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_16.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 = 16 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: 16 1600
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main_MD> Size of nv and nvoiz: 16 1600
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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 = 16
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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> -0.11273599670635548 1.5418427588066663E-002 5.0149228899343257E-003 initial drift of cluster / NP1 for coalescence
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init> 0.41789805628362547 0.34132905066584646 0.24341205991666728 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9474241988141118E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.17551 -0.00519 1.26718
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force_rgl> df(natom) -1.30916 -1.94232 -0.69916
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preparo> THERMALIZATION PROCESS AT 329.16460119187445
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -36.651063003043731 0.27029447698601594 -36.921357480029748 3.9646138682866076E-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= 354.00000000000000
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main_MD> interactions number 1 at Temperature= 354.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.54054 2.91550 1.25578
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force_rgl> df(natom) -0.42180 -0.37767 -1.20649
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5.0000 -37.41224 -36.77873 0.63350 1.64947 -36.72649 322.16180
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10.0000 -37.30482 -36.60786 0.69696 1.64430 -36.75937 324.12581
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15.0000 -37.12474 -36.48546 0.63928 1.67964 -36.53492 373.86906
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20.0000 -37.51532 -36.54582 0.96950 1.69169 -36.45843 407.80693
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25.0000 -37.37196 -36.57673 0.79523 1.67071 -36.59163 366.20597
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30.0000 -37.13402 -36.17648 0.95754 1.69424 -36.44223 397.84214
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35.0000 -37.27587 -36.47430 0.80157 1.70834 -36.35274 423.72472
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40.0000 -37.27539 -36.26962 1.00577 1.67995 -36.53296 389.11217
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45.0000 -37.50950 -36.65709 0.85241 1.67647 -36.55508 385.85394
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50.0000 -37.09661 -36.48168 0.61493 1.69363 -36.44612 378.69030
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55.0000 -37.32786 -36.35953 0.96833 1.69522 -36.43600 389.66244
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60.0000 -37.05279 -36.37155 0.68123 1.69798 -36.41851 408.83798
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65.0000 -37.21512 -36.47476 0.74037 1.68702 -36.48811 393.95339
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70.0000 -37.15058 -36.09210 1.05848 1.69918 -36.41089 395.57277
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75.0000 -37.35496 -36.41412 0.94084 1.72465 -36.24914 437.34921
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80.0000 -37.12081 -36.49038 0.63043 1.70688 -36.36198 396.69008
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85.0000 -37.26862 -36.58135 0.68727 1.66716 -36.61416 347.44072
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90.0000 -37.37487 -36.61787 0.75700 1.68030 -36.53076 394.92306
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95.0000 -37.57167 -36.70066 0.87100 1.67825 -36.54378 380.09920
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100.0000 -37.36204 -36.53411 0.82793 1.64199 -36.77398 312.84533
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105.0000 -37.31444 -36.67543 0.63901 1.68014 -36.53175 380.13909
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110.0000 -37.32812 -36.76619 0.56193 1.64167 -36.77603 316.55761
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115.0000 -37.27904 -36.60886 0.67019 1.65749 -36.67557 343.54048
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120.0000 -37.11599 -36.31810 0.79788 1.70757 -36.35760 422.60465
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125.0000 -37.20019 -36.27603 0.92416 1.70446 -36.37735 424.08731
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130.0000 -37.04039 -36.28143 0.75896 1.73383 -36.19089 440.07493
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135.0000 -37.15265 -36.51914 0.63351 1.71617 -36.30298 398.71537
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140.0000 -37.58721 -36.83939 0.74783 1.65903 -36.66582 336.66270
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145.0000 -37.51991 -36.99325 0.52665 1.62166 -36.90311 274.36673
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150.0000 -37.42953 -36.81636 0.61317 1.64868 -36.73153 327.45240
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155.0000 -37.49784 -36.34162 1.15622 1.64263 -36.76998 325.38378
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160.0000 -37.33557 -36.75273 0.58285 1.65739 -36.67625 328.68446
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165.0000 -37.40129 -36.64120 0.76009 1.64828 -36.73406 315.71683
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170.0000 -37.46391 -36.37095 1.09296 1.67486 -36.56530 358.74975
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175.0000 -37.19220 -36.61697 0.57522 1.66053 -36.65630 340.40196
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180.0000 -37.18499 -36.43116 0.75383 1.68102 -36.52617 398.75440
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185.0000 -37.38911 -36.65385 0.73527 1.65808 -36.67184 351.08092
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190.0000 -37.47807 -36.51548 0.96258 1.64877 -36.73094 328.89851
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195.0000 -37.31026 -36.51010 0.80016 1.67538 -36.56200 369.05006
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200.0000 -37.24690 -36.45667 0.79023 1.67556 -36.56084 378.70564
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205.0000 -37.40803 -36.70655 0.70148 1.66365 -36.63645 344.13604
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210.0000 -37.44273 -36.96495 0.47778 1.63015 -36.84917 300.30167
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215.0000 -37.33183 -36.70447 0.62736 1.63667 -36.80780 308.99718
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220.0000 -37.38204 -36.58997 0.79207 1.67388 -36.57153 356.46478
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225.0000 -37.46250 -36.79156 0.67094 1.64391 -36.76185 316.00855
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230.0000 -37.36483 -36.48808 0.87675 1.65558 -36.68774 365.47594
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235.0000 -37.51666 -36.75244 0.76422 1.71648 -36.30105 437.51700
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240.0000 -37.04485 -36.36816 0.67669 1.67697 -36.55191 352.85258
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245.0000 -37.35070 -36.61384 0.73686 1.68567 -36.49666 378.06556
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250.0000 -37.30997 -36.42907 0.88090 1.68397 -36.50745 367.43017
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MELTING PROCESS: loop number 2 T-loop= 379.00000000000000
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main_MD> interactions number 2 at Temperature= 379.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.77827 -0.59265 2.66959
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force_rgl> df(natom) -0.49129 -2.90190 -3.14769
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255.0000 -37.32902 -36.53319 0.79583 1.70321 -36.38528 416.83462
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260.0000 -37.39821 -36.52194 0.87627 1.71307 -36.32268 413.77401
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265.0000 -37.68479 -36.66602 1.01877 1.66641 -36.61897 359.16320
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270.0000 -37.49823 -36.60745 0.89078 1.68289 -36.51428 386.15165
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275.0000 -37.23000 -36.42223 0.80777 1.67192 -36.58398 357.56546
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280.0000 -37.11381 -36.20271 0.91110 1.69156 -36.45924 376.72122
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285.0000 -37.47410 -36.78875 0.68534 1.72281 -36.26086 425.13300
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290.0000 -37.24027 -36.68623 0.55404 1.66843 -36.60611 362.99371
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295.0000 -37.17848 -36.29633 0.88215 1.67711 -36.55101 367.71986
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300.0000 -37.35107 -36.38754 0.96353 1.69228 -36.45472 393.90974
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305.0000 -37.50167 -36.92181 0.57987 1.64745 -36.73932 328.56927
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310.0000 -37.12147 -36.28268 0.83879 1.67717 -36.55061 387.93003
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315.0000 -37.16268 -36.21449 0.94818 1.71770 -36.29330 426.73349
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320.0000 -37.38617 -36.76753 0.61864 1.67961 -36.53515 381.32311
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325.0000 -37.38487 -36.63057 0.75430 1.66171 -36.64883 338.97885
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330.0000 -37.43984 -36.42945 1.01039 1.70652 -36.36428 399.18174
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335.0000 -37.27553 -36.27843 0.99710 1.68516 -36.49992 377.03313
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340.0000 -37.07556 -36.28119 0.79437 1.69730 -36.42285 397.12998
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345.0000 -37.27553 -36.62452 0.65101 1.70781 -36.35606 408.09434
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350.0000 -37.45741 -36.75590 0.70151 1.66557 -36.62429 350.52181
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355.0000 -37.21619 -36.41827 0.79793 1.68283 -36.51472 381.22953
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360.0000 -37.18088 -36.42568 0.75520 1.67298 -36.57726 358.34562
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365.0000 -37.44601 -36.58480 0.86121 1.67947 -36.53602 376.20851
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370.0000 -37.17205 -36.52516 0.64689 1.69059 -36.46543 389.79058
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375.0000 -37.34622 -36.25924 1.08698 1.67653 -36.55473 357.99950
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380.0000 -37.50733 -36.30259 1.20474 1.73252 -36.19916 475.31329
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385.0000 -37.19166 -36.25317 0.93848 1.70959 -36.34479 414.77479
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390.0000 -36.99805 -36.18412 0.81394 1.72138 -36.26993 455.16923
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395.0000 -37.28574 -36.24817 1.03757 1.69971 -36.40751 416.48220
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400.0000 -37.49505 -36.28625 1.20880 1.69543 -36.43471 407.82229
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405.0000 -37.14934 -36.49328 0.65606 1.70318 -36.38546 406.56831
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410.0000 -37.46091 -36.68847 0.77245 1.67635 -36.55582 366.28305
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415.0000 -37.23566 -36.54342 0.69224 1.67490 -36.56503 363.56552
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420.0000 -37.09400 -36.47866 0.61534 1.68611 -36.49388 382.85579
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425.0000 -37.37760 -36.32261 1.05499 1.72860 -36.22405 453.55837
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430.0000 -37.31596 -36.56209 0.75387 1.69449 -36.44065 396.92293
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435.0000 -37.40660 -36.67421 0.73239 1.67194 -36.58387 370.62364
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440.0000 -37.22065 -36.41446 0.80619 1.67464 -36.56668 365.21529
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445.0000 -37.19820 -36.48910 0.70909 1.69353 -36.44675 399.03603
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450.0000 -37.15647 -36.28254 0.87393 1.69910 -36.41136 392.85823
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455.0000 -37.09511 -36.43624 0.65886 1.70377 -36.38173 410.80685
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460.0000 -37.40861 -36.50007 0.90854 1.72168 -36.26804 448.83485
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465.0000 -37.47490 -36.71927 0.75563 1.67057 -36.59253 366.00866
