
|
4110.0000 -132.63867 -128.26364 4.37503 2.33181 -128.52627 715.63446
|
|
4115.0000 -133.69907 -127.81777 5.88130 2.38328 -127.78187 782.95455
|
|
4120.0000 -133.60328 -128.70052 4.90275 2.32800 -128.58144 745.59649
|
|
4125.0000 -133.79427 -128.59334 5.20093 2.31397 -128.78428 749.77082
|
|
4130.0000 -133.18129 -128.01179 5.16950 2.31894 -128.71246 737.83030
|
|
4135.0000 -133.27134 -127.26159 6.00974 2.44969 -126.82150 814.76054
|
|
4140.0000 -132.42736 -125.98798 6.43937 2.47754 -126.41868 819.26370
|
|
4145.0000 -132.49483 -125.95456 6.54027 2.49735 -126.13227 845.90223
|
|
4150.0000 -133.24093 -126.49360 6.74733 2.49712 -126.13551 859.40862
|
|
4155.0000 -131.99914 -126.50584 5.49329 2.39704 -127.58298 802.07672
|
|
4160.0000 -132.91117 -127.08726 5.82391 2.47021 -126.52477 849.55618
|
|
4165.0000 -133.05993 -128.67634 4.38360 2.39922 -127.55139 769.99368
|
|
4170.0000 -132.75481 -127.73239 5.02242 2.38169 -127.80492 766.01706
|
|
4175.0000 -133.85977 -127.54513 6.31464 2.39162 -127.66127 758.94126
|
|
4180.0000 -133.49909 -128.21659 5.28250 2.35854 -128.13977 726.09868
|
|
4185.0000 -132.48049 -127.43662 5.04387 2.38256 -127.79241 754.40061
|
|
4190.0000 -134.29704 -128.68667 5.61036 2.35345 -128.21336 750.14000
|
|
4195.0000 -133.13839 -127.88933 5.24906 2.31244 -128.80647 716.45667
|
|
4200.0000 -134.12636 -127.77675 6.34961 2.35984 -128.12087 741.36283
|
|
4205.0000 -133.33340 -128.04262 5.29078 2.37103 -127.95905 740.07145
|
|
4210.0000 -133.65701 -128.33977 5.31724 2.34570 -128.32541 701.76824
|
|
4215.0000 -131.85641 -126.66565 5.19076 2.41326 -127.34841 800.18023
|
|
4220.0000 -133.23886 -127.12552 6.11334 2.40276 -127.50020 803.93056
|
|
4225.0000 -132.53745 -127.50525 5.03220 2.38904 -127.69857 772.39710
|
|
4230.0000 -132.39150 -125.93045 6.46105 2.49291 -126.19639 881.29496
|
|
4235.0000 -132.24833 -126.39931 5.84902 2.50939 -125.95803 830.96894
|
|
4240.0000 -132.44913 -125.95940 6.48973 2.49843 -126.11664 850.44054
|
|
4245.0000 -134.04241 -127.87958 6.16283 2.46825 -126.55306 853.58664
|
|
4250.0000 -133.32597 -128.17375 5.15222 2.34139 -128.38778 732.48734
|
|
MELTING PROCESS: loop number 18 T-loop= 783.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 783.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.44677 -0.64587 0.17368
|
|
force_rgl> df(natom) 0.11783 1.52612 -0.70633
|
|
4255.0000 -134.01912 -129.57297 4.44615 2.31312 -128.79661 700.71879
|
|
4260.0000 -134.26779 -129.38072 4.88707 2.25758 -129.59993 666.59122
|
|
4265.0000 -132.26196 -126.89918 5.36278 2.39507 -127.61141 788.23429
|
|
4270.0000 -133.74076 -128.27709 5.46366 2.40926 -127.40616 815.19067
|
|
4275.0000 -132.98037 -128.33345 4.64692 2.35979 -128.12165 744.53606
|
|
4280.0000 -132.20368 -126.35442 5.84927 2.41255 -127.35864 778.17626
|
|
4285.0000 -132.28471 -126.52182 5.76290 2.50250 -126.05772 867.64096
|
|
4290.0000 -133.05512 -126.39268 6.66244 2.48641 -126.29038 871.14594
|
|
4295.0000 -131.23533 -124.76007 6.47526 2.54954 -125.37742 893.34821
|
|
4300.0000 -131.46777 -125.66301 5.80476 2.55016 -125.36844 890.76466
|
|
4305.0000 -133.50585 -127.87504 5.63080 2.39262 -127.64683 750.44076
|
|
4310.0000 -131.95897 -126.23823 5.72074 2.44870 -126.83583 779.06956
|
|
4315.0000 -133.18851 -127.54087 5.64764 2.43340 -127.05713 783.63030
|
|
4320.0000 -132.52821 -126.16362 6.36459 2.44054 -126.95381 805.91590
|
|
4325.0000 -132.06933 -127.88135 4.18798 2.47482 -126.45811 851.53441
|
|
4330.0000 -132.34689 -126.47517 5.87172 2.43951 -126.96867 790.75439
|
|
4335.0000 -132.95683 -126.84466 6.11217 2.46068 -126.66250 813.64705
|
|
4340.0000 -132.63173 -127.39959 5.23213 2.39220 -127.65296 765.93803
|
|
4345.0000 -134.87553 -129.41497 5.46056 2.40296 -127.49738 805.93739
|
|
4350.0000 -133.68047 -129.34328 4.33719 2.32190 -128.66958 757.38191
|
|
4355.0000 -133.43081 -128.18512 5.24569 2.29691 -129.03113 697.15663
|
|
4360.0000 -133.23844 -128.39581 4.84262 2.35155 -128.24083 749.94658
|
|
4365.0000 -133.07056 -127.52012 5.55043 2.38144 -127.80859 749.70642
|
|
4370.0000 -133.60768 -129.29629 4.31139 2.33832 -128.43220 732.30771
|
|
4375.0000 -134.71806 -128.86790 5.85015 2.32856 -128.57328 741.99963
|
|
4380.0000 -133.97396 -129.38302 4.59094 2.32451 -128.63197 744.90896
|
|
4385.0000 -133.06113 -127.55535 5.50578 2.35300 -128.21983 737.50332
|
|
4390.0000 -131.78665 -126.28800 5.49865 2.43537 -127.02856 817.56948
|
|
4395.0000 -131.66686 -127.07049 4.59637 2.49412 -126.17896 854.74625
|
|
4400.0000 -131.52071 -125.03545 6.48525 2.45944 -126.68043 827.44895
|
|
4405.0000 -131.80279 -126.78156 5.02122 2.50326 -126.04667 851.30532
|
|
4410.0000 -133.87355 -128.05177 5.82178 2.43959 -126.96749 791.00616
|
|
4415.0000 -131.55534 -126.38863 5.16671 2.39827 -127.56516 791.15029
|
|
4420.0000 -132.65648 -126.82707 5.82940 2.48994 -126.23942 861.23582
|
|
4425.0000 -131.74796 -126.00785 5.74011 2.49663 -126.14269 851.14384
|
|
4430.0000 -131.55858 -126.20888 5.34970 2.51093 -125.93584 848.18438
|
|
4435.0000 -132.49950 -127.52476 4.97474 2.46588 -126.58737 795.96096
|
|
4440.0000 -132.84129 -126.44697 6.39432 2.46602 -126.58536 822.93906
|
|
4445.0000 -132.26277 -126.61143 5.65134 2.46930 -126.53786 818.54425
|
|
4450.0000 -132.09567 -125.74411 6.35156 2.46660 -126.57692 813.58015
|
|
4455.0000 -131.93351 -125.76786 6.16565 2.56469 -125.15830 869.88949
|
|
4460.0000 -133.22199 -128.62273 4.59926 2.42225 -127.21832 797.99268
|
|
4465.0000 -133.62818 -128.21995 5.40823 2.35808 -128.14633 759.44643
|
|
4470.0000 -132.99566 -128.01044 4.98522 2.37144 -127.95322 758.80946
|
|
4475.0000 -132.52491 -127.18255 5.34236 2.40992 -127.39663 790.37406
|
|
4480.0000 -133.01300 -127.25706 5.75595 2.36648 -128.02491 745.10937
|
|
4485.0000 -133.41655 -128.22839 5.18816 2.34594 -128.32198 766.05615
|
|
4490.0000 -134.25256 -128.11600 6.13657 2.38047 -127.82265 792.03765
|
|
4495.0000 -134.38835 -129.26383 5.12452 2.31439 -128.77821 740.62357
|
|
4500.0000 -133.22217 -127.64847 5.57369 2.28159 -129.25258 724.70579
|
|
MELTING PROCESS: loop number 19 T-loop= 808.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 808.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.17090 1.86229 -2.06161
|
|
force_rgl> df(natom) -5.96644 2.00244 1.55924
|
|
4505.0000 -132.82591 -126.71647 6.10944 2.39308 -127.64019 783.76328
|
|
4510.0000 -133.23825 -126.67822 6.56003 2.48940 -126.24712 823.84563
|
|
4515.0000 -133.12901 -127.35259 5.77642 2.42024 -127.24743 828.75666
|
|
4520.0000 -132.75193 -126.11414 6.63779 2.45819 -126.69854 848.51298
|
|
4525.0000 -131.31601 -124.33588 6.98013 2.53367 -125.60687 871.90754
|
|
4530.0000 -131.60473 -125.98222 5.62251 2.58924 -124.80324 927.85070
|
|
4535.0000 -132.13446 -125.45789 6.67657 2.51748 -125.84115 874.59587
|
|
4540.0000 -132.34310 -126.68340 5.65971 2.49278 -126.19832 873.15152
|
|
4545.0000 -133.59582 -127.13883 6.45699 2.47000 -126.52780 835.52891
|
|
4550.0000 -132.36675 -126.61251 5.75424 2.46919 -126.53941 817.39785
|
|
4555.0000 -132.74111 -126.62278 6.11833 2.46054 -126.66461 841.78933
|
|
4560.0000 -133.95462 -128.78017 5.17446 2.37089 -127.96111 773.45418
|
|
4565.0000 -133.92073 -128.55088 5.36985 2.30283 -128.94550 726.04192
|
|
4570.0000 -132.67791 -126.27997 6.39794 2.38839 -127.70805 772.42452
|
|
4575.0000 -131.22466 -125.11231 6.11235 2.52167 -125.78043 869.16630
|
|
4580.0000 -131.45558 -126.16034 5.29524 2.50998 -125.94955 865.13914
|
|
4585.0000 -132.41993 -126.51013 5.90980 2.52545 -125.72585 867.37226
|
|
4590.0000 -133.15731 -126.56099 6.59632 2.46272 -126.63310 840.71818
|
|
4595.0000 -133.56801 -127.78797 5.78004 2.43827 -126.98671 814.80985
|
|
4600.0000 -132.98184 -127.84562 5.13623 2.39259 -127.64736 754.72061
|
|
4605.0000 -131.90125 -126.43947 5.46178 2.44758 -126.85206 803.51056
|
|
4610.0000 -132.72989 -127.42288 5.30701 2.43538 -127.02850 804.03657
|
|
4615.0000 -133.12516 -127.00659 6.11857 2.44134 -126.94227 798.40542
|
|
4620.0000 -132.47636 -125.63530 6.84106 2.42851 -127.12776 810.04604
|
|
4625.0000 -131.87293 -124.94954 6.92339 2.55682 -125.27211 886.17084
|
|
4630.0000 -132.28067 -126.43899 5.84167 2.51177 -125.92366 859.54923
|
|
4635.0000 -131.16865 -125.81509 5.35355 2.46610 -126.58418 829.81148
|
|
4640.0000 -133.96207 -127.62254 6.33953 2.44867 -126.83618 819.42002
|
|
4645.0000 -132.09793 -126.78619 5.31173 2.40099 -127.52588 791.80992
|
|
4650.0000 -132.46719 -127.54192 4.92527 2.44069 -126.95160 772.19722
|
|
4655.0000 -132.94301 -126.84976 6.09325 2.42740 -127.14386 781.63198
|
|
4660.0000 -131.11238 -125.61195 5.50043 2.47968 -126.38781 799.22058
|
|
4665.0000 -133.49773 -127.58714 5.91058 2.44292 -126.91935 811.16491
|
|
4670.0000 -132.66560 -127.02666 5.63894 2.42423 -127.18963 805.64297
|
|
4675.0000 -131.99199 -126.64652 5.34547 2.49932 -126.10373 802.40084
|
|
4680.0000 -132.56515 -126.46888 6.09627 2.45089 -126.80419 803.45586
|
|
4685.0000 -131.18353 -125.85089 5.33264 2.49932 -126.10376 875.16526
|
|
4690.0000 -133.04655 -127.58818 5.45837 2.46672 -126.57521 804.62409
|
|
4695.0000 -132.70010 -127.57811 5.12199 2.38873 -127.70312 774.42350
|
|
4700.0000 -132.75227 -127.25057 5.50170 2.42705 -127.14893 822.16002
|
|
4705.0000 -132.22668 -127.71450 4.51217 2.42981 -127.10904 794.56667
|
|
4710.0000 -132.84488 -126.11940 6.72548 2.42457 -127.18472 809.78680
|
|
4715.0000 -132.87065 -127.42844 5.44221 2.46193 -126.64444 810.77566
|
|
4720.0000 -132.53531 -126.36673 6.16857 2.43988 -126.96335 830.61156
|
|
4725.0000 -131.94461 -125.41722 6.52739 2.51538 -125.87148 865.71920
|
|
4730.0000 -132.18121 -126.36893 5.81228 2.50254 -126.05719 844.21796
|
|
4735.0000 -133.11709 -127.56553 5.55156 2.42593 -127.16511 814.07275
|
|
4740.0000 -134.32341 -128.74967 5.57374 2.37389 -127.91775 767.51067
|
|
4745.0000 -133.20657 -128.26801 4.93855 2.33872 -128.42640 767.49399
|
|
4750.0000 -133.49951 -128.69610 4.80341 2.31208 -128.81159 716.34683
|
|
MELTING PROCESS: loop number 20 T-loop= 833.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 833.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.83910 0.28566 2.54079
|
|
force_rgl> df(natom) 0.09342 1.23450 -1.93977
|
|
4755.0000 -131.52551 -125.83398 5.69152 2.41393 -127.33873 766.42258
|
|
4760.0000 -131.71589 -125.67957 6.03632 2.43412 -127.04667 783.88443
|
|
4765.0000 -132.35755 -127.10203 5.25553 2.52242 -125.76962 853.81922
|
|
4770.0000 -132.97193 -127.58771 5.38421 2.44405 -126.90309 812.47326
|
|
4775.0000 -132.56771 -126.28059 6.28712 2.44623 -126.87155 818.92819
|
|
4780.0000 -132.25082 -125.85814 6.39268 2.51786 -125.83558 830.74161
|
|
4785.0000 -132.50436 -124.90777 7.59659 2.54406 -125.45667 911.82932
|
|
4790.0000 -131.32274 -125.15072 6.17202 2.56393 -125.16933 882.80888
|
|
4795.0000 -130.87078 -124.49000 6.38078 2.60579 -124.56387 881.08496
|
|
4800.0000 -130.40442 -123.70875 6.69567 2.64798 -123.95370 965.21509
|
|
4805.0000 -130.84952 -124.32277 6.52675 2.64100 -124.05471 952.85162
|
|
4810.0000 -131.66175 -125.15291 6.50884 2.56749 -125.11781 914.61408
|
|
4815.0000 -132.25422 -125.95832 6.29591 2.56631 -125.13483 912.73234
|
|
4820.0000 -132.71067 -126.10792 6.60275 2.52896 -125.67500 899.05551
|
|
4825.0000 -133.04465 -126.77725 6.26741 2.47521 -126.45246 845.14818
|
|
4830.0000 -131.77430 -126.53313 5.24117 2.46068 -126.66255 835.27025
|
|
4835.0000 -131.27449 -125.86964 5.40485 2.53203 -125.63058 853.18717
|
|
4840.0000 -131.53792 -126.29706 5.24086 2.50579 -126.01019 825.04679
|
|
4845.0000 -133.63114 -127.40166 6.22948 2.43407 -127.04735 804.40451
|
|
4850.0000 -133.04303 -124.86053 8.18250 2.47173 -126.50280 845.40403
|
|
4855.0000 -133.16539 -126.33592 6.82946 2.47431 -126.46535 835.02820
|
|
4860.0000 -133.41247 -126.59010 6.82238 2.47775 -126.41569 833.72837
|
|
4865.0000 -133.11653 -127.74976 5.36677 2.39376 -127.63036 810.61766
|
|
4870.0000 -132.53182 -126.47780 6.05402 2.38501 -127.75693 731.14138
|
|
4875.0000 -132.13414 -126.18320 5.95094 2.50045 -126.08735 858.16677
|
|
4880.0000 -132.44925 -126.68375 5.76550 2.48693 -126.28294 843.49512
|
|
4885.0000 -132.40453 -126.71732 5.68721 2.43599 -127.01964 825.06388
|
|
4890.0000 -132.95526 -126.98822 5.96705 2.39986 -127.54219 787.57924
|
|
4895.0000 -132.03463 -126.78192 5.25271 2.46031 -126.66786 820.28156
|
|
4900.0000 -133.30280 -128.49496 4.80784 2.46197 -126.64391 824.81178
|
|
4905.0000 -133.01055 -126.92032 6.09023 2.34443 -128.34386 759.97698
|
|
4910.0000 -131.85853 -124.97376 6.88477 2.53214 -125.62899 884.19282
|
|
4915.0000 -131.57316 -125.72339 5.84977 2.52274 -125.76494 862.82213
|
|
4920.0000 -131.72103 -126.10386 5.61717 2.50868 -125.96830 870.30504
|
|
4925.0000 -132.16006 -126.17833 5.98173 2.46806 -126.55585 828.43857
|
|
4930.0000 -131.17252 -123.91100 7.26153 2.54272 -125.47602 880.22817
|
|
4935.0000 -131.71478 -125.90574 5.80904 2.59899 -124.66218 958.05423
|
|
4940.0000 -133.64123 -128.31861 5.32262 2.46560 -126.59146 836.69466
|
|
4945.0000 -133.35540 -127.80795 5.54745 2.38718 -127.72552 764.54781
|
|
4950.0000 -132.94767 -127.02084 5.92683 2.43909 -126.97486 812.23699
|
|
4955.0000 -132.34520 -126.27578 6.06943 2.45141 -126.79664 815.11185
|
|
4960.0000 -132.72115 -126.10608 6.61507 2.53052 -125.65256 873.49416
|
|
4965.0000 -132.73162 -127.19687 5.53475 2.42250 -127.21467 811.85171
|
|
4970.0000 -131.95656 -125.72188 6.23469 2.48955 -126.24499 849.89403
|
|
4975.0000 -133.86576 -128.33430 5.53146 2.46394 -126.61538 827.00245
|
|
4980.0000 -133.21890 -126.89678 6.32213 2.41574 -127.31244 815.74232
|
|
4985.0000 -134.60804 -127.82282 6.78522 2.39696 -127.58413 802.15161
|
|
4990.0000 -132.98543 -126.75511 6.23032 2.44137 -126.94185 809.62153
|
|
4995.0000 -134.68884 -128.68612 6.00272 2.37748 -127.86576 768.70692
|
|
5000.0000 -133.48408 -128.06061 5.42347 2.30590 -128.90111 715.62738
|
|
MELTING PROCESS: loop number 21 T-loop= 858.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 858.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.02597 1.24577 -2.61934
|
|
force_rgl> df(natom) -5.67389 -1.38479 -0.25106
|
|
5005.0000 -133.87711 -127.01603 6.86108 2.39475 -127.61602 800.33898
|
|
5010.0000 -133.03368 -126.82647 6.20721 2.47941 -126.39160 870.79666
|
|
5015.0000 -132.52269 -127.17834 5.34435 2.46422 -126.61141 846.59901
|
|
5020.0000 -133.43340 -127.35016 6.08324 2.41827 -127.27584 819.39363
|
|
5025.0000 -132.48455 -126.60284 5.88171 2.41886 -127.26731 796.90959
|
|
5030.0000 -132.11320 -125.76750 6.34570 2.47979 -126.38622 852.11351
|
|
5035.0000 -132.21125 -125.71942 6.49183 2.52425 -125.74310 859.09286
|
|
5040.0000 -131.62992 -125.85322 5.77670 2.49274 -126.19885 855.34544
|
|
5045.0000 -132.14498 -126.28013 5.86485 2.50161 -126.07053 841.27799
|
|
5050.0000 -130.97615 -124.67806 6.29808 2.58746 -124.82901 934.60735
|
|
5055.0000 -130.13837 -124.45056 5.68781 2.58819 -124.81843 885.92695
|
|
5060.0000 -130.76506 -124.70967 6.05539 2.57251 -125.04518 883.75368
|
|
5065.0000 -132.01786 -125.23832 6.77954 2.61807 -124.38635 908.78241
|
|
5070.0000 -130.78225 -126.48024 4.30202 2.50349 -126.04339 809.57644
|
|
5075.0000 -131.57114 -125.22314 6.34800 2.49616 -126.14948 840.31566
|
|
5080.0000 -131.69973 -127.60697 4.09276 2.42147 -127.22958 779.57812
|
|
5085.0000 -132.76319 -127.84806 4.91513 2.42073 -127.24033 792.75718
|
|
5090.0000 -132.67271 -127.06180 5.61091 2.40203 -127.51075 765.26849
|
|
5095.0000 -133.20263 -128.04636 5.15628 2.39068 -127.67490 751.92073
|
|
5100.0000 -132.28276 -127.41347 4.86929 2.38094 -127.81575 758.28452
|
|
5105.0000 -133.29081 -127.41260 5.87821 2.40855 -127.41654 798.47538
|
|
5110.0000 -133.72417 -127.94645 5.77773 2.41318 -127.34947 799.99391
|
|
5115.0000 -132.71841 -127.13779 5.58062 2.43036 -127.10099 823.35638
|
|
5120.0000 -131.90764 -125.83384 6.07381 2.53377 -125.60550 895.69838
|
|
5125.0000 -131.47107 -125.90306 5.56801 2.54768 -125.40436 888.10419
|
|
5130.0000 -131.00173 -125.38171 5.62002 2.51158 -125.92646 851.41394
|
|
5135.0000 -132.37099 -127.23987 5.13112 2.47039 -126.52218 835.93130
|
|
5140.0000 -131.92194 -125.24471 6.67724 2.46524 -126.59653 829.81704
|
|
5145.0000 -132.64591 -126.68097 5.96494 2.51268 -125.91048 853.76827
|
|
5150.0000 -132.01524 -125.00505 7.01020 2.48059 -126.37458 832.33877
|
|
5155.0000 -131.82375 -125.39416 6.42959 2.59188 -124.76504 900.35284
|
|
5160.0000 -131.34178 -124.50900 6.83278 2.58526 -124.86080 938.90932
|
|
5165.0000 -131.07937 -124.48017 6.59921 2.60765 -124.53702 933.05350
|
|
5170.0000 -130.58106 -125.82469 4.75637 2.56275 -125.18637 887.40181
|
|
5175.0000 -132.63334 -127.07900 5.55434 2.53403 -125.60179 856.48762
|
|
5180.0000 -132.03918 -125.77847 6.26071 2.47612 -126.43931 862.47733
|
|
5185.0000 -131.42222 -126.38568 5.03654 2.48695 -126.28269 847.31012
|
|
5190.0000 -131.14823 -125.38410 5.76413 2.50063 -126.08470 835.04158
|
|
5195.0000 -131.09802 -125.54104 5.55698 2.52888 -125.67627 852.25362
|
|
5200.0000 -132.04002 -126.20105 5.83897 2.52108 -125.78900 840.44188
|
|
5205.0000 -133.18184 -127.04297 6.13887 2.43620 -127.01657 797.83274
|
|
5210.0000 -133.50941 -126.55842 6.95099 2.46209 -126.64222 840.41809
|
|
5215.0000 -133.07452 -126.53210 6.54243 2.44356 -126.91016 819.55462
|
|