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470.0000 -37.50508 -36.24370 1.26138 1.69334 -36.44799 398.27164
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475.0000 -37.11503 -36.36422 0.75080 1.69756 -36.42119 405.19234
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480.0000 -37.33467 -36.61430 0.72037 1.68164 -36.52223 375.18971
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485.0000 -37.42365 -36.53850 0.88515 1.67779 -36.54668 372.73883
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490.0000 -37.46585 -36.70577 0.76008 1.65752 -36.67540 336.29459
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495.0000 -37.50265 -36.83754 0.66511 1.66337 -36.63823 364.91114
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500.0000 -37.29428 -36.20057 1.09371 1.68023 -36.53122 361.18036
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MELTING PROCESS: loop number 3 T-loop= 404.00000000000000
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main_MD> interactions number 3 at Temperature= 404.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.94605 3.76852 0.62890
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force_rgl> df(natom) -0.44176 0.18138 -1.07303
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505.0000 -37.17810 -36.53843 0.63967 1.71726 -36.29609 428.56337
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510.0000 -37.33333 -36.74280 0.59053 1.67247 -36.58048 379.45219
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515.0000 -36.93463 -36.26866 0.66596 1.69940 -36.40949 399.51805
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520.0000 -37.01554 -35.99051 1.02503 1.75812 -36.03666 525.23839
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525.0000 -37.30045 -36.63762 0.66282 1.71312 -36.32235 445.92382
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530.0000 -37.25324 -36.56604 0.68720 1.67926 -36.53736 366.39899
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535.0000 -37.29965 -36.67554 0.62411 1.66757 -36.61160 357.04374
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|
540.0000 -37.23207 -36.26307 0.96900 1.70257 -36.38935 411.37226
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545.0000 -37.16630 -36.29303 0.87327 1.72280 -36.26093 438.45547
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550.0000 -37.19944 -36.30862 0.89082 1.71297 -36.32331 437.04339
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555.0000 -37.35442 -36.34708 1.00734 1.70545 -36.37109 394.88563
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560.0000 -36.72158 -35.88403 0.83755 1.74143 -36.14263 469.67093
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565.0000 -36.81866 -36.01504 0.80362 1.78063 -35.89368 501.83679
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570.0000 -37.31390 -36.64421 0.66969 1.71665 -36.29993 420.26628
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575.0000 -37.27977 -36.45591 0.82386 1.68901 -36.47543 409.32623
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|
580.0000 -37.10616 -36.41260 0.69356 1.67971 -36.53448 379.89315
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|
585.0000 -37.04081 -36.08703 0.95377 1.72213 -36.26517 425.76593
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|
590.0000 -37.10141 -36.38326 0.71815 1.70658 -36.36387 419.58830
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|
595.0000 -37.11900 -36.42385 0.69516 1.67656 -36.55450 378.73682
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|
600.0000 -37.24724 -36.25366 0.99358 1.67179 -36.58479 369.23810
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|
605.0000 -37.04192 -36.02298 1.01894 1.73337 -36.19380 460.37112
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|
610.0000 -37.08786 -36.19724 0.89062 1.74149 -36.14225 453.33535
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|
615.0000 -37.03973 -36.13762 0.90211 1.74718 -36.10613 470.11458
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|
620.0000 -37.19272 -36.66289 0.52983 1.69911 -36.41131 402.44032
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|
625.0000 -37.41905 -36.70338 0.71567 1.66835 -36.60667 347.80822
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|
630.0000 -37.30822 -36.69052 0.61770 1.65680 -36.67995 336.40871
|
|
635.0000 -37.04869 -36.07198 0.97672 1.73220 -36.20123 458.57626
|
|
640.0000 -37.33675 -36.53247 0.80428 1.70770 -36.35675 422.11457
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|
645.0000 -37.33008 -36.55583 0.77425 1.68245 -36.51712 405.80729
|
|
650.0000 -37.56278 -36.67194 0.89085 1.65957 -36.66238 337.70407
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|
655.0000 -37.34731 -36.41354 0.93377 1.68272 -36.51540 376.91280
|
|
660.0000 -37.28903 -36.65948 0.62955 1.67134 -36.58762 353.84114
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|
665.0000 -37.19963 -36.35055 0.84909 1.67456 -36.56719 385.90762
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|
670.0000 -37.03660 -36.34554 0.69106 1.72105 -36.27203 431.98679
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|
675.0000 -37.20421 -36.54613 0.65808 1.67998 -36.53276 374.76591
|
|
680.0000 -37.48998 -36.62120 0.86878 1.66789 -36.60955 348.82073
|
|
685.0000 -37.46689 -36.67121 0.79568 1.66006 -36.65927 342.71516
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|
690.0000 -37.52404 -36.70799 0.81605 1.63859 -36.79562 310.41548
|
|
695.0000 -37.14173 -36.31472 0.82701 1.68744 -36.48542 394.97204
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|
700.0000 -37.12447 -36.11907 1.00540 1.70673 -36.36291 413.35776
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|
705.0000 -37.27875 -36.45238 0.82637 1.70958 -36.34487 431.44583
|
|
710.0000 -37.23688 -36.52035 0.71653 1.67671 -36.55355 379.51876
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|
715.0000 -37.29041 -36.43439 0.85603 1.69496 -36.43765 400.94639
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|
720.0000 -37.26411 -36.45057 0.81354 1.68667 -36.49030 381.68728
|
|
725.0000 -37.35489 -36.53000 0.82489 1.71434 -36.31462 437.80725
|
|
730.0000 -37.06344 -35.90756 1.15587 1.72724 -36.23273 447.85306
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|
735.0000 -36.89541 -36.10615 0.78926 1.73840 -36.16188 446.87322
|
|
740.0000 -37.23088 -36.23303 0.99785 1.72486 -36.24779 442.34904
|
|
745.0000 -37.51820 -36.51390 1.00431 1.69244 -36.45367 406.53788
|
|
750.0000 -36.99174 -35.99410 0.99764 1.73003 -36.21498 444.68218
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|
MELTING PROCESS: loop number 4 T-loop= 429.00000000000000
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main_MD> interactions number 4 at Temperature= 429.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.24601 1.44997 2.53717
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|
force_rgl> df(natom) 6.38159 -0.11334 2.84890
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|
755.0000 -36.99910 -36.27960 0.71950 1.73209 -36.20191 456.06073
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|
760.0000 -37.31199 -36.72335 0.58864 1.69956 -36.40847 397.58232
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|
765.0000 -37.30738 -36.51960 0.78778 1.69293 -36.45053 399.51559
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|
770.0000 -37.43345 -36.51329 0.92016 1.70559 -36.37016 412.08749
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|
775.0000 -37.27461 -36.63857 0.63604 1.66201 -36.64686 348.97859
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|
780.0000 -37.21857 -36.67439 0.54418 1.69549 -36.43432 410.10851
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|
785.0000 -37.24283 -36.15872 1.08410 1.68173 -36.52171 393.63259
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|
790.0000 -36.75442 -35.98789 0.76653 1.79012 -35.83344 518.43259
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|
795.0000 -36.88527 -35.79286 1.09241 1.76180 -36.01327 482.47624
|
|
800.0000 -36.45991 -35.57807 0.88184 1.80887 -35.71442 565.09826
|
|
805.0000 -37.08575 -36.55053 0.53522 1.76720 -35.97897 484.08305
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|
810.0000 -37.53056 -36.60981 0.92074 1.67967 -36.53473 376.98291
|
|
815.0000 -37.41816 -36.53035 0.88781 1.69541 -36.43482 405.58245
|
|
820.0000 -37.33523 -36.50901 0.82622 1.69598 -36.43119 421.98508
|
|
825.0000 -37.26992 -36.48447 0.78545 1.68662 -36.49065 399.40169
|
|
830.0000 -36.98391 -36.12777 0.85614 1.72358 -36.25596 465.41582
|
|
835.0000 -37.17664 -36.18455 0.99209 1.76114 -36.01746 498.53095
|
|
840.0000 -37.31309 -36.42026 0.89283 1.72713 -36.23339 431.65458
|
|
845.0000 -37.06682 -36.09864 0.96818 1.72628 -36.23879 466.47513
|
|
850.0000 -37.45262 -36.55737 0.89525 1.69839 -36.41591 418.57738
|
|
855.0000 -37.28469 -36.58695 0.69775 1.68147 -36.52335 390.78254
|
|
860.0000 -37.19669 -36.47812 0.71857 1.68782 -36.48299 400.68079
|
|
865.0000 -37.31014 -36.56607 0.74407 1.70976 -36.34367 428.89008
|
|
870.0000 -37.20472 -36.64931 0.55541 1.69250 -36.45331 385.39953
|
|
875.0000 -37.28105 -36.52582 0.75523 1.69336 -36.44780 394.02538
|
|
880.0000 -37.29765 -36.30701 0.99064 1.71175 -36.33108 404.81393
|
|
885.0000 -37.08700 -36.32341 0.76359 1.70087 -36.40015 397.69793
|
|
890.0000 -37.01628 -35.51892 1.49736 1.77676 -35.91830 513.86637
|
|
895.0000 -36.90997 -35.72177 1.18820 1.78523 -35.86450 544.00497
|
|
900.0000 -37.32405 -36.60891 0.71515 1.72435 -36.25108 451.66078
|
|
905.0000 -37.58049 -36.82302 0.75747 1.65699 -36.67875 339.12598
|
|
910.0000 -37.02289 -36.64190 0.38099 1.66721 -36.61388 352.13863
|
|
915.0000 -37.48806 -37.02299 0.46507 1.64154 -36.77690 313.68375
|
|
920.0000 -37.36224 -36.45711 0.90513 1.66041 -36.65704 333.24517
|
|
925.0000 -37.39933 -36.40356 0.99578 1.70927 -36.34678 410.61036
|
|
930.0000 -37.21020 -36.13687 1.07333 1.71082 -36.33694 421.01106
|
|
935.0000 -37.35085 -36.46579 0.88505 1.72838 -36.22545 430.95439
|
|
940.0000 -37.18035 -36.38531 0.79505 1.72276 -36.26114 446.70927
|
|
945.0000 -37.02110 -36.04358 0.97751 1.68694 -36.48862 397.58000
|
|
950.0000 -37.27631 -36.30230 0.97401 1.73984 -36.15273 437.84107
|
|
955.0000 -37.24559 -36.19499 1.05060 1.70033 -36.40360 406.72729
|
|
960.0000 -37.07037 -36.28484 0.78553 1.72967 -36.21731 454.43494
|
|
965.0000 -37.25536 -36.22593 1.02943 1.72578 -36.24200 460.68174
|
|
970.0000 -37.12868 -35.90062 1.22805 1.74861 -36.09704 493.81351
|
|
975.0000 -37.47948 -36.63772 0.84175 1.71290 -36.32379 435.05566
|
|
980.0000 -37.49179 -36.60203 0.88976 1.67139 -36.58734 359.19829
|
|
985.0000 -37.28444 -36.26839 1.01605 1.70849 -36.35176 398.96589
|
|
990.0000 -37.34528 -36.59234 0.75295 1.69563 -36.43344 393.12017
|
|
995.0000 -37.08252 -36.50111 0.58141 1.69780 -36.41961 396.38184
|
|
1000.0000 -37.34484 -36.46765 0.87718 1.67459 -36.56702 373.29628
|
|
MELTING PROCESS: loop number 5 T-loop= 454.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 454.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.53525 0.93943 4.38352
|
|
force_rgl> df(natom) -0.99019 1.95281 -1.23078
|
|
1005.0000 -37.33363 -36.58248 0.75116 1.66586 -36.62247 352.07263
|
|
1010.0000 -36.70745 -35.94591 0.76154 1.72406 -36.25290 440.80097
|
|
1015.0000 -36.63857 -35.78082 0.85774 1.76658 -35.98294 486.27454
|
|
1020.0000 -36.94347 -35.88100 1.06248 1.79861 -35.77953 525.08293
|
|
1025.0000 -37.05374 -36.28820 0.76554 1.74050 -36.14848 467.65844
|
|
1030.0000 -36.92566 -35.99841 0.92724 1.70674 -36.36286 413.50432
|
|
1035.0000 -37.10576 -36.19083 0.91492 1.75606 -36.04969 472.89126
|
|
1040.0000 -37.06256 -36.16311 0.89945 1.73366 -36.19193 472.71396
|
|
1045.0000 -37.32822 -36.35983 0.96839 1.72266 -36.26179 428.50390
|
|
1050.0000 -37.59377 -36.35841 1.23536 1.70225 -36.39140 421.63749
|
|
1055.0000 -37.35652 -36.54686 0.80967 1.69135 -36.46061 397.65885
|
|
1060.0000 -37.28086 -36.06248 1.21838 1.72540 -36.24442 448.06077
|
|
1065.0000 -36.97097 -36.09742 0.87355 1.75634 -36.04794 490.78309
|
|
1070.0000 -37.52264 -36.51607 1.00656 1.72710 -36.23357 442.53986
|
|
1075.0000 -37.29349 -36.55464 0.73885 1.67639 -36.55561 379.89102
|
|
1080.0000 -37.46294 -36.34740 1.11554 1.67513 -36.56356 388.52823
|
|
1085.0000 -37.24813 -36.31788 0.93025 1.70968 -36.34420 428.72481
|
|
1090.0000 -36.99004 -36.21106 0.77899 1.70712 -36.36045 434.38047
|
|
1095.0000 -37.06955 -36.09125 0.97831 1.73380 -36.19103 482.99497
|
|
1100.0000 -36.83242 -36.05305 0.77937 1.72481 -36.24816 448.16018
|
|
1105.0000 -37.38512 -36.42691 0.95821 1.73091 -36.20941 431.51693
|
|
1110.0000 -37.00825 -36.13320 0.87505 1.72147 -36.26934 430.84723
|
|
1115.0000 -37.04980 -36.13147 0.91833 1.71190 -36.33014 420.03881
|
|
1120.0000 -37.44460 -36.32462 1.11999 1.69988 -36.40646 423.82975
|
|
1125.0000 -37.00641 -36.34164 0.66477 1.70746 -36.35831 433.46161
|
|