5220.0000 -132.73790 -127.50952 5.22838 2.40300 -127.49680 776.04575
|
|
5225.0000 -132.49058 -125.28038 7.21020 2.51463 -125.88230 841.72172
|
|
5230.0000 -132.27124 -126.83877 5.43247 2.49987 -126.09580 857.55152
|
|
5235.0000 -132.53658 -125.84701 6.68957 2.53266 -125.62158 886.16096
|
|
5240.0000 -132.72909 -127.46370 5.26539 2.46613 -126.58366 837.78562
|
|
5245.0000 -132.93906 -126.29703 6.64203 2.44666 -126.86527 831.39939
|
|
5250.0000 -132.76101 -127.18187 5.57914 2.43467 -127.03874 798.82778
|
|
MELTING PROCESS: loop number 22 T-loop= 883.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 883.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.61349 -0.11800 1.27257
|
|
force_rgl> df(natom) 1.78176 1.91034 2.03697
|
|
5255.0000 -132.54995 -125.14467 7.40528 2.46622 -126.58235 854.14982
|
|
5260.0000 -133.27889 -126.59905 6.67985 2.55640 -125.27822 872.26645
|
|
5265.0000 -132.91330 -126.49042 6.42288 2.45286 -126.77563 816.13495
|
|
5270.0000 -132.54593 -126.74624 5.79970 2.52191 -125.77702 891.29744
|
|
5275.0000 -131.80129 -125.54975 6.25154 2.46390 -126.61596 846.68972
|
|
5280.0000 -130.53952 -124.23595 6.30357 2.50609 -126.00581 867.67797
|
|
5285.0000 -130.45373 -124.51997 5.93376 2.60254 -124.61089 955.82000
|
|
5290.0000 -130.80163 -124.50809 6.29354 2.55205 -125.34112 874.12344
|
|
5295.0000 -131.34335 -125.02347 6.31988 2.63889 -124.08519 943.94905
|
|
5300.0000 -131.38982 -125.16489 6.22493 2.54589 -125.43017 880.28557
|
|
5305.0000 -131.19972 -124.65152 6.54820 2.59828 -124.67257 945.25586
|
|
5310.0000 -130.67568 -125.65153 5.02415 2.60658 -124.55243 922.91800
|
|
5315.0000 -130.61615 -124.51471 6.10144 2.58251 -124.90054 912.25654
|
|
5320.0000 -131.09960 -125.70107 5.39852 2.48460 -126.31660 826.88140
|
|
5325.0000 -131.18600 -124.58240 6.60360 2.62393 -124.30160 957.44640
|
|
5330.0000 -130.37905 -123.22057 7.15848 2.65940 -123.78859 979.28071
|
|
5335.0000 -131.03483 -124.27266 6.76217 2.61114 -124.48646 919.89413
|
|
5340.0000 -130.51109 -124.36803 6.14307 2.67226 -123.60259 961.03857
|
|
5345.0000 -131.06810 -124.19710 6.87101 2.63210 -124.18334 950.28319
|
|
5350.0000 -131.16469 -125.12473 6.03996 2.63942 -124.07752 958.90088
|
|
5355.0000 -132.74248 -126.29681 6.44567 2.55869 -125.24501 890.97273
|
|
5360.0000 -131.19505 -124.65455 6.54050 2.55625 -125.28037 902.28717
|
|
5365.0000 -130.60458 -123.76862 6.83597 2.61175 -124.47774 954.52324
|
|
5370.0000 -132.81279 -126.73412 6.07868 2.57062 -125.07251 912.10421
|
|
5375.0000 -132.40654 -126.83297 5.57357 2.45953 -126.67916 810.29479
|
|
5380.0000 -131.07786 -125.76340 5.31446 2.47694 -126.42736 835.38876
|
|
5385.0000 -132.58511 -126.77737 5.80774 2.51245 -125.91381 864.46189
|
|
5390.0000 -132.21198 -126.14137 6.07061 2.46797 -126.55706 838.76845
|
|
5395.0000 -133.26966 -127.44299 5.82667 2.40960 -127.40130 777.70095
|
|
5400.0000 -132.00297 -126.38800 5.61496 2.44933 -126.82671 816.90315
|
|
5405.0000 -130.42478 -125.07847 5.34632 2.55706 -125.26872 920.72069
|
|
5410.0000 -131.74029 -125.60825 6.13204 2.61200 -124.47402 949.83726
|
|
5415.0000 -132.38845 -125.90977 6.47867 2.50876 -125.96713 893.90356
|
|
5420.0000 -130.99106 -124.52272 6.46834 2.62225 -124.32585 960.62097
|
|
5425.0000 -132.47693 -124.57350 7.90343 2.68260 -123.45309 999.81270
|
|
5430.0000 -130.47045 -123.73495 6.73550 2.61564 -124.42151 938.47403
|
|
5435.0000 -132.06719 -125.55376 6.51343 2.58508 -124.86335 926.08302
|
|
5440.0000 -131.44376 -125.76184 5.68192 2.56310 -125.18130 913.76487
|
|
5445.0000 -132.10621 -125.39644 6.70976 2.50034 -126.08895 828.87498
|
|
5450.0000 -131.99812 -125.74218 6.25594 2.56090 -125.21311 903.61693
|
|
5455.0000 -132.71459 -125.72579 6.98880 2.50861 -125.96942 832.08575
|
|
5460.0000 -133.05405 -126.78013 6.27392 2.48595 -126.29707 826.49506
|
|
5465.0000 -132.36960 -125.89761 6.47200 2.51792 -125.83471 876.17557
|
|
5470.0000 -132.52531 -127.35593 5.16938 2.48399 -126.32543 849.63893
|
|
5475.0000 -131.53454 -125.39876 6.13578 2.51066 -125.93976 843.59792
|
|
5480.0000 -130.97714 -123.59789 7.37925 2.64720 -123.96495 969.90955
|
|
5485.0000 -128.78266 -122.41311 6.36956 2.72647 -122.81863 1010.40127
|
|
5490.0000 -129.88793 -122.29376 7.59418 2.69624 -123.25572 973.49661
|
|
5495.0000 -130.32919 -123.45761 6.87158 2.68091 -123.47748 987.25313
|
|
5500.0000 -130.61693 -123.49745 7.11947 2.68915 -123.35831 978.43789
|
|
MELTING PROCESS: loop number 23 T-loop= 908.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 908.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.08250 1.47081 2.56304
|
|
force_rgl> df(natom) -4.29659 -3.66565 -2.56269
|
|
5505.0000 -130.96092 -124.08074 6.88018 2.72241 -122.87723 1020.43139
|
|
5510.0000 -129.85336 -123.99846 5.85490 2.62450 -124.29329 942.02472
|
|
5515.0000 -131.23985 -125.33862 5.90124 2.64876 -123.94248 987.19337
|
|
5520.0000 -131.50486 -123.93738 7.56749 2.67138 -123.61538 990.48312
|
|
5525.0000 -129.61686 -123.70207 5.91479 2.68253 -123.45410 985.30557
|
|
5530.0000 -131.17215 -124.42223 6.74991 2.65748 -123.81634 956.03222
|
|
5535.0000 -130.19236 -122.82978 7.36258 2.69258 -123.30870 960.17011
|
|
5540.0000 -132.76637 -126.54188 6.22449 2.60492 -124.57647 915.70323
|
|
5545.0000 -131.32149 -124.99144 6.33004 2.52949 -125.66743 897.92914
|
|
5550.0000 -131.29850 -125.74536 5.55313 2.57353 -125.03050 888.43392
|
|
5555.0000 -132.02622 -126.20784 5.81838 2.54308 -125.47085 877.44776
|
|
5560.0000 -131.20710 -125.42617 5.78093 2.50189 -126.06651 830.95996
|
|
5565.0000 -131.68230 -125.62127 6.06104 2.51503 -125.87644 865.78313
|
|
5570.0000 -131.90072 -124.88810 7.01262 2.59571 -124.70966 931.06981
|
|
5575.0000 -130.94157 -124.95195 5.98961 2.57641 -124.98877 931.80034
|
|
5580.0000 -132.57956 -126.10387 6.47569 2.50312 -126.04873 901.85430
|
|
5585.0000 -131.16294 -124.86177 6.30118 2.55077 -125.35969 893.27343
|
|
5590.0000 -131.32131 -124.33615 6.98517 2.54331 -125.46757 853.06304
|
|
5595.0000 -131.55945 -124.25552 7.30393 2.68140 -123.47037 990.60659
|
|
5600.0000 -130.75907 -124.89201 5.86706 2.59119 -124.77510 935.51764
|
|
5605.0000 -131.60260 -125.54178 6.06082 2.61362 -124.45062 953.09250
|
|
5610.0000 -132.03336 -125.09188 6.94148 2.58306 -124.89268 888.29757
|
|
5615.0000 -131.50469 -125.04606 6.45863 2.57499 -125.00927 905.48778
|
|
5620.0000 -132.03485 -126.43122 5.60363 2.55723 -125.26618 910.26944
|
|
5625.0000 -130.96936 -124.75699 6.21237 2.47790 -126.41356 818.40930
|
|
5630.0000 -132.83587 -125.73194 7.10393 2.59973 -124.65158 945.93542
|
|
5635.0000 -132.79797 -126.90416 5.89381 2.53328 -125.61257 867.66869
|
|
5640.0000 -132.52866 -126.38342 6.14523 2.47538 -126.44999 829.70197
|
|
5645.0000 -131.88050 -125.55461 6.32589 2.51922 -125.81588 858.48697
|
|
5650.0000 -131.90111 -125.70531 6.19580 2.57268 -125.04275 926.85057
|
|
5655.0000 -132.23100 -124.59062 7.64038 2.51802 -125.83330 880.35836
|
|
5660.0000 -133.67169 -127.07711 6.59458 2.41625 -127.30507 807.09155
|
|
5665.0000 -131.72503 -124.82410 6.90093 2.49960 -126.09966 883.90121
|
|
5670.0000 -131.51011 -125.52874 5.98138 2.53612 -125.57143 911.55099
|
|
5675.0000 -131.30954 -125.28638 6.02316 2.51994 -125.80544 887.57239
|
|
5680.0000 -131.17031 -124.61057 6.55974 2.59088 -124.77949 901.23601
|
|
5685.0000 -131.67976 -124.87644 6.80332 2.64623 -123.97900 967.85456
|
|
5690.0000 -129.18758 -121.31877 7.86881 2.65931 -123.78991 937.70443
|
|
5695.0000 -130.19745 -123.12155 7.07589 2.74584 -122.53838 1008.97079
|
|
5700.0000 -131.76543 -124.62098 7.14445 2.61938 -124.36730 919.10019
|
|
5705.0000 -130.90572 -124.48301 6.42271 2.62757 -124.24896 952.78575
|
|
5710.0000 -130.33436 -123.78412 6.55025 2.60273 -124.60813 894.73081
|
|
5715.0000 -130.10991 -124.77833 5.33159 2.66376 -123.72547 961.24708
|
|
5720.0000 -131.74364 -126.76528 4.97836 2.49614 -126.14975 841.35204
|
|
5725.0000 -132.13587 -126.16440 5.97147 2.49677 -126.14057 828.38717
|
|
5730.0000 -132.56190 -126.13336 6.42854 2.49047 -126.23170 844.28311
|
|
5735.0000 -131.12228 -125.57196 5.55032 2.55976 -125.22954 923.48461
|
|
5740.0000 -131.44291 -126.42321 5.01970 2.47825 -126.40848 837.79391
|
|
5745.0000 -131.93965 -126.40355 5.53610 2.47800 -126.41211 815.85106
|
|
5750.0000 -132.08406 -124.66426 7.41980 2.47946 -126.39090 830.60073
|
|
MELTING PROCESS: loop number 24 T-loop= 933.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 933.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.69496 2.11762 -1.34805
|
|
force_rgl> df(natom) 1.85566 -0.27145 2.61332
|
|
5755.0000 -129.92354 -122.81662 7.10692 2.61746 -124.39512 921.37345
|
|