1130.0000 -36.98120 -36.06320 0.91800 1.73608 -36.17657 448.05037
|
|
1135.0000 -37.18296 -36.20521 0.97775 1.74373 -36.12799 443.19877
|
|
1140.0000 -37.31193 -36.43244 0.87948 1.73219 -36.20128 444.71014
|
|
1145.0000 -36.75444 -36.03324 0.72120 1.72203 -36.26581 435.93468
|
|
1150.0000 -36.82857 -35.96180 0.86677 1.74550 -36.11674 454.79755
|
|
1155.0000 -37.09521 -36.06357 1.03164 1.73567 -36.17921 468.88383
|
|
1160.0000 -37.36617 -36.74978 0.61639 1.71890 -36.28568 432.50617
|
|
1165.0000 -37.37328 -36.22733 1.14595 1.70666 -36.36341 418.94737
|
|
1170.0000 -37.37432 -36.68013 0.69420 1.71988 -36.27947 437.00688
|
|
1175.0000 -36.84674 -35.94011 0.90663 1.72045 -36.27582 446.84135
|
|
1180.0000 -36.80755 -35.88444 0.92310 1.76219 -36.01078 507.05359
|
|
1185.0000 -36.75857 -35.44147 1.31710 1.78840 -35.84438 530.42801
|
|
1190.0000 -37.42644 -36.00806 1.41838 1.78971 -35.83605 508.34811
|
|
1195.0000 -37.11539 -36.09924 1.01615 1.77627 -35.92137 503.67047
|
|
1200.0000 -37.34164 -36.13961 1.20203 1.72856 -36.22434 457.94845
|
|
1205.0000 -37.27374 -36.25229 1.02145 1.77702 -35.91664 540.83130
|
|
1210.0000 -36.65273 -35.83994 0.81279 1.74231 -36.13702 463.90929
|
|
1215.0000 -37.23564 -36.18302 1.05262 1.75372 -36.06460 497.72164
|
|
1220.0000 -36.92556 -35.61698 1.30857 1.78617 -35.85850 532.71446
|
|
1225.0000 -36.43575 -35.50825 0.92749 1.85341 -35.43161 612.20716
|
|
1230.0000 -36.41222 -35.38778 1.02444 1.84310 -35.49704 585.14719
|
|
1235.0000 -37.06274 -35.87328 1.18947 1.80893 -35.71402 525.55575
|
|
1240.0000 -37.31656 -35.90628 1.41028 1.77206 -35.94809 504.02609
|
|
1245.0000 -37.04819 -36.21405 0.83415 1.79357 -35.81154 533.66995
|
|
1250.0000 -37.23607 -36.28576 0.95030 1.70569 -36.36957 413.57791
|
|
MELTING PROCESS: loop number 6 T-loop= 479.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 479.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.77216 -1.19629 1.76984
|
|
force_rgl> df(natom) 0.50364 0.31983 -0.94911
|
|
1255.0000 -37.03065 -36.07224 0.95841 1.71614 -36.30317 440.61870
|
|
1260.0000 -37.07310 -36.25614 0.81696 1.74564 -36.11589 466.74035
|
|
1265.0000 -37.14211 -36.54930 0.59280 1.69254 -36.45306 386.52921
|
|
1270.0000 -36.63249 -35.94603 0.68647 1.72295 -36.25994 437.80477
|
|
1275.0000 -37.31509 -36.59210 0.72299 1.72665 -36.23648 465.16018
|
|
1280.0000 -37.27139 -36.50723 0.76417 1.66621 -36.62021 355.65550
|
|
1285.0000 -37.37306 -36.40917 0.96389 1.70279 -36.38798 392.63610
|
|
1290.0000 -37.24079 -36.28496 0.95584 1.70452 -36.37696 402.91095
|
|
1295.0000 -37.13392 -36.15403 0.97989 1.72586 -36.24147 434.42767
|
|
1300.0000 -37.26677 -36.52278 0.74399 1.69902 -36.41188 403.94931
|
|
1305.0000 -36.95280 -35.92550 1.02730 1.72326 -36.25798 448.32867
|
|
1310.0000 -37.00801 -35.98126 1.02675 1.75501 -36.05640 489.81155
|
|
1315.0000 -37.10399 -35.92353 1.18046 1.77139 -35.95241 513.21876
|
|
1320.0000 -36.96312 -35.90945 1.05367 1.76732 -35.97821 483.09195
|
|
1325.0000 -37.19810 -36.09528 1.10282 1.76498 -35.99306 522.35105
|
|
1330.0000 -36.91792 -36.23935 0.67857 1.76134 -36.01617 527.16597
|
|
1335.0000 -36.62748 -35.86172 0.76576 1.78387 -35.87312 522.48866
|
|
1340.0000 -36.98279 -36.04978 0.93301 1.77714 -35.91587 509.61018
|
|
1345.0000 -37.27126 -36.21078 1.06048 1.75282 -36.07031 491.38697
|
|
1350.0000 -37.36599 -36.45069 0.91530 1.70944 -36.34570 418.01151
|
|
1355.0000 -37.02614 -36.16152 0.86462 1.72905 -36.22122 470.05899
|
|
1360.0000 -37.00033 -36.08828 0.91206 1.69248 -36.45340 395.17026
|
|
1365.0000 -36.96732 -36.29081 0.67650 1.72568 -36.24262 451.30935
|
|
1370.0000 -37.00068 -35.90844 1.09224 1.73554 -36.17998 450.07906
|
|
1375.0000 -37.04638 -36.13086 0.91551 1.76961 -35.96368 480.94420
|
|
1380.0000 -37.08340 -35.51581 1.56759 1.80718 -35.72514 561.86376
|
|
1385.0000 -36.22434 -34.69577 1.52857 1.90914 -35.07774 705.44882
|
|
1390.0000 -36.91287 -35.59339 1.31947 1.86082 -35.38454 583.84000
|
|
1395.0000 -36.77181 -35.86606 0.90575 1.78131 -35.88936 489.09152
|
|
1400.0000 -36.79618 -36.10874 0.68744 1.79163 -35.82386 521.34867
|
|
1405.0000 -37.24595 -36.35672 0.88923 1.72742 -36.23158 452.33261
|
|
1410.0000 -36.91378 -35.71420 1.19958 1.72852 -36.22456 434.82835
|
|
1415.0000 -37.30439 -36.12517 1.17922 1.76283 -36.00672 496.23857
|
|
1420.0000 -37.09517 -36.12831 0.96686 1.73367 -36.19189 465.68937
|
|
1425.0000 -36.72673 -35.67445 1.05228 1.76537 -35.99059 475.67951
|
|
1430.0000 -37.43705 -36.73900 0.69805 1.76122 -36.01697 504.66039
|
|
1435.0000 -36.93186 -36.17912 0.75274 1.71806 -36.29099 438.17553
|
|
1440.0000 -36.85402 -35.81392 1.04011 1.76908 -35.96702 497.84055
|
|
1445.0000 -36.93443 -35.98040 0.95403 1.79462 -35.80490 546.75981
|
|
1450.0000 -37.01461 -36.36411 0.65050 1.76555 -35.98943 522.48947
|
|
1455.0000 -37.06214 -35.88972 1.17242 1.74517 -36.11885 486.01895
|
|
1460.0000 -37.05761 -35.83419 1.22342 1.78607 -35.85919 527.18947
|
|
1465.0000 -37.26321 -36.05961 1.20360 1.78918 -35.83942 530.70916
|
|
1470.0000 -37.25216 -36.03642 1.21575 1.80108 -35.76384 552.56537
|
|
1475.0000 -37.19616 -36.32177 0.87438 1.73615 -36.17615 462.64177
|
|
1480.0000 -37.45763 -36.02828 1.42935 1.73873 -36.15977 457.07443
|
|
1485.0000 -37.45682 -36.43731 1.01952 1.70632 -36.36555 431.64419
|
|
1490.0000 -36.89930 -35.85822 1.04108 1.72704 -36.23395 450.64179
|
|
1495.0000 -37.30362 -36.34214 0.96148 1.75822 -36.03600 474.18295
|
|
1500.0000 -36.78814 -35.63439 1.15375 1.75484 -36.05745 491.32460
|
|
MELTING PROCESS: loop number 7 T-loop= 504.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 504.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.59043 -3.10467 1.34638
|
|
force_rgl> df(natom) -1.89697 -0.09345 -2.78653
|
|
1505.0000 -37.08364 -36.13039 0.95326 1.75576 -36.05164 477.44878
|
|
1510.0000 -37.18219 -36.10962 1.07257 1.74199 -36.13907 426.52506
|
|
1515.0000 -36.88388 -35.99681 0.88707 1.77247 -35.94549 508.44862
|
|
1520.0000 -37.04716 -35.75421 1.29295 1.79467 -35.80455 546.81545
|
|
1525.0000 -36.65218 -35.73624 0.91594 1.82863 -35.58892 550.14484
|
|
1530.0000 -37.21404 -36.30579 0.90825 1.74799 -36.10097 453.89134
|
|
1535.0000 -36.59567 -35.61723 0.97843 1.76423 -35.99785 503.97451
|
|
1540.0000 -36.81592 -35.67147 1.14445 1.82380 -35.61959 566.16321
|
|
1545.0000 -36.89721 -35.89344 1.00377 1.78970 -35.83614 543.29172
|
|
1550.0000 -37.31687 -35.94882 1.36805 1.76168 -36.01405 512.30919
|
|
1555.0000 -37.11845 -36.13420 0.98425 1.74328 -36.13084 480.83400
|
|
1560.0000 -36.93468 -36.12983 0.80486 1.71455 -36.31327 434.36838
|
|
1565.0000 -37.29261 -36.27533 1.01728 1.74951 -36.09133 469.68581
|
|
1570.0000 -37.06405 -36.14736 0.91669 1.72068 -36.27437 444.58911
|
|
1575.0000 -37.22445 -36.33567 0.88878 1.74017 -36.15058 476.50318
|
|
1580.0000 -37.10893 -35.93620 1.17273 1.73687 -36.17154 465.22291
|
|
1585.0000 -37.13979 -35.88117 1.25863 1.77551 -35.92622 512.61736
|
|
1590.0000 -37.06238 -36.12133 0.94105 1.72946 -36.21864 449.02199
|
|
1595.0000 -36.57623 -35.63210 0.94413 1.79314 -35.81424 528.38366
|
|
1600.0000 -36.61761 -35.74746 0.87015 1.80052 -35.76744 550.62691
|
|
1605.0000 -37.12588 -35.89831 1.22757 1.78542 -35.86328 564.52573
|
|
1610.0000 -37.09930 -36.21218 0.88711 1.81001 -35.70717 593.61872
|
|
1615.0000 -37.19009 -36.44170 0.74839 1.72411 -36.25257 454.35717
|
|
1620.0000 -36.79943 -35.83554 0.96389 1.73163 -36.20482 448.97052
|
|
1625.0000 -36.74375 -35.76488 0.97887 1.79938 -35.77465 538.90544
|
|
1630.0000 -37.13831 -35.81494 1.32338 1.81344 -35.68535 582.67700
|
|
1635.0000 -37.35963 -35.98564 1.37398 1.76749 -35.97716 511.40997
|
|
1640.0000 -37.18585 -36.39276 0.79309 1.69368 -36.44583 420.62107
|
|
1645.0000 -36.89615 -35.92017 0.97598 1.74626 -36.11196 471.43570
|
|
1650.0000 -36.74792 -35.05820 1.68972 1.82686 -35.60019 563.75969
|
|
1655.0000 -36.81753 -36.19512 0.62240 1.79205 -35.82119 534.92893
|
|
1660.0000 -37.10774 -36.37793 0.72981 1.73126 -36.20718 450.68902
|
|
1665.0000 -37.25660 -36.27796 0.97864 1.71972 -36.28047 436.94633
|
|
1670.0000 -36.94171 -35.92457 1.01713 1.77672 -35.91850 510.11511
|
|
1675.0000 -36.94111 -35.46330 1.47780 1.79530 -35.80054 553.15278
|
|
1680.0000 -36.86111 -35.44208 1.41903 1.84974 -35.45486 609.83350
|
|
1685.0000 -37.02090 -36.22276 0.79814 1.80513 -35.73814 572.47462
|
|
1690.0000 -37.21953 -36.22960 0.98993 1.72719 -36.23300 465.11682
|
|
1695.0000 -37.36268 -36.29967 1.06301 1.68925 -36.47394 380.44254
|
|
1700.0000 -37.34975 -36.46124 0.88851 1.69757 -36.42108 407.41258
|
|
1705.0000 -36.88723 -35.92660 0.96063 1.76014 -36.02378 536.28501
|
|
1710.0000 -37.34271 -36.17965 1.16306 1.75849 -36.03429 507.90677
|
|
1715.0000 -37.13616 -36.41030 0.72586 1.71151 -36.33256 420.20501
|
|
1720.0000 -37.16324 -36.58061 0.58263 1.71335 -36.32091 424.40536
|
|
1725.0000 -37.41944 -36.79615 0.62328 1.68015 -36.53172 378.10824
|
|
1730.0000 -37.42981 -36.51085 0.91897 1.67818 -36.54420 368.07832
|
|
1735.0000 -36.90629 -35.96455 0.94174 1.72646 -36.23765 449.45141
|
|
1740.0000 -37.26468 -36.37537 0.88931 1.78075 -35.89295 529.74262
|
|
1745.0000 -37.23950 -36.19000 1.04950 1.71066 -36.33802 429.83898
|
|
1750.0000 -37.18671 -36.01901 1.16770 1.78959 -35.83684 538.56935
|
|
MELTING PROCESS: loop number 8 T-loop= 529.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 529.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.17980 1.99742 1.11824
|
|
force_rgl> df(natom) 1.69863 1.35361 -0.36967
|
|
1755.0000 -37.22065 -36.45582 0.76482 1.71359 -36.31941 426.88040
|
|
1760.0000 -36.95871 -35.96626 0.99245 1.73111 -36.20811 441.83173
|
|
1765.0000 -37.10128 -36.32733 0.77395 1.73302 -36.19603 442.84935
|
|
1770.0000 -37.36657 -36.17784 1.18873 1.71087 -36.33663 441.51383
|
|
1775.0000 -37.29431 -36.34184 0.95247 1.72646 -36.23767 441.78257
|
|
1780.0000 -36.90879 -36.22636 0.68244 1.71144 -36.33304 444.93494
|
|
1785.0000 -37.09214 -36.16297 0.92917 1.71851 -36.28813 432.85382
|
|
1790.0000 -36.97267 -36.05025 0.92241 1.78419 -35.87108 504.27954
|
|
1795.0000 -37.44640 -36.45937 0.98704 1.72848 -36.22487 454.29319
|
|
1800.0000 -37.12876 -36.10077 1.02798 1.71441 -36.31419 439.14099
|
|
1805.0000 -37.31196 -36.56862 0.74334 1.73252 -36.19916 469.21469
|
|
1810.0000 -36.96470 -36.16134 0.80336 1.69211 -36.45574 385.83431
|
|
1815.0000 -37.26496 -36.16290 1.10206 1.75207 -36.07503 482.01315
|
|
1820.0000 -37.03200 -36.16455 0.86745 1.76650 -35.98341 497.00172
|
|
1825.0000 -36.50619 -35.77214 0.73405 1.81422 -35.68043 541.77191
|
|
1830.0000 -36.54763 -35.75931 0.78832 1.80030 -35.76879 516.29662
|
|
1835.0000 -36.85640 -35.78608 1.07033 1.77730 -35.91488 520.39889
|
|
1840.0000 -36.64094 -35.74253 0.89841 1.74698 -36.10740 456.99560
|
|
1845.0000 -37.39481 -36.38673 1.00808 1.76220 -36.01074 489.77178
|
|
1850.0000 -36.83017 -35.61421 1.21596 1.73801 -36.16429 437.17150
|
|
1855.0000 -36.70335 -35.51403 1.18931 1.85697 -35.40900 593.70767
|
|
1860.0000 -36.81870 -35.41093 1.40777 1.85242 -35.43785 600.29232
|
|
1865.0000 -36.67853 -35.72464 0.95389 1.83579 -35.54343 547.85275
|
|
1870.0000 -36.72654 -35.83860 0.88793 1.81121 -35.69953 562.45056
|
|
1875.0000 -37.13667 -35.77533 1.36134 1.78216 -35.88401 514.98903
|
|
1880.0000 -37.27252 -36.48576 0.78676 1.74925 -36.09294 493.00501
|
|
1885.0000 -36.96378 -35.86073 1.10305 1.74997 -36.08839 487.01905
|
|
1890.0000 -37.30724 -36.42813 0.87911 1.78444 -35.86949 521.12498
|
|
1895.0000 -36.82996 -35.93699 0.89298 1.75390 -36.06345 483.32664
|
|
1900.0000 -36.67601 -35.58073 1.09529 1.82501 -35.61190 566.76071
|
|
1905.0000 -36.98218 -35.53263 1.44956 1.82848 -35.58987 583.32653
|
|
1910.0000 -37.34586 -36.14853 1.19732 1.81105 -35.70057 576.74254
|
|
1915.0000 -37.10970 -36.39218 0.71751 1.73081 -36.21007 462.00322
|
|
1920.0000 -37.16296 -36.00883 1.15413 1.74099 -36.14541 446.02373
|
|
1925.0000 -37.13238 -35.90619 1.22619 1.76049 -36.02158 500.61904
|
|
1930.0000 -37.23275 -35.98734 1.24540 1.81380 -35.68309 538.03985
|
|
1935.0000 -37.29196 -35.65813 1.63382 1.78200 -35.88500 523.88419
|
|
1940.0000 -36.89037 -35.58466 1.30571 1.78666 -35.85542 545.43058
|
|
1945.0000 -36.91903 -35.61320 1.30582 1.80571 -35.73448 557.10682
|
|
1950.0000 -37.07929 -35.68550 1.39379 1.79774 -35.78504 542.28572
|
|
1955.0000 -37.13463 -35.95124 1.18339 1.76972 -35.96299 511.48156
|
|
1960.0000 -36.84390 -35.74688 1.09701 1.78153 -35.88798 544.23439
|
|
1965.0000 -36.96224 -35.94120 1.02104 1.76882 -35.96867 498.93587
|
|
1970.0000 -36.91513 -35.26031 1.65482 1.79702 -35.78963 520.68511
|
|
1975.0000 -37.26185 -35.20813 2.05372 1.82986 -35.58111 544.74240
|
|
1980.0000 -36.32966 -35.54759 0.78207 1.88471 -35.23283 629.63574
|
|
1985.0000 -37.08523 -35.99010 1.09513 1.80612 -35.73188 507.67717
|
|
1990.0000 -37.31298 -36.02216 1.29082 1.75176 -36.07701 477.94499
|
|
1995.0000 -36.98951 -36.11994 0.86957 1.74761 -36.10335 447.67565
|
|
2000.0000 -36.78101 -35.83448 0.94654 1.72554 -36.24352 437.31788
|
|
MELTING PROCESS: loop number 9 T-loop= 554.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 554.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.73080 0.42728 -0.31647
|
|
force_rgl> df(natom) -1.24265 0.94646 1.11817
|
|
2005.0000 -36.82209 -35.60662 1.21546 1.81821 -35.65508 611.91628
|
|
2010.0000 -37.15288 -36.00846 1.14443 1.80951 -35.71036 570.35145
|
|
2015.0000 -36.83903 -35.86075 0.97827 1.77934 -35.90191 507.21319
|
|
2020.0000 -36.92223 -35.86446 1.05777 1.78461 -35.86845 524.47372
|
|
2025.0000 -37.09732 -35.86954 1.22778 1.77705 -35.91643 515.95476
|
|
2030.0000 -36.80519 -36.00520 0.79998 1.79508 -35.80198 536.41930
|
|
2035.0000 -37.22330 -36.06134 1.16196 1.74391 -36.12688 477.53322
|
|
2040.0000 -36.82130 -35.67191 1.14939 1.80939 -35.71108 549.02845
|
|
2045.0000 -37.10375 -35.82078 1.28297 1.81589 -35.66980 564.54557
|
|
2050.0000 -37.16323 -36.04757 1.11567 1.78145 -35.88848 540.46408
|
|
2055.0000 -36.83057 -35.62236 1.20821 1.78780 -35.84819 544.23347
|
|
2060.0000 -36.97005 -35.47324 1.49681 1.87714 -35.28093 625.26425
|
|
2065.0000 -36.27339 -35.38410 0.88929 1.84847 -35.46292 642.75307
|
|
2070.0000 -36.94495 -35.84901 1.09594 1.80930 -35.71168 573.81786
|
|
2075.0000 -37.11624 -36.19718 0.91906 1.78065 -35.89360 535.95921
|
|
2080.0000 -37.15432 -36.25599 0.89833 1.72167 -36.26810 433.15254
|
|
2085.0000 -37.05485 -35.76508 1.28977 1.77541 -35.92683 513.34960
|
|
2090.0000 -36.66955 -35.75065 0.91890 1.81044 -35.70442 543.06281
|
|
2095.0000 -36.68063 -35.49275 1.18788 1.81138 -35.69845 567.44057
|
|
2100.0000 -37.00080 -35.92635 1.07445 1.79477 -35.80395 545.50562
|
|
2105.0000 -37.20500 -35.88310 1.32190 1.77572 -35.92489 522.67513
|
|
2110.0000 -36.94432 -35.74561 1.19871 1.76143 -36.01560 472.98138
|
|
2115.0000 -37.22796 -36.30112 0.92684 1.75871 -36.03291 495.63118
|
|
2120.0000 -36.50705 -35.80032 0.70673 1.77415 -35.93484 533.89248
|
|
2125.0000 -36.94238 -35.54251 1.39987 1.80671 -35.72813 574.92043
|
|
2130.0000 -36.71663 -35.78919 0.92744 1.79919 -35.77584 549.62257
|
|
2135.0000 -37.05411 -35.29399 1.76012 1.78881 -35.84179 525.79645
|
|
2140.0000 -36.74092 -35.48545 1.25547 1.89610 -35.16051 693.27335
|
|
2145.0000 -36.65410 -35.82688 0.82722 1.82486 -35.61285 577.47691
|
|
2150.0000 -37.13251 -36.09271 1.03980 1.73416 -36.18880 421.87819
|
|
2155.0000 -36.98351 -35.69429 1.28922 1.82810 -35.59231 596.07325
|
|
2160.0000 -37.18839 -35.78688 1.40151 1.81719 -35.66155 619.80215
|
|
2165.0000 -37.44459 -36.69119 0.75340 1.74493 -36.12038 484.56879
|
|
2170.0000 -37.37204 -36.66002 0.71201 1.67441 -36.56818 368.62226
|
|
2175.0000 -36.96988 -35.66699 1.30289 1.72566 -36.24271 459.23206
|
|
2180.0000 -36.94059 -35.66878 1.27181 1.81981 -35.64490 580.16326
|
|
2185.0000 -37.26229 -35.91811 1.34418 1.82690 -35.59989 545.10636
|
|
2190.0000 -37.11698 -36.08995 1.02703 1.79548 -35.79941 544.35360
|
|
2195.0000 -36.96156 -35.76598 1.19557 1.78046 -35.89481 541.31880
|
|
2200.0000 -36.68014 -35.65614 1.02400 1.85033 -35.45111 640.80067
|
|
2205.0000 -36.94106 -35.56641 1.37465 1.79284 -35.81621 485.60815
|
|
2210.0000 -37.14871 -35.87712 1.27159 1.79563 -35.79847 522.13609
|
|
2215.0000 -36.72817 -35.93400 0.79417 1.78177 -35.88648 518.26186
|
|
2220.0000 -37.08962 -35.41321 1.67641 1.83185 -35.56849 582.59495
|
|
2225.0000 -37.04252 -35.67734 1.36518 1.79081 -35.82907 521.72857
|
|
2230.0000 -37.05801 -35.90305 1.15496 1.79236 -35.81920 543.22728
|
|
2235.0000 -37.04379 -35.97590 1.06789 1.74707 -36.10681 481.92209
|
|
2240.0000 -36.61606 -35.73884 0.87723 1.76792 -35.97438 493.09492
|
|
2245.0000 -36.93871 -36.05534 0.88338 1.79931 -35.77507 531.63436
|
|
2250.0000 -36.68833 -35.42912 1.25920 1.83374 -35.55651 608.84520
|
|
MELTING PROCESS: loop number 10 T-loop= 579.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 579.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.26316 3.26244 -0.17913
|
|
force_rgl> df(natom) -4.62014 1.13038 -0.76803
|
|
2255.0000 -36.56310 -35.31340 1.24970 1.88661 -35.22074 632.76649
|
|
2260.0000 -36.84288 -35.82528 1.01760 1.85870 -35.39799 620.91632
|
|
2265.0000 -36.48724 -35.35888 1.12836 1.80710 -35.72563 563.26288
|
|
2270.0000 -36.65961 -35.61451 1.04511 1.85472 -35.42329 609.29889
|
|
2275.0000 -36.97387 -35.60231 1.37156 1.81906 -35.64968 570.84118
|
|
2280.0000 -36.90756 -35.69935 1.20821 1.81058 -35.70353 579.88920
|
|
2285.0000 -37.21658 -35.71804 1.49854 1.76941 -35.96496 504.91905
|
|
2290.0000 -36.56520 -35.46622 1.09898 1.85134 -35.44471 618.63884
|
|
2295.0000 -36.92682 -35.88635 1.04047 1.81901 -35.64999 566.31402
|
|
2300.0000 -36.80398 -35.54442 1.25956 1.84588 -35.47942 603.55876
|
|
2305.0000 -36.45289 -35.63976 0.81314 1.78756 -35.84970 529.91800
|
|
2310.0000 -36.42794 -35.05436 1.37359 1.83000 -35.58025 569.70324
|
|
2315.0000 -36.73899 -35.74349 0.99550 1.84285 -35.49864 619.30925
|
|
2320.0000 -36.35139 -35.46456 0.88683 1.83264 -35.56348 591.98616
|
|
2325.0000 -36.94130 -35.57245 1.36884 1.85308 -35.43368 618.55557
|
|
2330.0000 -36.89073 -35.81716 1.07357 1.79691 -35.79033 510.60550
|
|
2335.0000 -36.75470 -35.58281 1.17188 1.81371 -35.68367 566.44645
|
|
2340.0000 -36.82627 -35.77806 1.04821 1.81889 -35.65074 549.16845
|
|
2345.0000 -36.44045 -35.35312 1.08734 1.83138 -35.57149 640.97879
|
|
2350.0000 -37.15793 -35.79806 1.35987 1.83119 -35.57267 609.60308
|
|
2355.0000 -37.06696 -35.68394 1.38302 1.80820 -35.71864 568.89033
|
|
2360.0000 -36.67432 -35.64731 1.02701 1.82059 -35.63996 578.08786
|
|
2365.0000 -37.13630 -36.07935 1.05694 1.80633 -35.73054 546.41821
|
|
2370.0000 -37.02142 -36.35045 0.67096 1.73509 -36.18284 443.60358
|
|
2375.0000 -36.79772 -35.37221 1.42550 1.82780 -35.59419 580.62398
|
|
2380.0000 -37.25429 -36.01371 1.24058 1.83232 -35.56552 579.75871
|
|
2385.0000 -36.67589 -35.71230 0.96359 1.77491 -35.93003 498.59078
|
|
2390.0000 -36.76899 -35.52266 1.24633 1.89196 -35.18680 646.06246
|
|
2395.0000 -37.20535 -36.18844 1.01690 1.77781 -35.91158 501.51735
|
|
2400.0000 -36.80676 -35.65228 1.15449 1.82699 -35.59936 588.06338
|
|
2405.0000 -36.58200 -35.43669 1.14531 1.80892 -35.71406 547.80368
|
|
2410.0000 -36.66427 -35.57357 1.09070 1.86263 -35.37303 608.61087
|
|
2415.0000 -37.06329 -35.69615 1.36714 1.79592 -35.79663 529.79989
|
|
2420.0000 -36.41229 -35.30727 1.10502 1.85663 -35.41115 623.39497
|
|
2425.0000 -36.83952 -35.23967 1.59986 1.91269 -35.05518 666.64750
|
|
2430.0000 -36.97540 -35.88128 1.09412 1.80613 -35.73177 543.58339
|
|
2435.0000 -37.08582 -35.85952 1.22630 1.79206 -35.82110 537.59191
|
|
2440.0000 -36.96968 -35.86509 1.10459 1.78247 -35.88199 508.17984
|
|
2445.0000 -36.67797 -35.46905 1.20892 1.81523 -35.67400 573.78175
|
|
2450.0000 -36.71218 -35.94216 0.77002 1.83585 -35.54310 647.25707
|
|
2455.0000 -36.85946 -35.62953 1.22993 1.83361 -35.55729 602.26555
|
|
2460.0000 -36.92031 -35.93095 0.98936 1.78805 -35.84659 538.14426
|
|
2465.0000 -37.04349 -36.05586 0.98763 1.77872 -35.90585 517.89639
|
|
2470.0000 -36.67503 -35.27563 1.39940 1.83562 -35.54455 579.80454
|
|
2475.0000 -37.21454 -35.87576 1.33878 1.81470 -35.67739 589.06012
|
|
2480.0000 -36.82304 -35.69461 1.12843 1.82438 -35.61590 593.89768
|
|
2485.0000 -36.74575 -35.79936 0.94639 1.79184 -35.82253 548.81019
|
|
2490.0000 -37.02233 -35.65815 1.36417 1.80270 -35.75354 556.10310
|
|
2495.0000 -36.70805 -35.30768 1.40037 1.83147 -35.57086 584.09006
|
|
2500.0000 -36.83539 -35.77949 1.05590 1.82642 -35.60294 555.69639
|
|
MELTING PROCESS: loop number 11 T-loop= 604.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 604.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.12577 -2.20076 -2.32545
|
|
force_rgl> df(natom) 0.59301 -1.72897 2.50153
|
|
2505.0000 -36.72856 -35.67546 1.05310 1.85183 -35.44160 590.39723
|
|
2510.0000 -37.20654 -35.13735 2.06919 1.87131 -35.31790 639.47812
|
|
2515.0000 -36.86767 -35.81456 1.05312 1.81301 -35.68811 571.91017
|
|
2520.0000 -37.04738 -35.16135 1.88602 1.85618 -35.41398 640.53035
|
|
2525.0000 -36.75129 -35.30343 1.44786 1.87717 -35.28070 647.32398
|
|
2530.0000 -37.13948 -35.58927 1.55020 1.81724 -35.66126 555.83348
|
|
2535.0000 -37.13419 -35.86221 1.27198 1.83422 -35.55343 601.52988
|
|
2540.0000 -37.11026 -36.37679 0.73347 1.75972 -36.02647 514.01718
|
|
2545.0000 -36.95114 -35.60898 1.34217 1.80260 -35.75420 545.65803
|
|
2550.0000 -36.59311 -35.03464 1.55847 1.85982 -35.39090 639.88251
|
|
2555.0000 -37.06469 -35.29711 1.76758 1.85800 -35.40241 641.11711
|
|
2560.0000 -36.66340 -35.55481 1.10859 1.87916 -35.26809 661.81087
|
|
2565.0000 -36.30624 -34.64899 1.65725 1.90259 -35.11930 681.31058
|
|
2570.0000 -36.31465 -34.65188 1.66277 1.98941 -34.56805 825.70297
|
|
2575.0000 -36.43351 -35.15889 1.27462 1.90988 -35.07304 641.93415
|
|
2580.0000 -36.20872 -35.39059 0.81813 1.86241 -35.37441 571.95616
|
|
2585.0000 -36.76464 -35.73823 1.02641 1.82927 -35.58487 550.86029
|
|
2590.0000 -36.35538 -34.72996 1.62542 1.83615 -35.54114 583.10211
|
|
2595.0000 -36.06977 -34.84843 1.22134 1.92329 -34.98787 676.70280
|
|
2600.0000 -36.57887 -35.55816 1.02071 1.90546 -35.10107 694.36962
|
|
2605.0000 -36.40444 -34.99603 1.40841 1.84736 -35.46997 593.53599
|
|
2610.0000 -37.17911 -35.88304 1.29607 1.84810 -35.46532 596.36019
|
|
2615.0000 -37.22584 -36.01115 1.21469 1.77550 -35.92627 527.78561
|
|
2620.0000 -36.48547 -35.47004 1.01543 1.83313 -35.56037 605.33726
|
|
2625.0000 -37.14357 -35.53564 1.60793 1.81217 -35.69344 562.53245
|
|
2630.0000 -36.94461 -35.68316 1.26144 1.86108 -35.38288 638.38518
|
|
2635.0000 -36.84663 -35.54087 1.30576 1.81716 -35.66175 622.91062
|
|
2640.0000 -36.47737 -35.36387 1.11350 1.83340 -35.55864 586.13583
|
|
2645.0000 -36.76321 -35.36678 1.39643 1.88674 -35.21996 678.52695
|
|
2650.0000 -36.93919 -35.56978 1.36941 1.85586 -35.41601 643.83897
|
|
2655.0000 -36.75446 -35.16821 1.58625 1.85920 -35.39481 593.85152
|
|
2660.0000 -36.88652 -36.00071 0.88581 1.80289 -35.75237 556.68143
|
|
2665.0000 -36.99103 -35.71535 1.27568 1.75302 -36.06900 497.33819
|
|
2670.0000 -36.77592 -35.01573 1.76019 1.86499 -35.35804 632.37948
|
|
2675.0000 -37.04336 -35.90958 1.13378 1.79073 -35.82959 540.31510
|
|
2680.0000 -36.54819 -35.47354 1.07465 1.79202 -35.82139 542.67038
|
|
2685.0000 -36.97949 -35.86991 1.10958 1.83712 -35.53503 634.45044
|
|
2690.0000 -36.89662 -35.19663 1.70000 1.78696 -35.85350 518.32322
|
|
2695.0000 -36.94828 -36.09408 0.85420 1.79720 -35.78846 548.49251
|
|
2700.0000 -37.15631 -35.84343 1.31289 1.76170 -36.01387 489.24466
|
|
2705.0000 -36.62834 -35.62522 1.00312 1.82315 -35.62372 602.72328
|
|
2710.0000 -36.38342 -35.41726 0.96616 1.85575 -35.41674 597.53475
|
|
2715.0000 -36.81466 -35.97871 0.83596 1.74180 -36.14028 446.22652
|
|
2720.0000 -36.81688 -35.33296 1.48392 1.86133 -35.38132 627.26790
|
|
2725.0000 -36.26166 -35.00014 1.26152 1.91360 -35.04942 688.02524
|
|
2730.0000 -36.75290 -35.52053 1.23237 1.88831 -35.20997 644.35209
|
|
2735.0000 -37.14125 -35.88473 1.25652 1.81425 -35.68025 558.68506
|
|
2740.0000 -36.86793 -35.48829 1.37963 1.79506 -35.80206 511.81224
|
|
2745.0000 -36.42243 -35.21747 1.20496 1.87985 -35.26371 624.40441
|
|
2750.0000 -36.34345 -35.30115 1.04231 1.90959 -35.07483 603.47122
|
|
MELTING PROCESS: loop number 12 T-loop= 629.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 629.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.07762 -1.29239 -7.76242
|
|
force_rgl> df(natom) -3.42544 -1.57175 -2.85773
|
|
2755.0000 -36.33127 -35.23490 1.09637 1.83417 -35.55376 567.73488
|
|
2760.0000 -37.16801 -35.88940 1.27860 1.85762 -35.40486 631.09321
|
|
2765.0000 -36.92311 -35.76899 1.15412 1.76850 -35.97074 509.94709
|
|
2770.0000 -37.10260 -35.98183 1.12077 1.79893 -35.77749 546.92573
|
|
2775.0000 -37.17717 -35.83167 1.34550 1.83945 -35.52020 593.92562
|
|
2780.0000 -37.01596 -36.05588 0.96008 1.73732 -36.16868 464.47311
|
|
2785.0000 -37.03750 -36.19751 0.83999 1.75536 -36.05416 549.45142
|
|
2790.0000 -36.78451 -35.37310 1.41141 1.81119 -35.69966 551.80483
|
|
2795.0000 -36.67661 -35.44578 1.23082 1.85755 -35.40529 640.98220
|
|
2800.0000 -36.70379 -35.50843 1.19536 1.87211 -35.31283 621.24327
|
|
2805.0000 -37.08585 -35.93841 1.14743 1.78386 -35.87319 522.47030
|
|
2810.0000 -36.95926 -35.94337 1.01589 1.77545 -35.92657 506.39953
|
|
2815.0000 -37.06054 -35.75530 1.30525 1.81694 -35.66312 577.11286
|
|
2820.0000 -36.84075 -35.20309 1.63766 1.80197 -35.75820 565.17810
|
|
2825.0000 -36.50463 -35.39986 1.10478 1.87451 -35.29763 634.93701
|
|
2830.0000 -36.50886 -34.91849 1.59037 1.86972 -35.32801 584.09140
|
|
2835.0000 -36.37667 -35.33004 1.04663 1.90442 -35.10767 698.67900
|
|
2840.0000 -36.73385 -35.58080 1.15305 1.89538 -35.16511 630.97257
|
|
2845.0000 -36.69826 -35.26192 1.43634 1.84525 -35.48341 524.91350
|
|
2850.0000 -36.54168 -35.07319 1.46849 1.91843 -35.01875 698.37954
|
|
2855.0000 -36.29380 -35.26742 1.02638 1.89546 -35.16458 707.66068