5760.0000 -129.88671 -124.09189 5.79483 2.66540 -123.70186 989.72377
|
|
5765.0000 -131.09162 -124.75102 6.34060 2.59663 -124.69642 912.02103
|
|
5770.0000 -132.16207 -125.64534 6.51673 2.57682 -124.98287 889.96239
|
|
5775.0000 -131.99178 -125.01868 6.97310 2.56075 -125.21530 907.04131
|
|
5780.0000 -131.83330 -124.72064 7.11266 2.53232 -125.62638 893.29206
|
|
5785.0000 -129.87840 -122.97746 6.90095 2.68372 -123.43691 1007.11160
|
|
5790.0000 -130.85530 -124.52606 6.32924 2.65451 -123.85934 961.70285
|
|
5795.0000 -130.75522 -125.25594 5.49928 2.60908 -124.51626 918.45186
|
|
5800.0000 -132.23398 -125.27889 6.95509 2.52180 -125.77862 895.06432
|
|
5805.0000 -131.32763 -125.21176 6.11587 2.61690 -124.40324 979.55797
|
|
5810.0000 -130.69769 -124.74626 5.95143 2.52731 -125.69887 854.66335
|
|
5815.0000 -130.76070 -123.62189 7.13881 2.59088 -124.77960 908.68933
|
|
5820.0000 -131.88013 -123.86457 8.01556 2.68344 -123.44091 962.72130
|
|
5825.0000 -131.61909 -124.93454 6.68455 2.64186 -124.04224 954.45112
|
|
5830.0000 -130.84724 -124.10638 6.74086 2.64072 -124.05872 995.68997
|
|
5835.0000 -129.14204 -122.81146 6.33058 2.71518 -122.98178 1006.54612
|
|
5840.0000 -131.57473 -124.45731 7.11742 2.65346 -123.87443 969.35645
|
|
5845.0000 -130.30904 -124.01740 6.29163 2.63282 -124.17294 944.81073
|
|
5850.0000 -129.22936 -122.68840 6.54096 2.69215 -123.31494 969.90818
|
|
5855.0000 -130.90220 -124.47483 6.42737 2.63472 -124.14543 910.57240
|
|
5860.0000 -130.63355 -124.73258 5.90097 2.59436 -124.72926 911.43471
|
|
5865.0000 -131.11551 -125.01583 6.09968 2.60294 -124.60507 896.31855
|
|
5870.0000 -130.60355 -124.35210 6.25145 2.61166 -124.47901 894.04242
|
|
5875.0000 -131.97745 -125.75516 6.22229 2.59738 -124.68547 883.29836
|
|
5880.0000 -130.94720 -124.51183 6.43537 2.57911 -124.94983 895.20836
|
|
5885.0000 -131.04798 -123.30866 7.73932 2.67248 -123.59938 975.49377
|
|
5890.0000 -131.75730 -125.24149 6.51581 2.64234 -124.03536 977.45384
|
|
5895.0000 -130.99754 -125.09167 5.90587 2.63806 -124.09720 941.77925
|
|
5900.0000 -129.74236 -124.75949 4.98287 2.57234 -125.04767 868.54022
|
|
5905.0000 -131.20660 -124.25680 6.94981 2.60925 -124.51386 912.92812
|
|
5910.0000 -132.08497 -125.38022 6.70475 2.62495 -124.28681 930.48853
|
|
5915.0000 -131.94395 -125.17829 6.76567 2.51414 -125.88940 876.04874
|
|
5920.0000 -130.59865 -123.48147 7.11718 2.59515 -124.71785 939.03741
|
|
5925.0000 -130.27765 -122.79294 7.48470 2.62118 -124.34134 932.08305
|
|
5930.0000 -131.54499 -124.62827 6.91672 2.61392 -124.44634 910.44823
|
|
5935.0000 -131.04424 -124.70364 6.34060 2.63756 -124.10439 959.49925
|
|
5940.0000 -131.73873 -124.16741 7.57132 2.60731 -124.54194 946.05832
|
|
5945.0000 -131.39336 -125.60943 5.78393 2.62130 -124.33962 932.15572
|
|
5950.0000 -130.97971 -124.25231 6.72740 2.62750 -124.24997 939.32042
|
|
5955.0000 -131.54189 -125.25298 6.28892 2.58354 -124.88573 957.75230
|
|
5960.0000 -132.16593 -125.30439 6.86154 2.52317 -125.75871 897.47877
|
|
5965.0000 -131.30471 -124.82591 6.47880 2.59653 -124.69789 919.86650
|
|
5970.0000 -130.05950 -124.69401 5.36550 2.57869 -124.95588 909.53302
|
|
5975.0000 -131.78860 -124.74419 7.04442 2.60762 -124.53748 900.83544
|
|
5980.0000 -130.82161 -123.28857 7.53304 2.68323 -123.44394 996.61485
|
|
5985.0000 -131.41729 -125.65991 5.75738 2.56910 -125.09454 871.71994
|
|
5990.0000 -131.95405 -125.62060 6.33345 2.55082 -125.35897 874.36813
|
|
5995.0000 -132.64678 -126.26309 6.38369 2.47886 -126.39958 827.38084
|
|
6000.0000 -131.30827 -125.68490 5.62336 2.48187 -126.35613 836.46439
|
|
MELTING PROCESS: loop number 25 T-loop= 958.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 958.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.29290 -1.46031 0.34613
|
|
force_rgl> df(natom) -1.81785 2.60184 -1.00253
|
|
6005.0000 -131.55946 -124.66394 6.89552 2.62539 -124.28049 930.00372
|
|
6010.0000 -131.61442 -124.74983 6.86459 2.60281 -124.60700 928.02716
|
|
6015.0000 -130.96723 -123.92461 7.04262 2.64180 -124.04306 942.88049
|
|
6020.0000 -131.16776 -125.15402 6.01374 2.61223 -124.47077 924.94476
|
|
6025.0000 -131.84057 -125.28736 6.55321 2.55075 -125.35998 914.18503
|
|
6030.0000 -130.55178 -123.50973 7.04205 2.55731 -125.26505 883.76679
|
|
6035.0000 -130.64059 -123.94770 6.69289 2.63084 -124.20168 952.33143
|
|
6040.0000 -131.71945 -123.36249 8.35695 2.69461 -123.27939 1028.36000
|
|
6045.0000 -130.59248 -123.66253 6.92995 2.64166 -124.04509 953.54123
|
|
6050.0000 -129.86220 -123.05081 6.81138 2.67080 -123.62366 970.69935
|
|
6055.0000 -129.63816 -122.27112 7.36704 2.76677 -122.23567 1041.89789
|
|
6060.0000 -130.93267 -123.86800 7.06467 2.68812 -123.37318 945.73852
|
|
6065.0000 -132.32403 -124.17170 8.15232 2.59801 -124.67643 926.49513
|
|
6070.0000 -130.11140 -122.73697 7.37443 2.65212 -123.89382 949.66284
|
|
6075.0000 -128.06116 -122.52570 5.53546 2.73983 -122.62534 993.10560
|
|
6080.0000 -131.27395 -125.30191 5.97204 2.67804 -123.51901 970.68146
|
|
6085.0000 -130.56337 -124.11392 6.44945 2.56137 -125.20626 918.06625
|
|
6090.0000 -130.72416 -123.97199 6.75218 2.64555 -123.98893 992.95464
|
|
6095.0000 -130.09374 -123.27761 6.81613 2.66376 -123.72551 919.87519
|
|
6100.0000 -131.26901 -124.05438 7.21463 2.61742 -124.39567 927.71461
|
|
6105.0000 -128.52103 -122.17385 6.34717 2.73419 -122.70693 1004.34874
|
|
6110.0000 -131.55937 -125.79990 5.75947 2.67662 -123.53954 1016.09779
|
|
6115.0000 -132.21489 -125.96450 6.25039 2.53887 -125.53174 858.40563
|
|
6120.0000 -130.03134 -122.30212 7.72922 2.67168 -123.61094 996.83019
|
|
6125.0000 -131.87550 -122.99307 8.88243 2.68865 -123.36556 1007.71384
|
|
6130.0000 -131.49556 -123.42836 8.06720 2.68607 -123.40282 1001.15052
|
|
6135.0000 -129.98001 -124.35706 5.62295 2.64639 -123.97666 949.40987
|
|
6140.0000 -130.86803 -124.74446 6.12357 2.59313 -124.74693 924.03668
|
|
6145.0000 -131.50130 -124.54438 6.95692 2.63056 -124.20564 938.06836
|
|
6150.0000 -129.99881 -123.49364 6.50518 2.65964 -123.78507 958.22208
|
|
6155.0000 -129.65286 -123.79557 5.85729 2.71615 -122.96780 992.95062
|
|
6160.0000 -130.31025 -122.71515 7.59510 2.71818 -122.93840 1000.25166
|
|
6165.0000 -131.06881 -124.43130 6.63751 2.64488 -123.99858 926.39061
|
|
6170.0000 -131.07729 -124.07766 6.99963 2.64976 -123.92804 943.80168
|
|
6175.0000 -129.96521 -123.11628 6.84893 2.64823 -123.95009 951.19829
|
|
6180.0000 -130.41414 -123.63542 6.77872 2.67647 -123.54169 1040.49264
|
|
6185.0000 -131.18774 -126.08391 5.10383 2.59802 -124.67627 885.30573
|
|
6190.0000 -130.69100 -123.93963 6.75137 2.57890 -124.95276 892.55679
|
|
6195.0000 -130.11678 -122.97338 7.14340 2.71206 -123.02702 992.88587
|
|
6200.0000 -130.52252 -122.69650 7.82602 2.70856 -123.07764 1033.59401
|
|
6205.0000 -130.66235 -124.46035 6.20199 2.64711 -123.96628 972.32221
|
|
6210.0000 -132.00248 -124.84283 7.15965 2.57070 -125.07145 909.16285
|
|
6215.0000 -131.43224 -124.68395 6.74828 2.59871 -124.66630 947.22495
|
|
6220.0000 -130.54357 -122.95590 7.58767 2.66405 -123.72131 974.76155
|
|
6225.0000 -130.06834 -122.67011 7.39823 2.75692 -122.37826 1013.75479
|
|
6230.0000 -129.93480 -123.02572 6.90909 2.72706 -122.81009 1044.10028
|
|
6235.0000 -128.33321 -123.56298 4.77024 2.74246 -122.58735 1039.25085
|
|
6240.0000 -129.07834 -121.99944 7.07890 2.68875 -123.36411 972.46186
|
|
6245.0000 -130.43670 -123.35074 7.08596 2.73140 -122.74734 1020.79589
|
|
6250.0000 -130.11023 -123.73063 6.37961 2.70368 -123.14811 990.57562
|
|
MELTING PROCESS: loop number 26 T-loop= 983.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 983.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.95887 -0.68204 0.84475
|
|
force_rgl> df(natom) -0.26607 -0.01560 -2.19505
|
|
6255.0000 -130.31294 -123.03826 7.27468 2.71121 -123.03932 1004.87183
|
|
6260.0000 -130.32988 -122.28549 8.04439 2.68366 -123.43773 994.54000
|
|
6265.0000 -132.02422 -124.36885 7.65537 2.69660 -123.25060 1030.01754
|
|
6270.0000 -131.44848 -124.68286 6.76563 2.60153 -124.62557 961.52543
|
|
6275.0000 -130.95016 -124.66633 6.28383 2.57414 -125.02158 925.07297
|
|
6280.0000 -131.94746 -124.73817 7.20930 2.61772 -124.39135 983.24216
|
|
6285.0000 -131.20288 -123.99632 7.20656 2.63400 -124.15591 957.78345
|
|
6290.0000 -132.11229 -124.53110 7.58119 2.59436 -124.72920 913.20528
|
|
6295.0000 -130.88899 -123.46789 7.42110 2.59200 -124.76330 911.33781
|
|
6300.0000 -131.18933 -124.23149 6.95785 2.65352 -123.87363 957.27473
|
|
6305.0000 -131.05558 -124.58873 6.46685 2.61450 -124.43795 941.03661
|
|
6310.0000 -130.48108 -123.78602 6.69506 2.63246 -124.17818 914.65570
|
|