|
|
2860.0000 -36.72332 -35.07970 1.64362 1.85095 -35.44721 608.90591
|
|
2865.0000 -36.37111 -35.57730 0.79381 1.82787 -35.59372 572.15206
|
|
2870.0000 -36.31885 -34.96719 1.35166 1.86190 -35.37766 658.30080
|
|
2875.0000 -36.58521 -35.65872 0.92649 1.85241 -35.43795 624.08315
|
|
2880.0000 -36.93106 -35.76412 1.16694 1.79235 -35.81928 529.19513
|
|
2885.0000 -36.65096 -35.09181 1.55915 1.86641 -35.34904 632.54736
|
|
2890.0000 -36.72047 -35.14431 1.57616 1.87466 -35.29662 660.88726
|
|
2895.0000 -36.93266 -35.33632 1.59634 1.84571 -35.48050 621.36918
|
|
2900.0000 -36.83509 -35.20174 1.63335 1.90964 -35.07457 688.02538
|
|
2905.0000 -37.08279 -35.82434 1.25845 1.82598 -35.60576 588.22581
|
|
2910.0000 -36.69218 -35.68263 1.00955 1.81725 -35.66120 593.02555
|
|
2915.0000 -36.66887 -35.32607 1.34281 1.82317 -35.62361 589.28937
|
|
2920.0000 -36.74791 -35.38448 1.36344 1.85926 -35.39442 646.81921
|
|
2925.0000 -37.00276 -35.27625 1.72651 1.87926 -35.26741 686.46720
|
|
2930.0000 -36.56241 -35.44604 1.11637 1.84336 -35.49540 601.53228
|
|
2935.0000 -36.66906 -35.20789 1.46117 1.86162 -35.37944 613.00601
|
|
2940.0000 -36.64790 -35.69237 0.95553 1.82986 -35.58108 596.98904
|
|
2945.0000 -36.91543 -35.85179 1.06364 1.79607 -35.79564 531.00548
|
|
2950.0000 -36.51791 -35.12910 1.38881 1.84453 -35.48794 625.38392
|
|
2955.0000 -36.37582 -35.51043 0.86539 1.93867 -34.89021 750.37641
|
|
2960.0000 -36.71420 -35.05838 1.65581 1.85209 -35.43998 602.33493
|
|
2965.0000 -36.28582 -35.16729 1.11853 1.91598 -35.03427 665.94873
|
|
2970.0000 -35.85328 -34.89126 0.96202 1.91538 -35.03809 661.15634
|
|
2975.0000 -36.98913 -35.84868 1.14045 1.85725 -35.40721 596.37212
|
|
2980.0000 -36.58951 -34.98500 1.60451 1.84044 -35.51393 600.65129
|
|
2985.0000 -36.50336 -34.84393 1.65943 1.91670 -35.02970 699.40472
|
|
2990.0000 -37.02424 -35.58095 1.44329 1.89149 -35.18979 679.18446
|
|
2995.0000 -36.44223 -35.44996 0.99226 1.86284 -35.37172 647.08210
|
|
3000.0000 -36.25306 -34.19270 2.06036 1.93492 -34.91399 696.37707
|
|
MELTING PROCESS: loop number 13 T-loop= 654.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 654.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.74794 4.11570 -3.58918
|
|
force_rgl> df(natom) 0.28926 -3.97427 1.45514
|
|
3005.0000 -35.99487 -34.55668 1.43819 1.99118 -34.55680 733.91118
|
|
3010.0000 -36.08560 -35.10860 0.97700 2.00169 -34.49005 801.01411
|
|
3015.0000 -36.87271 -35.43003 1.44268 1.84213 -35.50317 583.94812
|
|
3020.0000 -36.59052 -34.54719 2.04334 1.96916 -34.69661 786.61956
|
|
3025.0000 -35.11964 -33.91742 1.20223 2.01011 -34.43657 775.27607
|
|
3030.0000 -36.70009 -35.02934 1.67076 1.98409 -34.60180 762.30994
|
|
3035.0000 -36.87195 -35.82405 1.04790 1.82725 -35.59765 587.67443
|
|
3040.0000 -36.74521 -35.18092 1.56429 1.83207 -35.56708 576.92882
|
|
3045.0000 -35.62610 -34.38143 1.24467 1.96424 -34.72786 750.27558
|
|
3050.0000 -36.75874 -34.86806 1.89068 1.99802 -34.51338 757.86834
|
|
3055.0000 -36.70413 -35.12294 1.58119 1.86154 -35.37999 629.38955
|
|
3060.0000 -36.85282 -35.38035 1.47246 1.90104 -35.12916 695.32439
|
|
3065.0000 -36.96791 -35.77144 1.19647 1.84590 -35.47929 630.89578
|
|
3070.0000 -36.94659 -35.32574 1.62085 1.82666 -35.60144 601.62266
|
|
3075.0000 -36.82767 -35.37248 1.45519 1.86216 -35.37602 656.26481
|
|
3080.0000 -36.65014 -35.15240 1.49774 1.88627 -35.22293 667.97653
|
|
3085.0000 -36.36341 -35.33672 1.02670 1.89058 -35.19557 688.82288
|
|
3090.0000 -36.29947 -34.66187 1.63760 1.92123 -35.00092 707.22759
|
|
3095.0000 -36.56856 -35.42338 1.14517 1.92554 -34.97356 685.55735
|
|
3100.0000 -36.67335 -35.39142 1.28193 1.85321 -35.43284 623.36764
|
|
3105.0000 -36.56098 -35.39266 1.16832 1.86578 -35.35302 645.54308
|
|
3110.0000 -36.88066 -35.83893 1.04172 1.82497 -35.61215 530.73076
|
|
3115.0000 -37.26019 -36.31774 0.94245 1.77043 -35.95850 498.75821
|
|
3120.0000 -36.01313 -34.79093 1.22220 1.84986 -35.45414 606.24825
|
|
3125.0000 -36.60548 -34.89211 1.71338 2.00656 -34.45912 783.71400
|
|
3130.0000 -36.48068 -35.27196 1.20872 1.92665 -34.96654 714.72640
|
|
3135.0000 -35.81897 -34.76562 1.05335 1.95330 -34.79732 744.90407
|
|
3140.0000 -36.14497 -34.41550 1.72947 2.00110 -34.49381 806.10025
|
|
3145.0000 -36.40639 -34.33920 2.06718 1.98187 -34.61589 778.21126
|
|
3150.0000 -36.77146 -35.12397 1.64749 1.96514 -34.72213 809.95908
|
|
3155.0000 -36.83233 -35.58005 1.25227 1.86076 -35.38492 658.61449
|
|
3160.0000 -36.85833 -35.86192 0.99642 1.79846 -35.78046 553.37110
|
|
3165.0000 -36.34238 -35.34333 0.99905 1.82233 -35.62891 564.74893
|
|
3170.0000 -36.52709 -34.96869 1.55840 1.87303 -35.30700 618.38941
|
|
3175.0000 -36.28162 -35.08513 1.19649 1.88659 -35.22092 693.66503
|
|
3180.0000 -36.79621 -35.09306 1.70315 1.85260 -35.43672 589.13794
|
|
3185.0000 -36.55250 -35.14703 1.40547 1.90054 -35.13235 709.27555
|
|
3190.0000 -36.36616 -34.47611 1.89005 1.90152 -35.12608 695.67537
|
|
3195.0000 -36.22198 -34.55146 1.67051 1.99653 -34.52283 777.04479
|
|
3200.0000 -36.39125 -35.03488 1.35637 1.96094 -34.74878 730.04347
|
|
3205.0000 -36.82799 -35.55115 1.27683 1.87548 -35.29146 663.22474
|
|
3210.0000 -36.89505 -35.47353 1.42153 1.79459 -35.80510 520.72503
|
|
3215.0000 -36.39157 -35.41208 0.97948 1.81292 -35.68869 563.22391
|
|
3220.0000 -36.97242 -35.49065 1.48177 1.97306 -34.67185 784.50634
|
|
3225.0000 -36.53657 -35.05726 1.47931 1.88514 -35.23013 635.58925
|
|
3230.0000 -36.58554 -35.17639 1.40915 1.83995 -35.51706 597.30059
|
|
3235.0000 -36.53321 -35.34639 1.18682 1.88776 -35.21347 662.07138
|
|
3240.0000 -37.00490 -35.48940 1.51551 1.82832 -35.59088 621.51359
|
|
3245.0000 -37.01108 -35.74880 1.26228 1.81313 -35.68733 584.99143
|
|
3250.0000 -36.31240 -34.97313 1.33928 1.87833 -35.27335 658.70206
|
|
MELTING PROCESS: loop number 14 T-loop= 679.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 679.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.05248 0.08152 2.10875
|
|
force_rgl> df(natom) -1.60712 1.11045 0.07449
|
|
3255.0000 -36.34289 -34.63797 1.70492 1.97370 -34.66780 809.10015
|
|
3260.0000 -36.47229 -35.46900 1.00329 1.89866 -35.14425 689.19553
|
|
3265.0000 -36.81081 -35.53683 1.27398 1.84636 -35.47637 612.18442
|
|
3270.0000 -36.40321 -35.25410 1.14910 1.84852 -35.46263 603.49123
|
|
3275.0000 -36.08585 -34.98432 1.10152 1.88672 -35.22006 647.72612
|
|
3280.0000 -36.73422 -35.67034 1.06388 1.87709 -35.28125 681.71534
|
|
3285.0000 -37.05287 -35.47484 1.57803 1.85205 -35.44022 669.16307
|
|
3290.0000 -36.65764 -35.41005 1.24759 1.86514 -35.35710 704.78714
|
|
3295.0000 -37.05369 -35.59258 1.46110 1.83144 -35.57107 612.44008
|
|
3300.0000 -36.45454 -35.22288 1.23166 1.87183 -35.31460 651.74071
|
|
3305.0000 -36.62592 -35.37111 1.25481 1.84460 -35.48755 594.06509
|
|
3310.0000 -36.44143 -34.97810 1.46333 1.85792 -35.40292 638.65416
|
|
3315.0000 -35.94082 -34.94169 0.99913 1.92087 -35.00323 645.82960
|
|
3320.0000 -35.89613 -34.61262 1.28352 1.97209 -34.67798 692.68954
|
|
3325.0000 -36.83710 -34.47545 2.36166 1.98183 -34.61617 743.31898
|
|
3330.0000 -35.97031 -34.28458 1.68572 1.94639 -34.84119 721.61553
|
|
3335.0000 -36.71237 -35.40768 1.30469 1.94639 -34.84120 723.90999
|
|
3340.0000 -36.52113 -34.83987 1.68125 1.86718 -35.34415 630.66677
|
|
3345.0000 -36.93362 -35.69194 1.24167 1.85365 -35.43003 633.95116
|
|
3350.0000 -36.68983 -34.96420 1.72562 1.89630 -35.15927 680.76036
|
|
3355.0000 -36.38398 -35.05524 1.32874 1.91473 -35.04224 723.45649
|
|
3360.0000 -37.00051 -35.55814 1.44237 1.88696 -35.21857 637.59444
|
|
3365.0000 -36.99999 -35.23145 1.76853 1.80805 -35.71961 566.17647
|
|
3370.0000 -36.50695 -34.67338 1.83356 1.95296 -34.79947 750.76267
|
|
3375.0000 -36.35556 -35.07215 1.28341 1.97783 -34.64154 751.88088
|
|
3380.0000 -37.33494 -36.09425 1.24070 1.86255 -35.37357 628.30163
|
|
3385.0000 -36.57152 -35.37280 1.19873 1.79061 -35.83035 543.24627
|
|
3390.0000 -36.85432 -35.59483 1.25950 1.86891 -35.33317 667.63975
|
|
3395.0000 -36.64240 -35.30940 1.33300 1.86361 -35.36680 650.11287
|
|
3400.0000 -36.77599 -35.57944 1.19654 1.87596 -35.28839 666.94422
|
|
3405.0000 -37.12824 -35.20151 1.92673 1.87250 -35.31040 641.45834
|
|
3410.0000 -36.91211 -35.78751 1.12460 1.84523 -35.48353 660.49825
|
|
3415.0000 -36.89112 -35.49710 1.39402 1.83593 -35.54255 623.30438
|
|
3420.0000 -36.20699 -34.79481 1.41218 1.88465 -35.23324 667.81736
|
|
3425.0000 -36.46153 -35.13352 1.32801 1.95557 -34.78288 754.57713
|
|
3430.0000 -36.25546 -34.68971 1.56574 1.92340 -34.98716 714.32081
|
|
3435.0000 -36.32120 -34.50531 1.81589 1.94364 -34.85867 741.16331
|
|
3440.0000 -36.44967 -35.33632 1.11335 1.95226 -34.80390 782.31152
|
|
3445.0000 -36.68484 -35.36635 1.31849 1.85610 -35.41448 650.18633
|
|
3450.0000 -36.93941 -35.28860 1.65081 1.89509 -35.16692 676.48961
|
|
3455.0000 -36.60208 -35.07764 1.52444 1.89928 -35.14034 634.97610
|
|
3460.0000 -36.72768 -35.44118 1.28650 1.85396 -35.42806 610.22926
|
|
3465.0000 -36.83922 -35.03068 1.80854 1.90244 -35.12023 694.19570
|
|
3470.0000 -36.17101 -34.43714 1.73387 1.91770 -35.02337 697.62979
|
|
3475.0000 -36.27563 -34.33252 1.94311 2.00513 -34.46824 785.69997
|
|
3480.0000 -36.19377 -34.34016 1.85361 2.01777 -34.38795 697.40333
|
|
3485.0000 -36.63903 -35.01309 1.62594 1.92865 -34.95382 693.71463
|
|
3490.0000 -36.95678 -35.47701 1.47977 1.85339 -35.43170 634.64984
|
|
3495.0000 -36.63618 -35.18904 1.44713 1.85596 -35.41542 614.15339
|
|
3500.0000 -36.63481 -35.42917 1.20565 1.83539 -35.54603 574.92803
|
|
MELTING PROCESS: loop number 15 T-loop= 704.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 704.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.92415 -1.83417 -2.05522
|
|
force_rgl> df(natom) -1.03167 -0.36981 0.84856
|
|
3505.0000 -36.47820 -34.95012 1.52808 1.86253 -35.37369 636.28413
|
|
3510.0000 -35.97595 -34.84068 1.13527 1.97396 -34.66616 769.79006
|
|
3515.0000 -36.09925 -34.49128 1.60798 2.05860 -34.12869 869.38997
|
|
3520.0000 -36.63066 -34.98014 1.65052 1.92787 -34.95880 688.03694
|
|
3525.0000 -36.85059 -35.31810 1.53250 1.92012 -35.00800 700.09350
|
|
3530.0000 -36.43388 -34.96479 1.46909 1.88840 -35.20944 642.56820
|
|
3535.0000 -36.98487 -35.13312 1.85175 1.87103 -35.31972 634.97341
|
|
3540.0000 -36.70209 -35.06444 1.63765 1.91732 -35.02578 707.30336
|
|
3545.0000 -36.56736 -35.30552 1.26184 1.91276 -35.05470 692.41138
|
|
3550.0000 -36.84715 -34.71372 2.13343 1.88575 -35.22625 708.40193
|
|
3555.0000 -36.69244 -34.88553 1.80691 1.94317 -34.86164 773.84149
|
|
3560.0000 -36.32603 -35.05620 1.26982 1.93410 -34.91925 701.50746
|
|
3565.0000 -36.13405 -34.33738 1.79667 1.94883 -34.82569 747.41526
|
|
3570.0000 -36.66845 -35.36377 1.30468 1.96947 -34.69464 772.00087
|
|
3575.0000 -36.98587 -35.52415 1.46173 1.83668 -35.53779 556.42026
|
|
3580.0000 -36.90677 -35.86016 1.04662 1.85892 -35.39661 656.25337
|
|
3585.0000 -36.94082 -35.53876 1.40207 1.83425 -35.55327 573.45862
|
|
3590.0000 -36.98851 -35.91187 1.07665 1.79280 -35.81641 529.15022
|
|
3595.0000 -36.73884 -35.51805 1.22078 1.82129 -35.63555 587.61269
|
|
3600.0000 -36.65240 -35.07610 1.57631 1.87649 -35.28506 640.57108
|
|
3605.0000 -35.55590 -34.28603 1.26987 1.95915 -34.76019 743.10717
|
|
3610.0000 -36.74152 -35.21512 1.52641 1.88720 -35.21700 665.20231
|
|
3615.0000 -36.13306 -35.03128 1.10178 1.94797 -34.83119 765.91479
|
|
3620.0000 -36.84689 -35.24603 1.60086 1.89095 -35.19325 688.65866
|
|
3625.0000 -36.09238 -34.95294 1.13944 1.91034 -35.07013 668.63685
|
|
3630.0000 -36.19452 -35.13634 1.05818 1.95513 -34.78567 689.75072
|
|
3635.0000 -36.56725 -35.60693 0.96032 1.84017 -35.51565 585.43894
|
|
3640.0000 -36.62107 -35.25178 1.36929 1.87388 -35.30162 661.56012
|
|
3645.0000 -35.71582 -34.58687 1.12895 1.95038 -34.81587 748.61302
|
|
3650.0000 -35.90931 -33.87428 2.03504 2.03696 -34.26612 807.38071
|
|
3655.0000 -35.89501 -34.73984 1.15517 2.04197 -34.23428 716.37133
|
|
3660.0000 -36.26919 -34.38438 1.88481 2.00938 -34.44121 798.98791
|
|
3665.0000 -36.53536 -34.97076 1.56460 2.01358 -34.41457 740.15635
|
|
3670.0000 -36.43585 -35.31314 1.12270 1.91532 -35.03845 680.89890
|
|
3675.0000 -36.97945 -35.80744 1.17201 1.82361 -35.62082 583.97668
|
|
3680.0000 -36.64861 -34.99686 1.65175 1.83891 -35.52366 623.43601
|
|
3685.0000 -36.39185 -35.28130 1.11055 1.89709 -35.15424 658.19704
|
|
3690.0000 -36.87094 -35.82459 1.04635 1.88942 -35.20294 618.97315
|
|
3695.0000 -36.71577 -35.53373 1.18204 1.82737 -35.59693 628.67155
|
|
3700.0000 -36.77136 -35.72468 1.04667 1.83468 -35.55049 599.38719
|
|
3705.0000 -36.58928 -35.01050 1.57878 1.84757 -35.46864 602.06730
|
|
3710.0000 -36.85658 -35.28546 1.57113 1.87816 -35.27444 649.89558
|
|
3715.0000 -35.95070 -34.46801 1.48269 1.96766 -34.70616 754.35231
|
|
3720.0000 -36.57914 -35.02126 1.55788 1.98334 -34.60659 781.68886
|
|
3725.0000 -36.97308 -35.41909 1.55399 1.84309 -35.49708 626.35995
|
|
3730.0000 -36.74304 -35.64255 1.10049 1.81571 -35.67094 540.67339
|
|
3735.0000 -36.69403 -34.77400 1.92003 1.89876 -35.14360 703.91411
|
|
3740.0000 -36.04681 -34.49420 1.55261 1.95813 -34.76667 700.86845
|
|
3745.0000 -36.40565 -34.23334 2.17232 2.03327 -34.28955 880.31835
|
|
3750.0000 -36.39848 -34.55037 1.84810 2.01506 -34.40514 856.19182
|
|
MELTING PROCESS: loop number 16 T-loop= 729.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 729.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.44137 1.36098 0.91929
|
|
force_rgl> df(natom) -1.40652 -2.52266 -0.90078
|
|
3755.0000 -35.64388 -34.33039 1.31349 2.03393 -34.28534 836.56716
|
|
3760.0000 -36.28708 -35.09010 1.19698 1.93919 -34.88691 712.12616
|
|
3765.0000 -36.30599 -34.53756 1.76843 1.95936 -34.75883 669.73597
|
|
3770.0000 -36.41501 -34.38205 2.03296 2.02128 -34.36567 835.41054
|
|
3775.0000 -36.78431 -35.02170 1.76262 1.94517 -34.84891 735.37537
|
|
3780.0000 -36.27081 -34.78815 1.48266 1.89508 -35.16700 725.17313
|
|
3785.0000 -36.23251 -34.75427 1.47824 1.99335 -34.54299 755.16227
|
|
3790.0000 -36.27327 -34.60071 1.67256 1.95773 -34.76918 704.43446
|
|
3795.0000 -37.03991 -35.19458 1.84533 1.94941 -34.82201 732.02303
|
|
3800.0000 -36.50392 -34.81991 1.68402 1.94907 -34.82416 707.40014
|
|
3805.0000 -36.71983 -35.20145 1.51838 1.92858 -34.95429 693.36998
|
|
3810.0000 -36.44070 -34.70326 1.73744 1.95685 -34.77478 752.26423
|
|
3815.0000 -36.20678 -34.88889 1.31789 1.96805 -34.70366 728.37984
|
|
3820.0000 -36.86788 -35.58842 1.27947 1.91725 -35.02623 697.34328
|
|
3825.0000 -36.33393 -34.97081 1.36313 1.85859 -35.39868 657.62523
|
|
3830.0000 -36.24263 -35.06572 1.17691 1.91796 -35.02168 681.27826
|
|
3835.0000 -36.29226 -35.01997 1.27229 1.87720 -35.28051 619.87040
|
|
3840.0000 -36.98996 -34.89534 2.09462 1.98204 -34.61485 783.50679
|
|
3845.0000 -35.82775 -33.84749 1.98026 2.06209 -34.10657 810.82836
|
|
3850.0000 -35.89353 -34.37900 1.51453 2.02933 -34.31455 806.46641
|
|
3855.0000 -36.49357 -34.90348 1.59009 2.02165 -34.36329 844.19072
|
|
3860.0000 -36.56751 -35.20610 1.36141 1.93624 -34.90563 694.42990
|
|
3865.0000 -36.74475 -35.18347 1.56128 1.86776 -35.34049 643.18255
|
|
3870.0000 -36.60839 -34.90464 1.70375 1.89791 -35.14900 664.23915
|
|
3875.0000 -35.73515 -34.19130 1.54386 1.94276 -34.86426 726.19997
|
|
3880.0000 -36.52267 -34.86549 1.65717 2.03566 -34.27439 854.04779
|
|
3885.0000 -35.50642 -34.28573 1.22069 1.98478 -34.59745 782.80766
|
|
3890.0000 -36.29913 -34.74749 1.55164 2.01517 -34.40447 778.89896
|
|
3895.0000 -36.70080 -35.02651 1.67429 1.94906 -34.82427 741.62890
|
|
3900.0000 -36.65485 -34.71409 1.94076 1.96089 -34.74911 747.80789
|
|
3905.0000 -36.43413 -35.08402 1.35011 1.92535 -34.97479 692.55219
|
|
3910.0000 -36.69783 -35.54005 1.15779 1.91880 -35.01637 667.20668
|
|
3915.0000 -36.86272 -34.92003 1.94270 1.92898 -34.95177 712.80441
|
|
3920.0000 -36.50471 -35.22159 1.28312 1.92320 -34.98843 705.30263
|
|
3925.0000 -36.29189 -34.30448 1.98741 1.95232 -34.80353 736.64960
|
|
3930.0000 -35.66741 -33.85152 1.81589 2.05161 -34.17308 838.89940
|
|
3935.0000 -36.18123 -34.25342 1.92781 2.06687 -34.07619 883.46877
|
|
3940.0000 -36.75636 -35.38222 1.37414 1.95407 -34.79242 709.99600
|
|
3945.0000 -36.06471 -34.60976 1.45495 1.93937 -34.88578 740.15641
|
|
3950.0000 -35.62307 -34.28846 1.33461 1.98053 -34.62442 780.74477
|
|
3955.0000 -36.80843 -35.02554 1.78289 2.00719 -34.45513 730.03708
|
|
3960.0000 -35.77180 -34.43161 1.34018 1.97427 -34.66417 720.11499
|
|
3965.0000 -36.02542 -34.82734 1.19808 1.97678 -34.64824 780.58586
|
|
3970.0000 -36.92137 -35.79478 1.12659 1.83736 -35.53349 608.88831
|
|
3975.0000 -36.98162 -35.64508 1.33654 1.82192 -35.63153 562.74181
|
|
3980.0000 -36.55285 -35.55879 0.99406 1.84439 -35.48887 611.86278
|
|
3985.0000 -36.35935 -35.15082 1.20853 1.84432 -35.48932 605.56007
|
|
3990.0000 -36.48260 -35.12437 1.35823 1.88918 -35.20446 689.92843
|
|
3995.0000 -36.79540 -34.98749 1.80791 1.94415 -34.85543 716.88868
|
|
4000.0000 -36.66231 -34.77276 1.88955 1.94482 -34.85115 747.22776
|
|
MELTING PROCESS: loop number 17 T-loop= 754.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 754.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.04129 -1.57566 2.96728
|
|
force_rgl> df(natom) -3.68602 -0.98547 -0.39407
|
|
4005.0000 -36.52610 -35.29153 1.23457 1.94187 -34.86989 775.61497
|
|
4010.0000 -36.57156 -34.27899 2.29257 1.87550 -35.29130 641.99484
|
|
4015.0000 -36.63922 -34.50543 2.13379 1.98161 -34.61758 795.60568
|
|
4020.0000 -36.55324 -35.01334 1.53989 1.96428 -34.72759 752.86961
|
|
4025.0000 -36.59842 -35.23803 1.36040 1.90122 -35.12800 643.24543
|
|
4030.0000 -36.60323 -35.57629 1.02694 1.87074 -35.32151 636.19448
|
|
4035.0000 -37.15564 -35.98195 1.17369 1.79958 -35.77339 533.23169
|
|
4040.0000 -36.99801 -35.75261 1.24539 1.80090 -35.76501 549.62281
|
|
4045.0000 -36.92688 -35.52214 1.40474 1.83024 -35.57870 617.74217
|
|
4050.0000 -37.25571 -35.37978 1.87593 1.87899 -35.26916 661.90208
|
|
4055.0000 -36.34739 -35.02969 1.31770 1.88494 -35.23138 671.98294
|
|
4060.0000 -35.93453 -34.70502 1.22951 1.95584 -34.78118 718.18875
|
|
4065.0000 -35.66817 -34.30333 1.36484 2.04553 -34.21170 811.16858
|
|
4070.0000 -36.18646 -35.05000 1.13646 2.03568 -34.27426 771.62113
|
|
4075.0000 -35.52253 -34.18156 1.34097 1.96260 -34.73825 757.63372
|
|
4080.0000 -35.57422 -34.19213 1.38209 2.06323 -34.09931 869.04890
|
|
4085.0000 -36.66888 -35.20059 1.46829 1.94043 -34.87906 719.02828
|
|
4090.0000 -36.66387 -35.22080 1.44307 1.88405 -35.23705 656.82880
|
|
4095.0000 -36.29734 -34.98805 1.30929 1.91389 -35.04754 656.50427
|
|
4100.0000 -36.49665 -34.73761 1.75904 1.95729 -34.77199 743.14760
|
|
4105.0000 -36.71939 -35.25734 1.46205 1.91196 -35.05979 699.05512
|
|
4110.0000 -34.68344 -33.28177 1.40167 1.95939 -34.75864 741.50296
|
|
4115.0000 -35.27213 -33.32887 1.94327 2.16409 -33.45887 965.26041
|
|
4120.0000 -35.56389 -34.27071 1.29318 2.13350 -33.65313 912.88026
|
|
4125.0000 -36.05976 -34.36817 1.69159 1.97028 -34.68950 623.81011
|
|
4130.0000 -35.65178 -34.48685 1.16493 2.01453 -34.40854 841.39115
|
|
4135.0000 -37.08222 -34.37836 2.70385 2.03528 -34.27678 877.55872
|
|
4140.0000 -36.86479 -35.44479 1.42001 1.88571 -35.22650 671.78465
|
|
4145.0000 -35.23956 -33.86341 1.37614 1.95759 -34.77010 716.70744
|
|
4150.0000 -36.12544 -34.43239 1.69305 2.02972 -34.31207 776.88634
|
|
4155.0000 -36.74034 -35.23686 1.50348 1.91913 -35.01426 718.98548
|
|
4160.0000 -36.42905 -34.94900 1.48005 1.90633 -35.09554 636.97303
|
|
4165.0000 -36.76689 -34.99639 1.77051 1.92917 -34.95055 716.69898
|
|
4170.0000 -36.33906 -34.92063 1.41843 1.95703 -34.77363 762.15151
|
|
4175.0000 -36.44022 -34.46556 1.97466 1.98480 -34.59729 795.43729
|
|
4180.0000 -35.92488 -34.48812 1.43676 2.01779 -34.38784 840.44521
|
|
4185.0000 -35.68895 -34.10190 1.58705 1.94308 -34.86222 701.18303
|
|
4190.0000 -35.13824 -33.77849 1.35975 2.14330 -33.59088 932.39014
|
|
4195.0000 -35.78344 -33.41087 2.37257 2.08824 -33.94050 778.20537
|
|
4200.0000 -35.99519 -33.97462 2.02057 2.14397 -33.58662 989.03790
|
|
4205.0000 -36.03104 -34.30287 1.72818 1.99751 -34.51657 766.18836
|
|
4210.0000 -36.63461 -35.26084 1.37377 1.95579 -34.78150 720.31508
|
|
4215.0000 -36.54059 -34.95797 1.58263 1.88813 -35.21111 691.18475
|
|
4220.0000 -36.14130 -34.83701 1.30429 1.93081 -34.94013 693.44148
|
|
4225.0000 -36.18793 -34.68462 1.50331 1.97528 -34.65772 735.32800
|
|
4230.0000 -36.38677 -35.43648 0.95029 1.94827 -34.82928 734.18420
|
|
4235.0000 -36.17386 -34.81595 1.35791 1.97735 -34.64461 733.92653
|
|
4240.0000 -36.07661 -34.89067 1.18594 2.00728 -34.45456 862.11005
|
|
4245.0000 -36.21563 -34.30461 1.91102 1.96507 -34.72259 735.97515
|
|
4250.0000 -35.97930 -34.47827 1.50103 2.05742 -34.13623 921.22879
|
|
MELTING PROCESS: loop number 18 T-loop= 779.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 779.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.87984 1.01709 -1.66370
|
|
force_rgl> df(natom) 3.44225 0.69947 -1.29605
|
|
4255.0000 -34.84360 -33.06702 1.77658 2.11016 -33.80131 923.69538
|
|
4260.0000 -36.01923 -34.43229 1.58694 2.13129 -33.66716 913.68178
|
|
4265.0000 -36.41556 -34.47075 1.94481 1.96650 -34.71348 784.61191
|
|
4270.0000 -36.13440 -33.89905 2.23535 2.03472 -34.28035 850.69652
|
|
4275.0000 -36.37920 -34.45828 1.92093 2.03909 -34.25258 849.69719
|
|
4280.0000 -35.96705 -34.35595 1.61110 2.00069 -34.49641 818.77183
|
|
4285.0000 -36.03370 -34.32835 1.70535 1.98396 -34.60264 831.81722
|
|
4290.0000 -34.85840 -33.30678 1.55163 2.12964 -33.67763 885.60252
|
|
4295.0000 -35.57428 -34.14712 1.42716 2.07531 -34.02263 864.30950
|
|
4300.0000 -35.14124 -32.86427 2.27698 2.12300 -33.71982 945.16476
|
|
4305.0000 -34.88937 -32.97209 1.91728 2.27757 -32.73830 1100.74663
|
|
4310.0000 -35.79598 -34.24624 1.54975 2.14693 -33.56785 847.76862
|
|
4315.0000 -36.22947 -34.47849 1.75098 2.04130 -34.23856 810.42227
|
|
4320.0000 -36.43326 -34.57124 1.86202 1.97122 -34.68350 764.18189
|
|
4325.0000 -35.69422 -34.34752 1.34670 1.98431 -34.60039 829.49085
|
|
4330.0000 -36.48333 -34.98209 1.50125 1.99765 -34.51568 762.19862
|
|
4335.0000 -35.36748 -33.99307 1.37441 2.02718 -34.32818 859.20326
|
|
4340.0000 -35.59635 -33.90890 1.68744 2.04092 -34.24095 839.79362
|
|
4345.0000 -35.68468 -33.49901 2.18568 2.13097 -33.66919 946.33071
|
|
4350.0000 -36.22850 -34.81514 1.41337 1.98449 -34.59930 782.25598
|
|
4355.0000 -36.45535 -34.74586 1.70949 1.95608 -34.77969 725.72388
|
|
4360.0000 -35.63415 -33.69648 1.93767 2.01591 -34.39977 841.54992
|
|
4365.0000 -35.80477 -34.10114 1.70363 2.07669 -34.01386 868.21274
|
|
4370.0000 -36.55571 -34.87572 1.68000 1.97330 -34.67033 757.20461
|
|
4375.0000 -36.44286 -34.41695 2.02591 2.02032 -34.37175 862.67626
|
|
4380.0000 -36.32766 -34.39461 1.93305 2.00911 -34.44296 831.89555
|
|
4385.0000 -35.97590 -33.69099 2.28491 2.02331 -34.35275 837.32672
|
|
4390.0000 -35.78006 -34.31077 1.46930 2.12934 -33.67956 927.52079
|
|
4395.0000 -35.78147 -34.30431 1.47716 2.07266 -34.03941 818.29599
|
|
4400.0000 -36.65173 -35.06920 1.58254 1.95125 -34.81031 717.71194
|
|
4405.0000 -36.62521 -35.29784 1.32737 1.85311 -35.43348 607.38946
|
|
4410.0000 -36.62667 -35.70454 0.92213 1.91359 -35.04946 695.97248
|
|
4415.0000 -36.15933 -34.92765 1.23168 1.89226 -35.18492 702.06652
|
|
4420.0000 -36.57918 -35.51520 1.06398 1.91425 -35.04529 667.40145
|
|
4425.0000 -36.78895 -35.23990 1.54905 1.86526 -35.35636 675.18975
|
|
4430.0000 -35.74760 -34.15267 1.59493 1.96104 -34.74820 777.91093
|
|
4435.0000 -34.66166 -32.11543 2.54623 2.18584 -33.32081 930.41534
|
|
4440.0000 -35.80926 -33.66100 2.14826 2.26259 -32.83343 1056.27344
|
|
4445.0000 -36.08997 -34.11989 1.97008 2.07122 -34.04857 794.68768
|
|
4450.0000 -35.98099 -34.39001 1.59098 2.01483 -34.40665 816.95303
|
|
4455.0000 -35.68946 -33.59816 2.09130 2.05398 -34.15801 814.05320
|
|
4460.0000 -35.97125 -34.47691 1.49434 2.03591 -34.27275 776.36878
|
|
4465.0000 -36.22320 -34.31552 1.90768 2.01490 -34.40618 799.11685
|
|
4470.0000 -35.57269 -33.70689 1.86581 2.05935 -34.12396 864.35181
|
|
4475.0000 -36.27479 -34.84354 1.43126 2.03941 -34.25056 802.42926
|
|
4480.0000 -36.18109 -34.71228 1.46881 1.99708 -34.51931 759.16643
|
|
4485.0000 -36.50314 -34.79316 1.70998 1.96330 -34.73383 755.07976
|
|
4490.0000 -36.24090 -34.58691 1.65398 1.97120 -34.68363 734.00443
|
|
4495.0000 -35.89937 -33.97738 1.92200 2.04741 -34.19975 865.49873
|
|
4500.0000 -35.87167 -34.83829 1.03337 2.02378 -34.34981 827.63276
|
|
MELTING PROCESS: loop number 19 T-loop= 804.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 804.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.27539 0.95410 0.84874
|
|
force_rgl> df(natom) 2.05156 0.75778 -3.17789
|
|
4505.0000 -36.09351 -34.43642 1.65709 1.91948 -35.01204 683.56822
|
|
4510.0000 -36.47389 -34.42816 2.04573 2.01904 -34.37987 839.33249
|
|
4515.0000 -35.44756 -34.14255 1.30501 1.98649 -34.58654 787.40853
|
|
4520.0000 -35.21190 -33.33891 1.87299 2.16430 -33.45757 801.63037
|
|
4525.0000 -35.93773 -33.69482 2.24291 2.17033 -33.41925 901.29298
|
|
4530.0000 -34.30208 -32.68994 1.61214 2.20334 -33.20967 1037.67952
|
|
4535.0000 -35.82032 -33.97551 1.84480 2.18504 -33.32589 926.35026
|
|
4540.0000 -36.37019 -34.61103 1.75916 2.02820 -34.32174 802.08332
|
|
4545.0000 -35.68925 -33.38780 2.30145 2.10348 -33.84374 917.04508
|
|
4550.0000 -35.96970 -33.60569 2.36401 2.21015 -33.16644 975.19923
|
|
4555.0000 -36.13412 -34.16360 1.97052 2.06422 -34.09303 900.83011
|
|
4560.0000 -36.46693 -34.65593 1.81100 1.99503 -34.53234 786.45276
|
|
4565.0000 -36.11571 -35.01445 1.10126 1.92310 -34.98907 662.07956
|
|
4570.0000 -36.83081 -35.08955 1.74126 1.94198 -34.86922 755.71656
|
|
4575.0000 -35.97324 -34.92245 1.05079 1.93139 -34.93643 745.08095
|
|
4580.0000 -36.66580 -34.92861 1.73719 1.93563 -34.90954 694.00094