6315.0000 -130.03784 -123.69383 6.34401 2.65528 -123.84822 955.60127
|
|
6320.0000 -129.82154 -122.27505 7.54649 2.78624 -121.95410 1082.09180
|
|
6325.0000 -130.42010 -123.43584 6.98426 2.73511 -122.69356 1023.58118
|
|
6330.0000 -131.68451 -124.84842 6.83608 2.57625 -124.99106 904.21877
|
|
6335.0000 -130.85790 -123.89683 6.96108 2.64335 -124.02063 961.17167
|
|
6340.0000 -129.66919 -123.15194 6.51725 2.74999 -122.47835 1030.44483
|
|
6345.0000 -129.24071 -122.47493 6.76578 2.71753 -122.94782 977.47471
|
|
6350.0000 -129.28086 -122.07080 7.21006 2.73150 -122.74576 998.50458
|
|
6355.0000 -129.39398 -122.43577 6.95821 2.77518 -122.11409 1033.34457
|
|
6360.0000 -129.33310 -121.55088 7.78222 2.74314 -122.57745 1029.35230
|
|
6365.0000 -130.07588 -123.76113 6.31475 2.73760 -122.65763 1034.24235
|
|
6370.0000 -132.24763 -126.53790 5.70973 2.53635 -125.56812 893.21824
|
|
6375.0000 -130.93251 -124.35579 6.57672 2.56239 -125.19151 907.84317
|
|
6380.0000 -128.89026 -122.57998 6.31027 2.74357 -122.57122 1051.35702
|
|
6385.0000 -129.81761 -122.73351 7.08411 2.75239 -122.44363 1036.37545
|
|
6390.0000 -130.41471 -123.08869 7.32603 2.69456 -123.28012 989.18323
|
|
6395.0000 -130.18733 -124.60153 5.58580 2.63590 -124.12837 932.33592
|
|
6400.0000 -132.14165 -125.34562 6.79602 2.59125 -124.77414 917.12585
|
|
6405.0000 -130.33588 -123.27307 7.06281 2.70832 -123.08112 969.88294
|
|
6410.0000 -129.84741 -122.73500 7.11241 2.73399 -122.70980 998.34984
|
|
6415.0000 -130.79209 -122.72786 8.06424 2.73406 -122.70881 1002.27504
|
|
6420.0000 -129.93661 -123.13828 6.79833 2.71586 -122.97201 1036.34554
|
|
6425.0000 -130.86584 -123.55312 7.31272 2.65924 -123.79082 980.63969
|
|
6430.0000 -132.65457 -125.13605 7.51852 2.63019 -124.21101 965.37025
|
|
6435.0000 -131.33602 -123.79293 7.54309 2.59025 -124.78861 933.79914
|
|
6440.0000 -131.24695 -125.66821 5.57874 2.63774 -124.10175 958.21642
|
|
6445.0000 -129.97767 -122.99283 6.98484 2.60947 -124.51070 933.75344
|
|
6450.0000 -130.40639 -125.41317 4.99322 2.64645 -123.97585 952.17598
|
|
6455.0000 -128.83128 -121.31217 7.51911 2.68051 -123.48329 989.37826
|
|
6460.0000 -129.85100 -123.13519 6.71581 2.76873 -122.20742 1069.01575
|
|
6465.0000 -131.72586 -124.68968 7.03618 2.69219 -123.31436 995.83541
|
|
6470.0000 -130.94703 -125.41131 5.53572 2.54479 -125.44615 875.02381
|
|
6475.0000 -129.94461 -122.76735 7.17726 2.66853 -123.65655 977.14215
|
|
6480.0000 -128.65540 -121.95270 6.70270 2.77511 -122.11517 1084.29573
|
|
6485.0000 -129.36237 -121.38975 7.97262 2.77276 -122.14911 1031.77102
|
|
6490.0000 -129.90220 -122.68727 7.21492 2.77095 -122.17522 1079.81876
|
|
6495.0000 -131.42270 -123.83334 7.58936 2.72264 -122.87390 1004.89016
|
|
6500.0000 -129.74727 -122.54553 7.20174 2.67414 -123.57541 985.41288
|
|
MELTING PROCESS: loop number 27 T-loop= 1008.0000000000000
|
|
main_MD> interactions number 27 at Temperature= 1008.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.21363 -1.89485 0.88215
|
|
force_rgl> df(natom) 0.62437 -1.61374 2.07170
|
|
6505.0000 -130.08173 -121.88635 8.19538 2.80290 -121.71323 1102.02410
|
|
6510.0000 -131.24464 -122.92378 8.32086 2.74344 -122.57312 1034.13073
|
|
6515.0000 -130.15357 -121.40649 8.74709 2.78854 -121.92091 1050.90299
|
|
6520.0000 -130.57045 -121.25330 9.31715 2.76552 -122.25377 1057.26544
|
|
6525.0000 -129.68745 -121.91939 7.76806 2.76999 -122.18915 1049.11297
|
|
6530.0000 -131.23514 -124.32329 6.91185 2.75345 -122.42832 998.50528
|
|
6535.0000 -129.92090 -121.57514 8.34576 2.72948 -122.77500 1018.94776
|
|
6540.0000 -128.61495 -120.26608 8.34887 2.81194 -121.58252 1073.95147
|
|
6545.0000 -130.47084 -122.35659 8.11425 2.81315 -121.56496 1101.65042
|
|
6550.0000 -129.83312 -122.17597 7.65715 2.74544 -122.54416 1031.47261
|
|
6555.0000 -131.03196 -125.17869 5.85328 2.60751 -124.53902 933.13556
|
|
6560.0000 -131.89067 -124.56376 7.32691 2.57892 -124.95255 909.76076
|
|
6565.0000 -128.89751 -121.35319 7.54432 2.73983 -122.62530 1051.50571
|
|
6570.0000 -129.99627 -124.10301 5.89326 2.71641 -122.96407 1002.45769
|
|
6575.0000 -129.67244 -123.84094 5.83150 2.59713 -124.68912 923.31045
|
|
6580.0000 -129.39666 -121.40950 7.98716 2.71573 -122.97391 1048.53542
|
|
6585.0000 -130.61275 -122.14958 8.46317 2.78959 -121.90570 1035.90088
|
|
6590.0000 -131.24313 -124.02294 7.22019 2.71753 -122.94786 991.18918
|
|
6595.0000 -130.73886 -123.46692 7.27194 2.67058 -123.62687 971.72880
|
|
6600.0000 -131.12484 -123.92978 7.19505 2.66742 -123.67257 999.55142
|
|
6605.0000 -131.29672 -122.70948 8.58723 2.69189 -123.31870 1024.36587
|
|
6610.0000 -130.51178 -124.45600 6.05578 2.67180 -123.60927 989.39896
|
|
6615.0000 -129.23492 -123.17636 6.05856 2.69729 -123.24065 999.62768
|
|
6620.0000 -130.86916 -123.20340 7.66576 2.69756 -123.23668 1028.93881
|
|
6625.0000 -130.10163 -123.92687 6.17476 2.70266 -123.16288 993.14923
|
|
6630.0000 -131.41411 -125.24878 6.16533 2.57123 -125.06379 898.98691
|
|
6635.0000 -130.98376 -124.16677 6.81699 2.60957 -124.50924 957.43610
|
|
6640.0000 -130.46221 -123.77123 6.69098 2.64274 -124.02952 985.98576
|
|
6645.0000 -130.07591 -123.35258 6.72333 2.73002 -122.76723 1028.06898
|
|
6650.0000 -131.50748 -124.49173 7.01575 2.63316 -124.16810 956.80190
|
|
6655.0000 -131.95912 -124.97317 6.98594 2.56811 -125.10891 869.75839
|
|
6660.0000 -131.40854 -124.89211 6.51644 2.61762 -124.39283 939.58944
|
|
6665.0000 -130.12992 -123.68715 6.44277 2.61002 -124.50266 909.40099
|
|
6670.0000 -131.51241 -124.13920 7.37321 2.69599 -123.25944 1017.95871
|
|
6675.0000 -130.78701 -125.13888 5.64813 2.59646 -124.69889 909.73909
|
|
6680.0000 -130.37122 -122.61000 7.76122 2.63006 -124.21296 952.84727
|
|
6685.0000 -129.46761 -120.99708 8.47053 2.83974 -121.18041 1094.66814
|
|
6690.0000 -130.65503 -122.82417 7.83085 2.84451 -121.11137 1088.78425
|
|
6695.0000 -131.12556 -123.54984 7.57573 2.71911 -122.92508 1021.45323
|
|
6700.0000 -130.55466 -122.57487 7.97979 2.72027 -122.90827 984.32217
|
|
6705.0000 -130.07598 -124.67679 5.39919 2.69546 -123.26706 1011.57005
|
|
6710.0000 -129.60610 -121.55934 8.04676 2.63363 -124.16123 959.55056
|
|
6715.0000 -129.32258 -120.47575 8.84683 2.81672 -121.51330 1072.25350
|
|
6720.0000 -127.37181 -120.28833 7.08348 2.90773 -120.19708 1126.02974
|
|
6725.0000 -129.76187 -121.76965 7.99222 2.82655 -121.37112 1026.70031
|
|
6730.0000 -128.58655 -122.07697 6.50958 2.82823 -121.34687 1095.11688
|
|
6735.0000 -129.34243 -120.75100 8.59143 2.79136 -121.88007 1053.62669
|
|
6740.0000 -129.02963 -123.11829 5.91134 2.78690 -121.94467 1073.68387
|
|
6745.0000 -129.98015 -122.39120 7.58894 2.74438 -122.55950 1004.00475
|
|
6750.0000 -130.63102 -124.97422 5.65680 2.65100 -123.91009 971.17164
|
|
MELTING PROCESS: loop number 28 T-loop= 1033.0000000000000
|
|
main_MD> interactions number 28 at Temperature= 1033.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.21764 0.51705 -0.46413
|
|
force_rgl> df(natom) -2.51156 -3.36265 5.40633
|
|
6755.0000 -131.49250 -123.72529 7.76721 2.60516 -124.57298 956.51301
|
|
6760.0000 -130.71416 -123.75599 6.95817 2.68735 -123.38428 996.77967
|
|
6765.0000 -130.75358 -123.90809 6.84549 2.68522 -123.41515 993.89136
|
|
6770.0000 -128.64367 -121.88510 6.75857 2.73060 -122.75889 1036.51353
|
|
6775.0000 -129.22097 -122.00946 7.21151 2.82696 -121.36531 1080.24057
|
|
6780.0000 -127.39584 -120.17091 7.22493 2.78026 -122.04070 1053.75783
|
|
6785.0000 -127.49676 -120.42089 7.07587 2.90176 -120.28342 1125.30352
|
|
6790.0000 -127.38395 -118.35145 9.03250 2.92094 -120.00612 1147.02308
|
|
6795.0000 -126.71337 -118.53719 8.17618 3.02121 -118.55596 1255.94834
|
|
6800.0000 -127.88266 -120.17358 7.70909 3.00338 -118.81379 1190.65780
|
|
6805.0000 -130.95366 -123.76294 7.19072 2.68917 -123.35801 992.65800
|
|
6810.0000 -130.10192 -121.49731 8.60462 2.76665 -122.23744 1074.49098
|
|
6815.0000 -129.27710 -121.82636 7.45074 2.79897 -121.77003 1056.59192
|
|
6820.0000 -128.75186 -121.52064 7.23121 2.79605 -121.81231 1056.19737
|
|
6825.0000 -127.63248 -120.47162 7.16086 2.83488 -121.25074 1092.51197
|
|
6830.0000 -130.27587 -122.97412 7.30175 2.83141 -121.30090 1057.61299
|
|
6835.0000 -130.63744 -122.22196 8.41548 2.71174 -123.03166 1020.22820
|
|
6840.0000 -128.26934 -121.94480 6.32454 2.80937 -121.61963 1074.12796
|
|
6845.0000 -128.75585 -121.03285 7.72300 2.80713 -121.65205 1035.47824
|
|
6850.0000 -130.32373 -123.57317 6.75056 2.75599 -122.39163 1075.98621
|
|
6855.0000 -130.82526 -124.08674 6.73851 2.66408 -123.72091 963.09452
|
|
6860.0000 -131.09653 -123.42429 7.67224 2.64435 -124.00621 951.93149
|
|