|
|
4585.0000 -35.93670 -34.24450 1.69221 2.00523 -34.46758 771.42756
|
|
4590.0000 -35.56185 -33.56228 1.99958 2.13258 -33.65894 923.40206
|
|
4595.0000 -35.92145 -34.38543 1.53602 2.04424 -34.21985 845.69481
|
|
4600.0000 -36.29463 -34.61523 1.67940 1.93132 -34.93687 724.88878
|
|
4605.0000 -36.34989 -34.65520 1.69470 1.98443 -34.59964 783.76145
|
|
4610.0000 -35.79243 -34.12467 1.66776 1.98265 -34.61098 780.90960
|
|
4615.0000 -36.45773 -34.66585 1.79188 1.99122 -34.55652 778.66839
|
|
4620.0000 -36.51547 -34.64020 1.87527 2.00034 -34.49866 809.55505
|
|
4625.0000 -36.31978 -34.78508 1.53471 1.95231 -34.80364 778.16936
|
|
4630.0000 -35.98791 -34.89593 1.09198 1.97816 -34.63946 728.14861
|
|
4635.0000 -36.01431 -34.17790 1.83640 1.98415 -34.60145 774.66223
|
|
4640.0000 -35.92321 -33.87735 2.04586 2.03486 -34.27945 877.65702
|
|
4645.0000 -36.46581 -35.22094 1.24488 1.96257 -34.73849 772.82204
|
|
4650.0000 -36.61927 -34.54673 2.07253 1.91997 -35.00896 684.36288
|
|
4655.0000 -35.84916 -33.97113 1.87803 1.97966 -34.62992 798.90933
|
|
4660.0000 -36.65088 -35.21758 1.43330 1.98860 -34.57320 757.84513
|
|
4665.0000 -36.60896 -35.26461 1.34436 1.87571 -35.29000 673.03384
|
|
4670.0000 -36.30324 -34.52995 1.77329 1.89974 -35.13739 671.53691
|
|
4675.0000 -35.39856 -33.50737 1.89119 2.09408 -33.90345 926.56442
|
|
4680.0000 -35.99181 -34.35785 1.63395 2.10926 -33.80703 896.92146
|
|
4685.0000 -35.72764 -34.01745 1.71019 2.01181 -34.42583 786.63470
|
|
4690.0000 -35.88496 -34.43094 1.45402 2.01951 -34.37690 819.06438
|
|
4695.0000 -36.02585 -33.88171 2.14414 2.04727 -34.20062 825.72757
|
|
4700.0000 -35.62139 -33.92237 1.69901 2.12324 -33.71825 836.76595
|
|
4705.0000 -35.30328 -33.65489 1.64839 2.14882 -33.55587 884.19497
|
|
4710.0000 -36.43803 -34.76612 1.67190 2.04581 -34.20992 822.49894
|
|
4715.0000 -35.62805 -34.02269 1.60536 1.98732 -34.58133 747.68061
|
|
4720.0000 -35.32097 -34.04964 1.27133 2.10141 -33.85687 824.25738
|
|
4725.0000 -35.71833 -34.18513 1.53320 2.04650 -34.20555 868.92540
|
|
4730.0000 -35.67690 -34.01006 1.66684 2.08608 -33.95424 860.73679
|
|
4735.0000 -35.48665 -33.88993 1.59673 2.08627 -33.95298 937.09154
|
|
4740.0000 -36.24325 -34.60558 1.63767 2.00901 -34.44359 822.67727
|
|
4745.0000 -35.71803 -34.28602 1.43201 1.98019 -34.62655 746.14287
|
|
4750.0000 -36.79250 -35.44335 1.34915 1.95954 -34.75767 740.01084
|
|
MELTING PROCESS: loop number 20 T-loop= 829.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 829.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.42394 4.90696 0.43312
|
|
force_rgl> df(natom) -1.53263 -0.90222 -2.33558
|
|
4755.0000 -35.69937 -33.86813 1.83124 1.91115 -35.06496 672.50350
|
|
4760.0000 -36.37250 -34.99103 1.38147 2.05943 -34.12342 836.42393
|
|
4765.0000 -35.35281 -33.74345 1.60937 2.03768 -34.26155 797.86761
|
|
4770.0000 -35.55393 -33.52993 2.02399 2.07709 -34.01129 838.76352
|
|
4775.0000 -35.73987 -34.13179 1.60808 2.08839 -33.93956 808.46566
|
|
4780.0000 -35.77036 -33.32611 2.44424 2.11571 -33.76607 949.25018
|
|
4785.0000 -35.31798 -33.26381 2.05417 2.18675 -33.31497 952.79009
|
|
4790.0000 -36.66534 -34.41234 2.25300 2.10139 -33.85700 917.38668
|
|
4795.0000 -35.40155 -33.72086 1.68069 2.09575 -33.89283 1001.37083
|
|
4800.0000 -36.21510 -34.07725 2.13785 2.11017 -33.80124 972.36378
|
|
4805.0000 -36.00829 -34.28417 1.72412 2.11262 -33.78570 944.22714
|
|
4810.0000 -36.04870 -34.37321 1.67549 1.98384 -34.60343 744.38263
|
|
4815.0000 -36.16515 -34.29047 1.87468 2.01015 -34.43635 847.40341
|
|
4820.0000 -36.05418 -34.24284 1.81134 2.03164 -34.29988 865.89408
|
|
4825.0000 -36.57122 -34.42466 2.14656 1.99193 -34.55205 772.68189
|
|
4830.0000 -36.63727 -35.59206 1.04521 1.93038 -34.94287 705.94971
|
|
4835.0000 -36.13196 -34.35722 1.77474 1.96873 -34.69935 780.79103
|
|
4840.0000 -35.96975 -34.08203 1.88772 2.03340 -34.28872 840.44732
|
|
4845.0000 -36.93436 -35.01139 1.92297 1.95858 -34.76378 773.30367
|
|
4850.0000 -36.35987 -34.63244 1.72742 1.95350 -34.79606 738.74332
|
|
4855.0000 -35.85461 -34.39067 1.46395 1.96789 -34.70465 736.42983
|
|
4860.0000 -36.41711 -34.18937 2.22773 2.00823 -34.44852 860.81760
|
|
4865.0000 -36.62025 -35.65079 0.96946 1.94499 -34.85006 767.31309
|
|
4870.0000 -36.19803 -34.26162 1.93641 1.91083 -35.06696 687.81924
|
|
4875.0000 -36.53673 -34.68372 1.85301 1.98854 -34.57356 763.86545
|
|
4880.0000 -36.76595 -35.41288 1.35307 1.92263 -34.99207 719.64043
|
|
4885.0000 -36.45810 -34.98763 1.47047 1.88050 -35.25957 676.23689
|
|
4890.0000 -36.14452 -34.77503 1.36949 1.98519 -34.59486 810.12977
|
|
4895.0000 -36.21970 -35.03654 1.18316 1.94080 -34.87667 665.83519
|
|
4900.0000 -35.49270 -34.14159 1.35112 1.99281 -34.54647 818.07250
|
|
4905.0000 -36.50234 -34.92765 1.57469 2.01236 -34.42233 827.35647
|
|
4910.0000 -36.30780 -34.87760 1.43020 1.91110 -35.06527 734.30573
|
|
4915.0000 -36.05535 -34.25365 1.80170 1.98492 -34.59652 806.81636
|
|
4920.0000 -35.72906 -34.73570 0.99335 2.02912 -34.31592 744.45686
|
|
4925.0000 -35.95645 -33.91477 2.04168 1.96745 -34.70747 630.98285
|
|
4930.0000 -35.68865 -34.40147 1.28718 2.10060 -33.86205 925.42531
|
|
4935.0000 -36.20460 -34.07366 2.13095 2.04213 -34.23325 822.36819
|
|
4940.0000 -36.16538 -34.69378 1.47161 1.96418 -34.72824 705.44575
|
|
4945.0000 -36.08876 -34.52811 1.56066 1.99868 -34.50918 803.30948
|
|
4950.0000 -35.95301 -33.76701 2.18600 2.01202 -34.42445 831.17264
|
|
4955.0000 -35.95065 -34.23987 1.71078 2.07427 -34.02920 850.06648
|
|
4960.0000 -35.84234 -34.29780 1.54453 2.02184 -34.36211 797.00236
|
|
4965.0000 -35.78697 -33.32054 2.46643 2.14000 -33.61187 986.95875
|
|
4970.0000 -35.26563 -33.12044 2.14519 2.14451 -33.58321 975.48748
|
|
4975.0000 -35.24868 -32.49461 2.75407 2.25461 -32.88409 1113.75618
|
|
4980.0000 -36.30172 -34.65258 1.64914 2.10567 -33.82980 997.10383
|
|
4985.0000 -36.11966 -33.98738 2.13228 2.09340 -33.90771 905.20232
|
|
4990.0000 -36.95985 -35.42838 1.53147 1.92215 -34.99508 712.04839
|
|
4995.0000 -36.73804 -35.11205 1.62599 1.89776 -35.14998 675.79773
|
|
5000.0000 -35.80515 -33.60398 2.20117 1.99748 -34.51676 775.61350
|
|
MELTING PROCESS: loop number 21 T-loop= 854.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 854.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.30145 1.24622 -0.83419
|
|
force_rgl> df(natom) 3.32090 -0.81684 0.13794
|
|
5005.0000 -35.38552 -33.88728 1.49825 2.14846 -33.55814 876.37308
|
|
5010.0000 -35.50896 -33.79989 1.70908 2.20687 -33.18726 901.45881
|
|
5015.0000 -36.45157 -34.64428 1.80729 2.07737 -34.00955 879.36934
|
|
5020.0000 -35.95339 -34.17075 1.78264 1.99020 -34.56300 797.22830
|
|
5025.0000 -35.49406 -34.15897 1.33509 2.03254 -34.29419 840.69570
|
|
5030.0000 -36.12171 -34.92176 1.19994 2.02392 -34.34891 871.26860
|
|
5035.0000 -36.41477 -34.56507 1.84970 2.00457 -34.47177 812.83379
|
|
5040.0000 -36.17839 -34.78912 1.38928 1.95581 -34.78135 821.41615
|
|
5045.0000 -36.09772 -34.45042 1.64731 1.96918 -34.69647 761.43789
|
|
5050.0000 -35.15199 -33.95294 1.19905 2.05785 -34.13346 857.78298
|
|
5055.0000 -36.09839 -34.47468 1.62371 2.05245 -34.16776 844.91538
|
|
5060.0000 -36.06274 -33.93542 2.12732 2.07093 -34.05040 909.14487
|
|
5065.0000 -35.58213 -32.77973 2.80240 2.19559 -33.25886 994.81375
|
|
5070.0000 -36.16966 -34.35676 1.81290 2.17508 -33.38910 953.73897
|
|
5075.0000 -36.03416 -34.35781 1.67634 2.07855 -34.00204 879.21284
|
|
5080.0000 -36.59891 -34.37553 2.22337 2.02947 -34.31369 854.46345
|
|
5085.0000 -36.31433 -34.51626 1.79807 2.01398 -34.41202 814.91853
|
|
5090.0000 -36.31380 -34.90744 1.40635 1.98410 -34.60174 801.34067
|
|
5095.0000 -35.84060 -34.66433 1.17626 1.97145 -34.68207 778.88646
|
|
5100.0000 -36.18432 -35.01461 1.16971 1.97577 -34.65465 774.30092
|
|
5105.0000 -36.30934 -35.28563 1.02371 1.91651 -35.03093 681.19689
|
|
5110.0000 -35.08238 -32.67989 2.40250 2.09740 -33.88231 926.64995
|
|
5115.0000 -36.35188 -34.87437 1.47751 2.11920 -33.74394 917.36274
|
|
5120.0000 -35.82108 -34.14339 1.67769 1.98896 -34.57088 757.09366
|
|
5125.0000 -35.98904 -34.46093 1.52810 1.99233 -34.54947 773.62662
|
|
5130.0000 -35.87628 -34.32927 1.54701 2.00983 -34.43835 759.02734
|
|
5135.0000 -35.52232 -33.70630 1.81602 2.03101 -34.30386 676.68058
|
|
5140.0000 -36.07055 -34.05825 2.01230 2.10935 -33.80647 867.05048
|
|
5145.0000 -35.98697 -34.54714 1.43983 2.04952 -34.18637 907.92024
|
|
5150.0000 -36.21921 -33.90320 2.31602 2.04980 -34.18457 925.99291
|
|
5155.0000 -36.12774 -34.53869 1.58906 2.08510 -33.96047 926.84583
|
|
5160.0000 -35.94651 -34.09953 1.84697 2.03480 -34.27983 838.89675
|
|
5165.0000 -35.42089 -33.79825 1.62264 2.01539 -34.40307 793.90308
|
|
5170.0000 -36.53008 -34.92034 1.60974 1.98310 -34.60808 776.69114
|
|
5175.0000 -36.42947 -35.17749 1.25199 1.89249 -35.18344 643.47077
|
|
5180.0000 -36.87729 -34.84379 2.03350 1.90987 -35.07308 708.97780
|
|
5185.0000 -35.95266 -34.50094 1.45172 1.96690 -34.71098 778.23662
|
|
5190.0000 -36.76487 -35.18512 1.57976 1.98080 -34.62271 745.41734
|
|
5195.0000 -36.77443 -35.49728 1.27715 1.86647 -35.34862 643.07155
|
|
5200.0000 -36.20415 -34.38294 1.82121 1.91056 -35.06871 686.47843
|
|
5205.0000 -36.55930 -34.56562 1.99369 1.98078 -34.62280 794.94643
|
|
5210.0000 -36.60265 -35.02395 1.57870 1.93934 -34.88598 741.42658
|
|
5215.0000 -36.23306 -34.81460 1.41845 1.98605 -34.58934 790.42657
|
|
5220.0000 -36.01866 -34.58824 1.43042 1.97457 -34.66223 794.75068
|
|
5225.0000 -36.47393 -35.12596 1.34797 1.91534 -35.03834 721.14870
|
|
5230.0000 -36.40372 -35.11806 1.28566 1.91650 -35.03098 691.18595
|
|
5235.0000 -36.88279 -35.14280 1.73999 1.97080 -34.68618 856.60582
|
|
5240.0000 -36.25047 -34.75037 1.50010 1.93745 -34.89797 774.46850
|
|
5245.0000 -35.88002 -34.09421 1.78581 2.01346 -34.41533 828.88081
|
|
5250.0000 -36.03776 -34.06597 1.97179 2.07978 -33.99423 878.79006
|
|
MELTING PROCESS: loop number 22 T-loop= 879.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 879.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.46257 -2.88949 -2.95705
|
|
force_rgl> df(natom) 0.27378 2.20501 -1.66491
|
|
5255.0000 -35.41276 -33.99791 1.41485 2.03762 -34.26190 752.59709
|
|
5260.0000 -35.64942 -33.83659 1.81283 2.09600 -33.89123 876.66823
|
|
5265.0000 -35.93633 -34.17599 1.76034 2.06490 -34.08872 904.78766
|
|
5270.0000 -36.56054 -34.23906 2.32148 2.00351 -34.47852 890.75590
|
|
5275.0000 -34.78306 -32.97387 1.80918 2.13189 -33.66333 935.71292
|
|
5280.0000 -35.42698 -33.62670 1.80029 2.18220 -33.34389 975.86483
|
|
5285.0000 -35.50049 -33.13691 2.36358 2.15359 -33.52556 977.76622
|
|
5290.0000 -35.01809 -33.42578 1.59232 2.15334 -33.52711 1022.65312
|
|
5295.0000 -35.35291 -33.52319 1.82972 2.14454 -33.58301 909.51673
|
|
5300.0000 -35.78549 -33.40627 2.37922 2.17281 -33.40353 861.82812
|
|
5305.0000 -36.53942 -34.89201 1.64741 2.04136 -34.23820 836.05570
|
|
5310.0000 -35.94632 -34.60595 1.34038 1.96381 -34.73060 766.87392
|
|
5315.0000 -35.33192 -33.24551 2.08642 2.08007 -33.99235 892.51966
|
|
5320.0000 -35.73650 -33.14633 2.59017 2.20934 -33.17153 1070.37894
|
|
5325.0000 -34.66877 -32.58617 2.08260 2.22644 -33.06296 949.80942
|
|
5330.0000 -36.35044 -32.85454 3.49590 2.24766 -32.92828 1129.83688
|
|
5335.0000 -35.45462 -33.80765 1.64697 2.19978 -33.23228 1014.28689
|
|
5340.0000 -35.33299 -33.75185 1.58114 2.17559 -33.38587 973.71430
|
|
5345.0000 -35.90372 -33.94204 1.96168 2.11699 -33.75796 893.78735
|
|
5350.0000 -35.89838 -33.53165 2.36673 2.10436 -33.83813 969.44456
|
|
5355.0000 -35.01378 -33.60478 1.40900 2.25685 -32.86992 1136.62033
|
|
5360.0000 -35.26716 -33.81612 1.45104 2.15777 -33.49899 987.60939
|
|
5365.0000 -36.08898 -34.09552 1.99347 2.07092 -34.05049 862.37900
|
|
5370.0000 -36.26074 -34.02868 2.23206 2.07460 -34.02713 871.60990
|
|
5375.0000 -35.45661 -33.46519 1.99142 2.10100 -33.85947 895.15650
|
|
5380.0000 -35.89552 -34.05109 1.84443 2.08362 -33.96984 759.61551
|
|
5385.0000 -35.74814 -33.76205 1.98610 2.11939 -33.74270 919.12129
|
|
5390.0000 -36.11742 -34.35944 1.75798 2.08182 -33.98130 879.79099
|
|
5395.0000 -35.74150 -33.78507 1.95643 2.08409 -33.96685 903.22104
|
|
5400.0000 -36.62036 -34.18545 2.43491 2.08382 -33.96859 881.17887
|
|
5405.0000 -36.18372 -34.83286 1.35086 2.01848 -34.38345 850.94328
|
|
5410.0000 -36.23275 -34.67813 1.55463 1.92173 -34.99780 715.78574
|
|
5415.0000 -36.18142 -33.83348 2.34794 2.00156 -34.49088 729.48910
|
|
5420.0000 -35.59775 -33.49145 2.10630 2.12993 -33.67578 918.43475
|
|
5425.0000 -35.73560 -34.29953 1.43607 2.07346 -34.03435 837.11033
|
|
5430.0000 -36.60425 -34.74004 1.86421 2.00884 -34.44463 794.59107
|
|
5435.0000 -36.59179 -35.18326 1.40853 1.96443 -34.72668 743.87594
|
|
5440.0000 -35.63614 -34.42022 1.21592 1.94611 -34.84299 739.15981
|
|
5445.0000 -35.51603 -33.42727 2.08876 2.08933 -33.93360 923.65744
|
|
5450.0000 -36.39023 -34.87892 1.51131 2.00846 -34.44710 836.77071
|
|