6865.0000 -129.56175 -121.73935 7.82241 2.76881 -122.20617 1049.35910
|
|
6870.0000 -128.77637 -121.92819 6.84818 2.71557 -122.97621 997.42655
|
|
6875.0000 -128.88298 -121.59101 7.29197 2.78967 -121.90455 1031.76772
|
|
6880.0000 -127.72662 -120.38633 7.34029 2.81251 -121.57427 1100.99880
|
|
6885.0000 -130.66157 -122.86437 7.79720 2.78933 -121.90953 1070.32462
|
|
6890.0000 -128.22450 -120.03630 8.18820 2.81864 -121.48554 1069.38016
|
|
6895.0000 -131.54712 -123.55913 7.98799 2.81498 -121.53848 1105.83378
|
|
6900.0000 -131.76189 -124.53518 7.22671 2.59725 -124.68738 931.62997
|
|
6905.0000 -129.00710 -121.36244 7.64465 2.75140 -122.45796 1059.61687
|
|
6910.0000 -129.54948 -122.68128 6.86820 2.83517 -121.24651 1114.34848
|
|
6915.0000 -129.91707 -122.84716 7.06990 2.74642 -122.53001 1019.80523
|
|
6920.0000 -131.61546 -123.67451 7.94094 2.64531 -123.99230 951.92540
|
|
6925.0000 -129.57382 -122.49560 7.07822 2.73726 -122.66258 1039.78893
|
|
6930.0000 -129.46079 -122.76310 6.69770 2.77206 -122.15922 1010.90242
|
|
6935.0000 -129.69031 -122.68313 7.00717 2.63494 -124.14235 946.64944
|
|
6940.0000 -129.87044 -124.24122 5.62921 2.67100 -123.62075 977.46589
|
|
6945.0000 -128.19478 -120.14471 8.05007 2.71998 -122.91248 1022.17838
|
|
6950.0000 -129.17158 -122.52068 6.65090 2.80821 -121.63648 1043.61229
|
|
6955.0000 -128.47013 -120.85848 7.61165 2.77837 -122.06790 1041.67724
|
|
6960.0000 -128.99878 -120.73620 8.26258 2.85398 -120.97444 1092.52387
|
|
6965.0000 -128.66361 -118.62480 10.03881 2.91657 -120.06925 1146.11896
|
|
6970.0000 -128.37087 -121.33838 7.03249 2.87986 -120.60021 1119.00611
|
|
6975.0000 -131.95351 -124.68611 7.26740 2.72988 -122.76919 996.23814
|
|
6980.0000 -131.77408 -124.60965 7.16443 2.62613 -124.26979 983.91903
|
|
6985.0000 -129.84171 -124.04835 5.79336 2.60076 -124.63664 905.93902
|
|
6990.0000 -131.38247 -123.53763 7.84485 2.63680 -124.11545 946.48459
|
|
6995.0000 -131.48950 -123.76813 7.72138 2.67148 -123.61381 1008.15905
|
|
7000.0000 -130.25957 -123.19392 7.06565 2.70431 -123.13907 1021.54585
|
|
MELTING PROCESS: loop number 29 T-loop= 1058.0000000000000
|
|
main_MD> interactions number 29 at Temperature= 1058.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.99316 -1.11603 0.29844
|
|
force_rgl> df(natom) 0.74455 -0.04204 0.62120
|
|
7005.0000 -130.16173 -122.62900 7.53273 2.71824 -122.93761 1039.13503
|
|
7010.0000 -128.27914 -120.43220 7.84695 2.78790 -121.93018 1104.60484
|
|
7015.0000 -129.31119 -122.49731 6.81388 2.88444 -120.53399 1155.89435
|
|
7020.0000 -127.56919 -121.14356 6.42563 2.81799 -121.49492 1075.87212
|
|
7025.0000 -130.55888 -122.61823 7.94065 2.77548 -122.10978 1082.30908
|
|
7030.0000 -129.59732 -122.11007 7.48725 2.76421 -122.27278 1083.47763
|
|
7035.0000 -130.85271 -123.47603 7.37669 2.66651 -123.68576 978.15929
|
|
7040.0000 -129.30220 -121.77491 7.52729 2.71685 -122.95775 1008.41309
|
|
7045.0000 -126.43827 -119.54067 6.89760 2.88892 -120.46912 1129.53387
|
|
7050.0000 -128.59669 -122.28919 6.30750 2.83707 -121.21900 1074.58002
|
|
7055.0000 -130.63148 -123.01571 7.61577 2.69624 -123.25575 966.89460
|
|
7060.0000 -128.91129 -120.82695 8.08434 2.82999 -121.32136 1111.61900
|
|
7065.0000 -129.34607 -121.51026 7.83581 2.78774 -121.93240 1087.68767
|
|
7070.0000 -130.05287 -122.09379 7.95908 2.85229 -120.99886 1095.26917
|
|
7075.0000 -130.25652 -124.37823 5.87828 2.68700 -123.38947 999.92531
|
|
7080.0000 -130.43803 -123.48618 6.95185 2.61845 -124.38083 938.75943
|
|
7085.0000 -129.68554 -123.05139 6.63415 2.65724 -123.81974 965.92685
|
|
7090.0000 -128.49232 -121.44754 7.04479 2.78122 -122.02673 1058.22587
|
|
7095.0000 -129.89408 -122.31058 7.58351 2.80151 -121.73334 1081.84846
|
|
7100.0000 -130.39012 -123.72332 6.66681 2.67613 -123.54662 976.28447
|
|
7105.0000 -130.56827 -123.08121 7.48706 2.67896 -123.50563 1006.27422
|
|
7110.0000 -128.29298 -122.52852 5.76446 2.72723 -122.80762 1003.03693
|
|
7115.0000 -129.88068 -123.43752 6.44317 2.65370 -123.87103 932.98944
|
|
7120.0000 -128.54357 -122.45746 6.08611 2.66036 -123.77464 966.17532
|
|
7125.0000 -128.88351 -121.58815 7.29536 2.77808 -122.07219 1054.65957
|
|
7130.0000 -127.77428 -120.08459 7.68969 2.82809 -121.34896 1128.61719
|
|
7135.0000 -130.66799 -121.73094 8.93705 2.76637 -122.24158 1058.95999
|
|
7140.0000 -131.07425 -123.90436 7.16990 2.81913 -121.47844 1062.18669
|
|
7145.0000 -129.40509 -124.21253 5.19256 2.64850 -123.94621 945.60733
|
|
7150.0000 -130.94391 -123.11405 7.82985 2.63978 -124.07233 1007.86320
|
|
7155.0000 -131.19518 -123.39199 7.80320 2.66578 -123.69635 1001.08276
|
|
7160.0000 -130.01275 -123.22946 6.78329 2.68392 -123.43401 979.83319
|
|
7165.0000 -129.47619 -121.50503 7.97116 2.70586 -123.11659 981.81203
|
|
7170.0000 -128.42967 -120.47487 7.95479 2.85923 -120.89861 1079.44418
|
|
7175.0000 -129.83585 -121.37683 8.45902 2.87439 -120.67924 1110.97621
|
|
7180.0000 -128.63134 -120.76261 7.86873 2.87960 -120.60401 1146.53514
|
|
7185.0000 -128.22308 -120.47297 7.75011 2.86585 -120.80280 1085.45334
|
|
7190.0000 -127.98483 -120.20868 7.77615 2.93659 -119.77975 1161.09632
|
|
7195.0000 -129.65506 -122.33127 7.32379 2.83637 -121.22914 1074.28420
|
|
7200.0000 -129.19516 -122.45854 6.73662 2.80640 -121.66260 1100.94886
|
|
7205.0000 -129.81004 -122.44532 7.36473 2.77713 -122.08588 1074.47673
|
|
7210.0000 -129.83478 -122.70625 7.12853 2.80507 -121.68186 1094.38629
|
|
7215.0000 -130.07568 -122.06470 8.01098 2.77518 -122.11405 1020.39337
|
|
7220.0000 -129.61270 -122.98146 6.63125 2.81583 -121.52624 1050.30923
|
|
7225.0000 -129.42624 -122.25591 7.17033 2.69765 -123.23539 977.52973
|
|
7230.0000 -129.64841 -123.10039 6.54802 2.75080 -122.46665 1040.42547
|
|
7235.0000 -130.29486 -122.18337 8.11149 2.71434 -122.99407 1002.98876
|
|
7240.0000 -130.07876 -121.25220 8.82656 2.76939 -122.19784 1062.58345
|
|
7245.0000 -131.17734 -124.44114 6.73620 2.73617 -122.67827 1036.37674
|
|
7250.0000 -131.39534 -124.97754 6.41780 2.59840 -124.67084 893.44251
|
|
MELTING PROCESS: loop number 30 T-loop= 1083.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1083.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.94449 1.51142 1.68468
|
|
force_rgl> df(natom) 3.47087 -1.94147 0.90614
|
|
7255.0000 -131.85236 -125.21296 6.63940 2.59315 -124.74670 938.93693
|
|
7260.0000 -130.35976 -122.91421 7.44554 2.64933 -123.93417 978.58425
|
|
7265.0000 -129.00639 -121.41054 7.59585 2.82440 -121.40226 1087.83278
|
|
7270.0000 -130.31346 -122.74806 7.56540 2.72776 -122.79994 1053.43343
|
|
7275.0000 -130.74139 -124.58694 6.15445 2.66033 -123.77518 979.44118
|
|
7280.0000 -129.04002 -121.86145 7.17857 2.70441 -123.13757 987.66743
|
|
7285.0000 -128.20922 -121.08411 7.12511 2.80847 -121.63264 1052.88637
|
|
7290.0000 -130.28991 -123.07726 7.21265 2.79290 -121.85784 1039.62932
|
|
7295.0000 -131.08388 -123.43383 7.65006 2.66086 -123.76740 993.90567
|
|
7300.0000 -130.84537 -125.38107 5.46430 2.66574 -123.69683 987.75081
|
|
7305.0000 -129.36237 -122.61500 6.74736 2.68243 -123.45550 981.39506
|
|
7310.0000 -130.90896 -124.98896 5.92000 2.61819 -124.38460 955.80415
|
|
7315.0000 -130.68175 -122.20222 8.47953 2.66921 -123.64668 998.11480
|
|
7320.0000 -130.87488 -123.31544 7.55944 2.73844 -122.64546 1045.94233
|
|
7325.0000 -128.85430 -123.43562 5.41867 2.71936 -122.92137 1056.12482
|
|
7330.0000 -129.48275 -122.27625 7.20650 2.75927 -122.34419 1062.85254
|
|
7335.0000 -128.01885 -119.75307 8.26578 2.83266 -121.28287 1079.49972
|
|
7340.0000 -129.83309 -121.82145 8.01164 2.90924 -120.17530 1169.65123
|
|
7345.0000 -130.00228 -122.33090 7.67138 2.76050 -122.32648 1046.76605
|
|
7350.0000 -130.03489 -122.77494 7.25995 2.76947 -122.19668 1061.87401
|
|
7355.0000 -130.65852 -123.50601 7.15251 2.77108 -122.17334 1046.30083
|
|
7360.0000 -128.76367 -121.75228 7.01140 2.75332 -122.43025 1022.17428
|
|
7365.0000 -129.76644 -123.60915 6.15729 2.72082 -122.90023 959.93588
|
|
7370.0000 -129.64015 -121.84713 7.79302 2.76356 -122.28220 1052.20384
|
|
7375.0000 -128.51412 -119.70569 8.80843 2.87735 -120.63648 1100.84019
|
|
7380.0000 -128.07218 -120.20968 7.86250 2.90640 -120.21640 1143.07214
|
|
7385.0000 -126.95306 -119.22044 7.73262 2.94521 -119.65510 1140.86209
|
|
7390.0000 -127.19459 -118.43268 8.76191 3.06117 -117.97792 1266.30789
|
|
7395.0000 -128.95006 -120.67562 8.27444 2.97153 -119.27443 1207.16797
|
|
7400.0000 -130.58742 -122.08016 8.50726 2.81288 -121.56888 1105.12572
|
|
7405.0000 -129.33900 -121.93668 7.40232 2.77543 -122.11050 1051.02451
|
|
7410.0000 -129.97707 -122.67562 7.30145 2.75942 -122.34203 1058.69871
|
|
7415.0000 -130.25510 -123.07167 7.18343 2.76988 -122.19075 1079.86340
|
|
7420.0000 -129.27638 -121.43172 7.84467 2.75019 -122.47556 1049.83963
|
|
7425.0000 -129.08095 -121.11566 7.96529 2.88141 -120.57770 1118.87320
|
|
7430.0000 -128.68110 -121.04698 7.63412 2.87914 -120.61065 1090.54364
|
|
7435.0000 -128.55120 -118.97963 9.57157 2.91899 -120.03428 1167.14808
|
|
7440.0000 -126.78384 -118.89593 7.88790 2.99342 -118.95783 1212.53107
|
|
7445.0000 -128.25772 -119.77076 8.48696 2.87426 -120.68115 1083.99081
|
|
7450.0000 -128.76120 -119.30120 9.46000 2.97931 -119.16184 1186.32452
|
|
7455.0000 -128.51372 -120.23453 8.27919 2.93837 -119.75403 1140.42628
|
|
7460.0000 -129.46056 -120.70410 8.75646 2.99684 -118.90840 1224.10868
|
|
7465.0000 -130.12661 -122.80263 7.32398 2.85452 -120.96672 1120.96357
|
|
7470.0000 -129.81995 -122.06431 7.75564 2.77716 -122.08552 1064.84981
|
|
7475.0000 -129.75187 -121.49666 8.25521 2.80508 -121.68167 1108.73130
|
|
7480.0000 -128.77878 -121.10926 7.66952 2.84868 -121.05110 1128.78347
|
|
7485.0000 -128.87828 -122.00185 6.87643 2.87011 -120.74124 1110.07631
|
|
7490.0000 -129.16628 -122.37432 6.79196 2.81129 -121.59191 1093.85083
|
|
7495.0000 -131.31541 -121.68043 9.63498 2.74940 -122.48700 1066.59898
|
|
7500.0000 -129.72033 -123.27023 6.45010 2.67234 -123.60138 963.48822
|
|
MELTING PROCESS: loop number 31 T-loop= 1108.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1108.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.13787 0.18144 2.70856
|
|
force_rgl> df(natom) 1.30566 -1.83891 1.12998
|
|
7505.0000 -129.81334 -121.47969 8.33365 2.76709 -122.23110 1053.17695
|
|
7510.0000 -128.97979 -122.06816 6.91163 2.75864 -122.35338 1028.59257
|
|
7515.0000 -129.12942 -121.55284 7.57658 2.84946 -121.03978 1091.53044
|
|
7520.0000 -128.77132 -120.70700 8.06432 2.81830 -121.49041 1072.48134
|
|
7525.0000 -130.94819 -123.14291 7.80528 2.76134 -122.31434 1030.78946
|
|
7530.0000 -129.80715 -122.20659 7.60056 2.78362 -121.99203 1068.86785
|
|
7535.0000 -129.69694 -122.12192 7.57502 2.80140 -121.73485 1101.49800
|
|
7540.0000 -130.67316 -122.39712 8.27605 2.74247 -122.58715 1044.98887
|
|
7545.0000 -128.41759 -120.48210 7.93549 2.83845 -121.19910 1098.98136
|
|
7550.0000 -127.21351 -118.86424 8.34927 2.92941 -119.88353 1197.44886
|
|
7555.0000 -128.30616 -120.10867 8.19749 2.96961 -119.30223 1194.49832
|
|
7560.0000 -129.19360 -120.84886 8.34475 2.90629 -120.21800 1163.69460
|
|
7565.0000 -127.05503 -120.27525 6.77978 2.92012 -120.01798 1152.43231
|
|
7570.0000 -128.58131 -120.53208 8.04922 2.85951 -120.89443 1082.35394
|
|
7575.0000 -128.93064 -120.78863 8.14201 2.91429 -120.10225 1186.03006
|
|
7580.0000 -130.15324 -121.28096 8.87228 2.82878 -121.33899 1109.36424
|
|
7585.0000 -127.45139 -120.13116 7.32023 2.85436 -120.96894 1130.06504
|
|
7590.0000 -128.74304 -120.66799 8.07506 2.85387 -120.97611 1081.70897
|
|
7595.0000 -129.79471 -121.26438 8.53033 2.88595 -120.51214 1123.35147
|
|
7600.0000 -128.16226 -120.72406 7.43820 2.86818 -120.76906 1069.39555
|
|
7605.0000 -127.08307 -119.44845 7.63462 2.89744 -120.34589 1125.96974
|
|
7610.0000 -128.19789 -118.97641 9.22148 2.97409 -119.23737 1171.15834
|
|
7615.0000 -129.21834 -122.72827 6.49007 2.81312 -121.56541 1050.45983
|
|
7620.0000 -129.83903 -123.03104 6.80799 2.72916 -122.77965 1052.44567
|
|
7625.0000 -130.24347 -122.41129 7.83217 2.72166 -122.88819 1029.63320
|
|
7630.0000 -128.83436 -120.33449 8.49988 2.86913 -120.75529 1121.39192
|
|
7635.0000 -130.57403 -120.27580 10.29823 2.89623 -120.36345 1169.59937
|
|
7640.0000 -128.90655 -121.10187 7.80468 2.85434 -120.96931 1073.83748
|
|
7645.0000 -129.53263 -120.48713 9.04550 2.88901 -120.46781 1141.88806
|
|
7650.0000 -129.05463 -120.95788 8.09676 2.86172 -120.86250 1111.08893
|
|
7655.0000 -128.73034 -120.81524 7.91510 2.87091 -120.72955 1113.93215
|
|
7660.0000 -130.97757 -120.11129 10.86629 2.92424 -119.95837 1211.91368
|
|
7665.0000 -127.79031 -118.27858 9.51174 2.90966 -120.16915 1163.10875
|
|
7670.0000 -130.19677 -121.53576 8.66101 2.95900 -119.45566 1198.85380
|
|
7675.0000 -129.03806 -121.65588 7.38218 2.77927 -122.05491 1033.60439
|
|
7680.0000 -128.37606 -121.05450 7.32155 2.83768 -121.21015 1090.09300
|
|
7685.0000 -130.67946 -124.21540 6.46406 2.75117 -122.46141 1001.30025
|
|
7690.0000 -128.69781 -122.08576 6.61205 2.75444 -122.41403 1031.77277
|
|
7695.0000 -129.11446 -120.52716 8.58730 2.86087 -120.87479 1108.85349
|
|
7700.0000 -128.29671 -120.49936 7.79735 2.90697 -120.20815 1131.57836
|
|
7705.0000 -130.50762 -122.76857 7.73904 2.79831 -121.77957 1068.11994
|
|
7710.0000 -131.35873 -124.54700 6.81173 2.65280 -123.88409 968.18576
|
|
7715.0000 -130.56644 -123.62439 6.94205 2.69643 -123.25299 999.63273
|
|
7720.0000 -130.39181 -123.18627 7.20554 2.67950 -123.49789 1002.19512
|
|
7725.0000 -129.18710 -122.00213 7.18498 2.79867 -121.77435 1068.28397
|
|
7730.0000 -129.29111 -121.89208 7.39903 2.77733 -122.08296 1097.60610
|
|
7735.0000 -129.09719 -121.21830 7.87890 2.79188 -121.87256 1071.20143
|
|
7740.0000 -128.78643 -121.36359 7.42283 2.81823 -121.49148 1083.27280
|
|
7745.0000 -129.59144 -122.09750 7.49394 2.78461 -121.97766 1065.74630
|
|
7750.0000 -130.88734 -122.97290 7.91443 2.76598 -122.24711 1053.38240
|
|
MELTING PROCESS: loop number 32 T-loop= 1133.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1133.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.16039 1.53458 -2.02901
|
|
force_rgl> df(natom) 1.42647 0.95460 1.38688
|
|
7755.0000 -130.31911 -122.25399 8.06512 2.74681 -122.52442 1048.38414
|
|
7760.0000 -128.60479 -122.12296 6.48183 2.74282 -122.58205 1033.17765
|
|
7765.0000 -130.57755 -123.08219 7.49536 2.75835 -122.35747 1052.54301
|
|
7770.0000 -128.78635 -120.76034 8.02601 2.74025 -122.61929 1010.87927
|
|
7775.0000 -128.40072 -121.29209 7.10863 2.77490 -122.11820 1039.36359
|
|
7780.0000 -130.37995 -121.73062 8.64933 2.82180 -121.43989 1083.16307
|
|
7785.0000 -130.07057 -123.62404 6.44653 2.74357 -122.57122 1015.76384
|
|
7790.0000 -129.99520 -121.86338 8.13182 2.75729 -122.37283 1028.78576
|
|
7795.0000 -130.11079 -123.48142 6.62938 2.78847 -121.92187 1052.42796
|
|
7800.0000 -128.66590 -121.19675 7.46915 2.73343 -122.71798 1029.88574
|
|
7805.0000 -127.29564 -119.50543 7.79021 2.90702 -120.20739 1143.52260
|
|
7810.0000 -125.47565 -117.42920 8.04645 2.98433 -119.08922 1200.23089
|
|
7815.0000 -129.50567 -120.76897 8.73670 2.91587 -120.07934 1183.03795
|
|
7820.0000 -128.28435 -119.22657 9.05778 2.89208 -120.42341 1125.42092
|
|
7825.0000 -128.13996 -120.06687 8.07308 2.98435 -119.08893 1201.84629
|
|
7830.0000 -126.12735 -118.80608 7.32126 2.91695 -120.06372 1120.07845
|
|
7835.0000 -128.42685 -118.03575 10.39110 3.00303 -118.81878 1225.98434
|
|
7840.0000 -128.88388 -119.97335 8.91053 2.97375 -119.24236 1232.07996
|
|
7845.0000 -128.91561 -121.50410 7.41151 2.88239 -120.56364 1143.84274
|
|
7850.0000 -129.39261 -121.55003 7.84258 2.89340 -120.40440 1146.24976
|
|
7855.0000 -128.23428 -120.72788 7.50640 2.83338 -121.27240 1137.83893
|
|
7860.0000 -129.07320 -122.13876 6.93444 2.81581 -121.52646 1082.27773
|
|
7865.0000 -129.00171 -121.01803 7.98369 2.85002 -121.03175 1121.57633
|
|
7870.0000 -129.75184 -121.85025 7.90159 2.82855 -121.34221 1102.63910
|
|
7875.0000 -127.25991 -119.49996 7.75996 2.80880 -121.62794 1033.26239
|
|
7880.0000 -126.93002 -117.71377 9.21625 2.98489 -119.08125 1247.63639
|
|
7885.0000 -128.89824 -119.21252 9.68571 3.09874 -117.43461 1261.66559
|
|
7890.0000 -130.76422 -121.25176 9.51246 2.86611 -120.79905 1167.85512
|
|
7895.0000 -129.12235 -120.91881 8.20353 2.80252 -121.71873 1059.99083
|
|
7900.0000 -126.61113 -118.74722 7.86391 2.93912 -119.74318 1189.84044
|
|
7905.0000 -129.33609 -121.53286 7.80323 2.85083 -121.02000 1123.23472
|
|
7910.0000 -128.11765 -119.61796 8.49969 2.83679 -121.22308 1136.19206
|
|
7915.0000 -130.33602 -121.94521 8.39081 2.84807 -121.05987 1102.77857
|
|
7920.0000 -127.98489 -120.51904 7.46585 2.89718 -120.34965 1157.04508
|
|
7925.0000 -129.33982 -121.70540 7.63442 2.79175 -121.87443 1062.09918
|
|
7930.0000 -128.94219 -120.70519 8.23700 2.79182 -121.87345 1102.41018
|
|
7935.0000 -128.78230 -120.70769 8.07461 2.88077 -120.58694 1135.59942
|
|
7940.0000 -127.75537 -118.75533 9.00004 2.88166 -120.57410 1095.87391
|
|
7945.0000 -129.15624 -120.29218 8.86407 2.94271 -119.69118 1167.06309
|
|
7950.0000 -128.73163 -120.77416 7.95747 2.85043 -121.02581 1112.77575
|
|
7955.0000 -128.06771 -119.07213 8.99558 2.90551 -120.22922 1160.27355
|
|
7960.0000 -129.16384 -120.66848 8.49536 2.88898 -120.46828 1140.28080
|
|
7965.0000 -128.92854 -121.59975 7.32879 2.84153 -121.15457 1111.37480
|
|
7970.0000 -128.62965 -121.96118 6.66847 2.80055 -121.74715 1055.22259
|
|
7975.0000 -128.90317 -121.36613 7.53705 2.81090 -121.59757 1037.78415
|
|
7980.0000 -126.96887 -118.61964 8.34924 2.95569 -119.50356 1176.19992
|
|
7985.0000 -129.26494 -121.76218 7.50276 2.94052 -119.72285 1162.56689
|
|
7990.0000 -130.28590 -122.58367 7.70224 2.73458 -122.70126 1010.28366
|
|
7995.0000 -130.10461 -123.02888 7.07573 2.70996 -123.05735 982.75982
|
|
8000.0000 -129.49711 -122.53425 6.96285 2.75411 -122.41885 1036.16798
|
|
MELTING PROCESS: loop number 33 T-loop= 1158.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1158.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.72281 -2.33206 -2.23131
|
|
force_rgl> df(natom) -0.15256 2.71353 -0.64349
|
|
8005.0000 -130.43772 -122.60029 7.83743 2.74424 -122.56154 1039.94313
|
|
8010.0000 -129.22698 -122.69130 6.53568 2.67800 -123.51963 953.22986
|
|
8015.0000 -128.39391 -120.20083 8.19308 2.81067 -121.60081 1069.78007
|
|
8020.0000 -129.76461 -121.20499 8.55962 2.94655 -119.63569 1170.44901
|
|
8025.0000 -130.21283 -122.30983 7.90300 2.82577 -121.38247 1119.01838
|
|
8030.0000 -127.80045 -120.01200 7.78846 2.87672 -120.64561 1128.82018
|
|
8035.0000 -126.84533 -117.60918 9.23616 3.01937 -118.58257 1209.82810
|
|
8040.0000 -126.55970 -118.54738 8.01232 3.08117 -117.68874 1275.86843
|
|
8045.0000 -127.42063 -118.84827 8.57237 2.97435 -119.23364 1215.10724
|
|
8050.0000 -127.46804 -120.20315 7.26489 2.99168 -118.98295 1196.70855
|
|
8055.0000 -127.18709 -120.03031 7.15678 2.98319 -119.10577 1169.35970
|
|
8060.0000 -126.57808 -119.65634 6.92174 2.96894 -119.31192 1204.86017
|
|
8065.0000 -127.88164 -118.73933 9.14230 2.93365 -119.82230 1134.67213
|
|
8070.0000 -125.82458 -115.50881 10.31577 3.06545 -117.91609 1314.16246
|
|
8075.0000 -126.40935 -116.83855 9.57080 3.19951 -115.97727 1327.32708
|
|
8080.0000 -127.40725 -119.51742 7.88984 3.06097 -117.98089 1246.71213
|
|
8085.0000 -129.33847 -120.48508 8.85339 2.88453 -120.53258 1097.57788
|
|
8090.0000 -128.19666 -118.44951 9.74714 2.90869 -120.18324 1181.25242
|
|
8095.0000 -128.11421 -121.54248 6.57173 2.94655 -119.63565 1153.36893
|
|
8100.0000 -128.81984 -119.84396 8.97588 2.86336 -120.83883 1123.39802
|
|
8105.0000 -127.91622 -120.00427 7.91194 2.85611 -120.94361 1067.81710
|
|
8110.0000 -127.74439 -119.39366 8.35073 2.90249 -120.27283 1156.93288
|
|
8115.0000 -128.55801 -122.27371 6.28430 2.92488 -119.94913 1178.93646
|
|
8120.0000 -128.05457 -120.32110 7.73347 2.89113 -120.43724 1119.74586
|
|
8125.0000 -128.40609 -119.22848 9.17762 2.94053 -119.72267 1199.56925
|
|
8130.0000 -128.02417 -119.57653 8.44764 2.97994 -119.15285 1209.46895
|
|
8135.0000 -125.57735 -116.15749 9.41986 3.02039 -118.56773 1252.56174
|
|
8140.0000 -125.18724 -115.45114 9.73610 3.20714 -115.86697 1369.61839
|
|
8145.0000 -124.39417 -114.59555 9.79861 3.20264 -115.93202 1363.55166
|
|
8150.0000 -127.80318 -118.51124 9.29194 3.16960 -116.40985 1330.81475
|
|
8155.0000 -128.28166 -119.36916 8.91250 2.98517 -119.07710 1188.96194
|
|
8160.0000 -128.13944 -119.59263 8.54681 3.00284 -118.82155 1253.12806
|
|
8165.0000 -127.00479 -118.37905 8.62574 3.03601 -118.34193 1249.60291
|
|
8170.0000 -127.80558 -119.09341 8.71217 3.00779 -118.75004 1201.14565
|
|
8175.0000 -128.28853 -119.19013 9.09840 2.97372 -119.24277 1170.39454
|
|
8180.0000 -126.80018 -118.85360 7.94658 2.91561 -120.08315 1113.92343
|
|
8185.0000 -127.93680 -119.11394 8.82287 3.02905 -118.44254 1268.18958
|
|
8190.0000 -128.27792 -119.86726 8.41066 2.95166 -119.56181 1164.65303
|
|
8195.0000 -127.96885 -120.12411 7.84473 2.90491 -120.23785 1155.97575
|
|
8200.0000 -127.84241 -119.88593 7.95649 2.98475 -119.08322 1223.65104
|
|
8205.0000 -129.13132 -120.87258 8.25875 2.93939 -119.73919 1186.28124
|
|
8210.0000 -128.71500 -119.75039 8.96461 2.90487 -120.23849 1145.09690
|
|
8215.0000 -129.31833 -122.08711 7.23122 2.83854 -121.19773 1109.20196
|
|
8220.0000 -127.65283 -119.81509 7.83773 2.82784 -121.35255 1096.12534
|
|
8225.0000 -130.40720 -122.39659 8.01062 2.80521 -121.67974 1094.67365
|
|
8230.0000 -128.72718 -121.56659 7.16060 2.77383 -122.13356 1057.15615
|
|
8235.0000 -129.76169 -121.93193 7.82976 2.77778 -122.07645 1050.65139
|
|
8240.0000 -127.63148 -118.61869 9.01279 2.87750 -120.63435 1122.55078
|
|
8245.0000 -128.40018 -118.74448 9.65569 3.05069 -118.12958 1257.27775
|
|
8250.0000 -126.99063 -119.50183 7.48880 2.98359 -119.09996 1197.92761
|
|
MELTING PROCESS: loop number 34 T-loop= 1183.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1183.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.24422 -0.41775 -2.97023
|
|
force_rgl> df(natom) 0.85912 -1.35526 -3.01053
|
|
8255.0000 -128.61777 -120.21508 8.40270 2.86246 -120.85177 1123.77246
|
|
8260.0000 -128.91062 -117.74490 11.16572 2.97948 -119.15942 1198.60133
|
|
8265.0000 -124.68419 -117.58462 7.09957 3.04000 -118.28415 1268.21816
|
|
8270.0000 -126.90921 -116.84638 10.06283 3.15955 -116.55520 1331.46168
|
|
8275.0000 -127.96684 -117.98919 9.97765 3.02411 -118.51404 1244.47800
|
|
8280.0000 -127.31777 -118.84377 8.47400 3.07107 -117.83486 1248.17050
|
|
8285.0000 -127.36671 -119.90382 7.46289 2.92397 -119.96217 1151.23995
|
|
8290.0000 -127.90956 -120.47069 7.43886 2.92267 -119.98102 1136.33472
|
|
8295.0000 -128.48676 -120.41667 8.07010 2.91314 -120.11883 1124.72058
|
|
8300.0000 -126.86045 -119.95821 6.90224 2.98009 -119.15057 1210.18015
|
|
8305.0000 -127.21133 -119.52120 7.69013 2.92532 -119.94276 1128.95191
|
|
8310.0000 -125.53922 -118.71168 6.82754 2.92011 -120.01802 1168.10758
|
|
8315.0000 -125.94239 -117.44450 8.49789 3.10691 -117.31646 1267.66156
|
|
8320.0000 -126.29108 -118.70152 7.58956 3.00811 -118.74531 1216.87827
|
|
8325.0000 -130.28881 -120.40542 9.88339 2.97037 -119.29115 1183.73806
|
|
8330.0000 -127.65604 -119.18322 8.47282 2.87768 -120.63168 1098.77708
|
|
8335.0000 -127.47172 -118.24044 9.23128 3.01975 -118.57701 1216.96328
|
|
8340.0000 -128.10153 -119.14675 8.95478 2.99674 -118.90984 1193.59788
|
|
8345.0000 -127.96082 -119.55131 8.40951 2.86654 -120.79276 1109.48832
|
|
8350.0000 -127.30373 -119.17676 8.12697 2.93860 -119.75062 1210.80544
|
|
8355.0000 -126.12955 -118.95125 7.17830 3.02359 -118.52151 1196.87468
|
|
8360.0000 -126.92710 -117.16280 9.76430 3.07775 -117.73820 1242.81653
|
|
8365.0000 -127.16353 -118.43294 8.73059 3.12221 -117.09519 1293.36909
|
|
8370.0000 -128.40795 -118.36383 10.04412 2.99323 -118.96062 1183.12401
|
|
8375.0000 -129.15991 -122.17316 6.98675 2.86757 -120.77791 1130.34443
|
|
8380.0000 -128.17808 -119.75825 8.41983 2.89484 -120.38349 1179.12868
|
|
8385.0000 -127.75828 -121.33117 6.42711 2.92336 -119.97107 1100.17541
|
|
8390.0000 -128.25450 -117.30291 10.95159 2.99652 -118.91306 1264.32679
|
|
8395.0000 -126.19988 -117.49663 8.70324 3.14220 -116.80615 1283.01716
|
|
8400.0000 -127.44480 -119.13271 8.31209 3.00202 -118.83348 1263.79276
|
|
8405.0000 -127.91402 -118.80669 9.10733 2.96849 -119.31836 1213.58972
|
|
8410.0000 -124.71722 -117.20979 7.50743 3.10194 -117.38829 1297.48891
|
|
8415.0000 -126.99123 -120.16816 6.82306 2.95960 -119.44697 1143.42328
|
|
8420.0000 -126.69361 -117.24237 9.45123 2.99261 -118.96960 1238.53244
|
|
8425.0000 -127.88925 -118.31732 9.57193 3.08212 -117.67499 1254.55790
|
|
8430.0000 -127.54872 -118.17393 9.37480 3.00625 -118.77229 1235.35055
|
|
8435.0000 -129.06936 -121.51463 7.55473 2.93763 -119.76464 1171.00824
|
|
8440.0000 -127.89311 -119.88756 8.00555 2.83075 -121.31039 1070.76260
|
|
8445.0000 -128.40403 -121.05642 7.34762 2.91802 -120.04835 1150.22100
|
|
8450.0000 -129.94836 -119.63200 10.31636 2.87752 -120.63402 1191.32973
|
|
8455.0000 -128.23482 -119.74915 8.48567 2.91133 -120.14510 1161.39536
|
|
8460.0000 -129.25200 -119.27304 9.97896 3.02541 -118.49520 1242.22358
|
|
8465.0000 -127.11224 -119.02312 8.08911 2.88615 -120.50920 1190.42678
|
|
8470.0000 -128.03107 -120.47505 7.55602 2.95675 -119.48817 1176.30420
|
|
8475.0000 -126.82394 -120.44515 6.37879 2.89898 -120.32370 1141.32171
|
|
8480.0000 -128.04238 -117.96002 10.08236 2.96391 -119.38456 1233.74870
|
|
8485.0000 -128.91953 -119.37797 9.54156 2.97505 -119.22347 1241.48887
|
|
8490.0000 -127.64710 -120.14443 7.50267 2.97408 -119.23756 1174.09779
|
|
8495.0000 -128.13563 -118.96155 9.17408 2.90853 -120.18551 1144.32973
|
|
8500.0000 -128.27353 -121.61196 6.66157 2.86998 -120.74303 1122.31676
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 8 [min], 51.8200753 [s].
|
|
main_MD> Deallocating global variables
|