5455.0000 -36.12334 -34.77484 1.34850 1.92090 -35.00302 758.21984
|
|
5460.0000 -36.54440 -35.23607 1.30834 1.91778 -35.02286 711.09669
|
|
5465.0000 -36.48403 -34.50514 1.97889 1.91345 -35.05037 728.15857
|
|
5470.0000 -36.37284 -34.03250 2.34035 2.08817 -33.94095 881.51125
|
|
5475.0000 -36.11010 -34.08538 2.02472 2.05424 -34.15638 840.87837
|
|
5480.0000 -36.05800 -34.58620 1.47181 2.04749 -34.19924 855.64233
|
|
5485.0000 -36.63294 -34.96765 1.66529 2.00147 -34.49145 761.03230
|
|
5490.0000 -36.07577 -34.08143 1.99435 2.00687 -34.45714 839.45750
|
|
5495.0000 -36.24402 -34.54310 1.70092 1.99579 -34.52755 784.73228
|
|
5500.0000 -36.05635 -34.29466 1.76169 1.99007 -34.56381 798.73987
|
|
MELTING PROCESS: loop number 23 T-loop= 904.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 904.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.25456 -2.72062 -0.26522
|
|
force_rgl> df(natom) 0.38805 0.04941 -1.54340
|
|
5505.0000 -35.75680 -34.08712 1.66968 2.05552 -34.14824 805.00209
|
|
5510.0000 -36.33345 -34.90347 1.42998 1.98988 -34.56508 757.38843
|
|
5515.0000 -36.23370 -34.21847 2.01524 1.98698 -34.58343 767.31636
|
|
5520.0000 -36.22110 -34.43841 1.78269 2.01769 -34.38848 801.55102
|
|
5525.0000 -36.49684 -34.88282 1.61401 2.04948 -34.18659 884.19643
|
|
5530.0000 -36.21984 -34.43533 1.78451 2.03907 -34.25269 882.15700
|
|
5535.0000 -36.06404 -34.02489 2.03915 2.11569 -33.76621 1047.13929
|
|
5540.0000 -35.69539 -33.38206 2.31332 2.12170 -33.72803 958.27198
|
|
5545.0000 -35.85444 -33.07149 2.78295 2.15836 -33.49526 994.14984
|
|
5550.0000 -36.23690 -33.67866 2.55824 2.16478 -33.45452 933.09925
|
|
5555.0000 -34.62077 -32.92038 1.70039 2.21844 -33.11381 1055.52339
|
|
5560.0000 -34.99068 -32.97967 2.01101 2.22695 -33.05974 1036.93890
|
|
5565.0000 -36.31535 -34.54001 1.77534 2.08336 -33.97149 860.00675
|
|
5570.0000 -36.01173 -34.09264 1.91910 2.01668 -34.39489 828.68464
|
|
5575.0000 -36.39482 -34.86942 1.52540 1.99376 -34.54039 780.97836
|
|
5580.0000 -36.28120 -34.89407 1.38714 1.96181 -34.74329 718.36667
|
|
5585.0000 -35.98120 -34.67487 1.30633 1.97164 -34.68086 765.34665
|
|
5590.0000 -36.18148 -34.80555 1.37592 1.94905 -34.82431 736.87935
|
|
5595.0000 -36.26443 -34.09973 2.16470 1.99386 -34.53980 824.23430
|
|
5600.0000 -35.87228 -33.75229 2.11999 2.06377 -34.09585 994.14059
|
|
5605.0000 -35.93087 -34.38091 1.54996 1.98307 -34.60829 802.94212
|
|
5610.0000 -34.99262 -32.89364 2.09898 2.11687 -33.75868 863.48331
|
|
5615.0000 -35.56812 -32.96303 2.60509 2.28785 -32.67307 1038.51464
|
|
5620.0000 -35.32335 -33.27203 2.05131 2.23323 -33.01990 1021.37765
|
|
5625.0000 -35.97506 -33.91076 2.06430 2.13097 -33.66920 987.35406
|
|
5630.0000 -35.74796 -33.96114 1.78682 2.08989 -33.93004 918.44760
|
|
5635.0000 -35.15673 -33.81234 1.34439 2.07561 -34.02071 770.64283
|
|
5640.0000 -35.25583 -33.33988 1.91595 2.18110 -33.35089 903.73783
|
|
5645.0000 -34.67180 -33.10787 1.56392 2.21466 -33.13776 930.32886
|
|
5650.0000 -35.18577 -32.74359 2.44218 2.29865 -32.60448 1126.88603
|
|
5655.0000 -34.70966 -33.09116 1.61850 2.22308 -33.08431 989.48011
|
|
5660.0000 -35.57663 -33.00333 2.57330 2.28644 -32.68203 1061.72504
|
|
5665.0000 -36.01809 -33.57807 2.44002 2.13779 -33.62585 971.48819
|
|
5670.0000 -35.05694 -32.82429 2.23265 2.28339 -32.70140 1082.62894
|
|
5675.0000 -34.97570 -33.29405 1.68165 2.17347 -33.39932 983.35712
|
|
5680.0000 -35.58450 -33.60130 1.98321 2.16843 -33.43135 984.60489
|
|
5685.0000 -35.50952 -33.01802 2.49151 2.19141 -33.28544 945.72002
|
|
5690.0000 -35.50266 -33.72552 1.77714 2.15896 -33.49144 964.17043
|
|
5695.0000 -35.84526 -33.15713 2.68813 2.19255 -33.27818 1034.85232
|
|
5700.0000 -35.32155 -33.49301 1.82854 2.14936 -33.55241 1003.51313
|
|
5705.0000 -35.40694 -33.69472 1.71223 2.14275 -33.59436 838.14932
|
|
5710.0000 -34.94474 -32.95910 1.98564 2.22417 -33.07738 1067.48132
|
|
5715.0000 -34.69232 -31.81903 2.87329 2.35231 -32.26379 1089.55188
|
|
5720.0000 -34.94591 -33.08249 1.86342 2.25861 -32.85874 1066.33697
|
|
5725.0000 -35.16011 -33.00586 2.15425 2.17893 -33.36467 924.30205
|
|
5730.0000 -35.64247 -34.12019 1.52228 2.13384 -33.65094 931.59264
|
|
5735.0000 -35.79593 -33.97221 1.82372 2.11976 -33.74037 798.33359
|
|
5740.0000 -35.07889 -33.82130 1.25759 2.10857 -33.81140 896.90188
|
|
5745.0000 -35.41663 -33.14444 2.27219 2.19404 -33.26873 994.95264
|
|
5750.0000 -35.25947 -32.38718 2.87229 2.26839 -32.79665 1030.41232
|
|
MELTING PROCESS: loop number 24 T-loop= 929.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 929.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.58646 -1.46600 -0.40471
|
|
force_rgl> df(natom) 1.40143 0.10253 0.98679
|
|
5755.0000 -35.54280 -34.11600 1.42681 2.10047 -33.86283 949.72565
|
|
5760.0000 -35.02683 -33.29311 1.73372 2.23814 -32.98869 1015.74173
|
|
5765.0000 -34.44684 -32.09063 2.35621 2.27695 -32.74228 1068.71400
|
|
5770.0000 -34.76677 -32.54599 2.22077 2.32312 -32.44909 1075.59900
|
|
5775.0000 -36.17716 -34.74473 1.43242 2.19146 -33.28510 992.20507
|
|
5780.0000 -36.03064 -34.52254 1.50811 2.00047 -34.49779 787.39422
|
|
5785.0000 -36.09421 -34.45035 1.64386 1.97976 -34.62930 790.61158
|
|
5790.0000 -35.28180 -33.16207 2.11972 2.08626 -33.95308 882.59823
|
|
5795.0000 -34.63772 -31.82009 2.81763 2.31344 -32.51056 1176.27285
|
|
5800.0000 -34.80384 -31.91364 2.89020 2.42537 -31.79986 1204.62749
|
|
5805.0000 -34.87068 -33.08563 1.78505 2.32982 -32.40655 1148.10119
|
|
5810.0000 -35.47991 -34.00193 1.47798 2.17522 -33.38820 1047.15241
|
|
5815.0000 -34.98369 -33.47296 1.51073 2.13698 -33.63100 1012.39053
|
|
5820.0000 -35.65063 -33.62589 2.02474 2.16568 -33.44881 992.12176
|
|
5825.0000 -35.94496 -34.25823 1.68674 2.09997 -33.86601 919.10932
|
|
5830.0000 -36.04716 -34.06720 1.97997 2.04634 -34.20656 863.04423
|
|
5835.0000 -35.82613 -34.81978 1.00635 2.00707 -34.45589 835.98080
|
|
5840.0000 -35.70513 -34.41802 1.28711 1.97578 -34.65456 753.08635
|
|
5845.0000 -36.41003 -34.49735 1.91268 1.97270 -34.67414 759.61396
|
|
5850.0000 -36.07212 -34.27346 1.79866 1.98916 -34.56961 814.74389
|
|
5855.0000 -34.64824 -33.12643 1.52181 2.09033 -33.92724 915.19595
|
|
5860.0000 -35.83620 -33.27426 2.56194 2.17793 -33.37103 935.28315
|
|
5865.0000 -36.10967 -34.01987 2.08980 2.09009 -33.92877 881.92906
|
|
5870.0000 -35.03030 -33.20405 1.82625 2.14147 -33.60252 923.04313
|
|
5875.0000 -35.25642 -33.33177 1.92465 2.19919 -33.23598 1078.52620
|
|
5880.0000 -35.97300 -33.89431 2.07869 2.15803 -33.49735 1004.81844
|
|
5885.0000 -35.54196 -33.71904 1.82293 2.11825 -33.74996 903.62611
|
|
5890.0000 -35.16968 -33.75882 1.41085 2.11520 -33.76933 864.99826
|
|
5895.0000 -35.25349 -34.00095 1.25254 2.14987 -33.54921 908.07149
|
|
5900.0000 -35.81054 -33.76045 2.05009 2.12075 -33.73407 856.76645
|
|
5905.0000 -35.98418 -34.39492 1.58925 2.03979 -34.24812 850.24367
|
|
5910.0000 -36.02684 -34.44452 1.58232 2.01480 -34.40683 796.62614
|
|
5915.0000 -35.96614 -34.58092 1.38522 2.06007 -34.11937 889.44669
|
|
5920.0000 -36.14964 -34.61105 1.53859 2.05296 -34.16450 882.93126
|
|
5925.0000 -36.09360 -34.46004 1.63356 1.99132 -34.55591 827.92513
|
|
5930.0000 -36.39897 -34.55181 1.84715 1.99466 -34.53473 820.94406
|
|
5935.0000 -36.64443 -34.36071 2.28373 2.01598 -34.39934 850.69496
|
|
5940.0000 -36.91917 -34.98487 1.93430 1.90055 -35.13225 688.80058
|
|
5945.0000 -36.35359 -34.51362 1.83997 1.96080 -34.74967 751.81362
|
|
5950.0000 -36.04015 -34.52801 1.51213 2.00201 -34.48804 809.78975
|
|
5955.0000 -35.91828 -34.41206 1.50622 1.99726 -34.51821 793.41012
|
|
5960.0000 -35.60016 -33.81531 1.78485 2.05778 -34.13393 847.60581
|
|
5965.0000 -35.59863 -34.30088 1.29775 2.09135 -33.92078 952.31833
|
|
5970.0000 -36.04567 -34.49992 1.54575 2.04214 -34.23324 836.73719
|
|
5975.0000 -35.31735 -33.60312 1.71423 2.07968 -33.99487 911.66710
|
|
5980.0000 -35.61960 -32.84703 2.77258 2.17437 -33.39364 1060.73244
|
|
5985.0000 -35.71973 -34.28986 1.42987 2.08078 -33.98784 876.20680
|
|
5990.0000 -35.65784 -33.67888 1.97896 2.06207 -34.10669 856.81291
|
|
5995.0000 -35.36731 -33.41180 1.95551 2.17408 -33.39545 1055.21108
|
|
6000.0000 -35.56206 -33.91081 1.65125 2.12161 -33.72861 850.41208
|
|
MELTING PROCESS: loop number 25 T-loop= 954.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 954.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.08616 0.13772 -0.39107
|
|
force_rgl> df(natom) -6.83164 2.48702 -2.12411
|
|
6005.0000 -35.04390 -32.65901 2.38489 2.27964 -32.72518 1108.25362
|
|
6010.0000 -35.84203 -33.65985 2.18218 2.19284 -33.27634 1025.33420
|
|
6015.0000 -36.28976 -34.37861 1.91115 2.07292 -34.03777 892.60597
|
|
6020.0000 -36.61656 -35.00671 1.60984 1.95816 -34.76646 817.84425
|
|
6025.0000 -36.48052 -34.53936 1.94116 1.95212 -34.80484 750.07164
|
|
6030.0000 -36.30444 -33.99217 2.31226 1.97959 -34.63041 796.43073
|
|
6035.0000 -36.25193 -34.33230 1.91964 2.06102 -34.11336 965.58356
|
|
6040.0000 -35.95715 -34.51594 1.44122 1.99615 -34.52527 795.57496
|
|
6045.0000 -36.75401 -34.61575 2.13826 1.96429 -34.72756 791.74166
|
|
6050.0000 -36.37095 -34.95486 1.41609 1.93664 -34.90309 753.80089
|
|
6055.0000 -36.15263 -34.48873 1.66390 2.03846 -34.25657 861.50019
|
|
6060.0000 -36.07006 -34.03355 2.03650 1.99639 -34.52371 796.63243
|
|
6065.0000 -36.51168 -34.44631 2.06537 1.99479 -34.53388 786.52898
|
|
6070.0000 -35.46698 -33.70528 1.76170 2.12662 -33.69683 961.43187
|
|
6075.0000 -35.88936 -33.70772 2.18164 2.12519 -33.70586 897.49207
|
|
6080.0000 -36.10732 -34.68560 1.42172 2.00867 -34.44577 753.25430
|
|
6085.0000 -36.40788 -34.18196 2.22592 2.00025 -34.49918 847.27431
|
|
6090.0000 -35.00936 -32.85834 2.15102 2.19407 -33.26853 1122.42283
|
|
6095.0000 -35.78535 -34.24138 1.54397 2.14960 -33.55090 964.37091
|
|
6100.0000 -35.19113 -33.36919 1.82194 2.12250 -33.72298 1020.74423
|
|
6105.0000 -35.95916 -34.22765 1.73152 2.08365 -33.96966 887.81040
|
|
6110.0000 -35.32214 -34.06859 1.25356 2.05321 -34.16296 794.72247
|
|
6115.0000 -35.42158 -33.59011 1.83147 2.13388 -33.65072 862.96312
|
|
6120.0000 -35.97667 -34.24695 1.72972 2.16678 -33.44183 856.83228
|
|
6125.0000 -36.15540 -34.42933 1.72607 1.97382 -34.66699 768.88623
|
|
6130.0000 -34.53686 -32.12333 2.41353 2.15458 -33.51929 881.59480
|
|
6135.0000 -35.01573 -32.46722 2.54851 2.31804 -32.48139 1131.51994
|
|
6140.0000 -34.20287 -32.03368 2.16919 2.37861 -32.09678 1127.94661
|
|
6145.0000 -34.55074 -32.05542 2.49532 2.37555 -32.11623 1246.39622
|
|
6150.0000 -34.67084 -33.20018 1.47065 2.30834 -32.54296 1094.68437
|
|
6155.0000 -35.85434 -34.23300 1.62133 2.13457 -33.64635 945.32560
|
|
6160.0000 -36.93492 -35.37063 1.56430 1.97745 -34.64397 822.29177
|
|
6165.0000 -35.75267 -33.06686 2.68580 1.94942 -34.82196 738.54774
|
|
6170.0000 -34.99313 -32.91631 2.07682 2.23958 -32.97956 1013.26472
|
|
6175.0000 -35.32342 -33.88661 1.43682 2.18545 -33.32327 911.09964
|
|
6180.0000 -35.99594 -34.06238 1.93356 2.13505 -33.64327 966.43918
|
|
6185.0000 -35.91398 -34.44155 1.47243 2.11477 -33.77205 875.59745
|
|
6190.0000 -35.06444 -32.85378 2.21067 2.13415 -33.64896 967.84353
|
|
6195.0000 -36.21868 -33.68200 2.53667 2.16282 -33.46694 996.04494
|
|
6200.0000 -35.65685 -33.99355 1.66330 2.15025 -33.54676 1006.10879
|
|
6205.0000 -35.44022 -33.84369 1.59653 2.09815 -33.87761 868.18566
|
|
6210.0000 -35.01130 -33.06138 1.94992 2.19540 -33.26008 938.46047
|
|
6215.0000 -35.20557 -33.82713 1.37844 2.22465 -33.07437 1049.91486
|
|
6220.0000 -35.04006 -33.03467 2.00539 2.21099 -33.16107 965.02175
|
|
6225.0000 -36.28361 -34.50537 1.77824 2.18622 -33.31838 1059.13249
|
|
6230.0000 -35.92918 -33.73696 2.19222 2.03431 -34.28293 883.00166
|
|
6235.0000 -35.85895 -33.57824 2.28071 2.11896 -33.74544 922.74767
|
|
6240.0000 -35.90728 -33.26362 2.64366 2.17816 -33.36956 1052.20511
|
|
6245.0000 -35.19507 -33.37781 1.81726 2.16484 -33.45413 1037.90972
|
|
6250.0000 -35.35203 -33.24591 2.10611 2.16378 -33.46084 946.85431
|
|
MELTING PROCESS: loop number 26 T-loop= 979.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 979.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.85525 -0.37027 -0.26738
|
|
force_rgl> df(natom) -2.35276 -1.46228 -2.04313
|
|
6255.0000 -36.00993 -33.86898 2.14094 2.11831 -33.74958 1000.99058
|
|
6260.0000 -35.54417 -33.94815 1.59602 2.08613 -33.95391 924.25250
|
|
6265.0000 -35.29169 -33.47027 1.82142 2.14452 -33.58313 982.83861
|
|
6270.0000 -35.18619 -33.71659 1.46960 2.07575 -34.01980 890.38184
|
|
6275.0000 -36.11550 -34.18650 1.92901 2.11701 -33.75780 926.67407
|
|
6280.0000 -36.41919 -34.27257 2.14662 2.04134 -34.23832 867.99677
|
|
6285.0000 -35.64414 -33.18241 2.46173 2.11274 -33.78491 939.89356
|
|
6290.0000 -35.34129 -33.47807 1.86322 2.14687 -33.56825 1006.97715
|
|
6295.0000 -35.37420 -33.39952 1.97468 2.06495 -34.08836 856.28924
|
|
6300.0000 -36.27909 -34.39142 1.88767 2.05596 -34.14548 876.38898
|
|
6305.0000 -35.68214 -33.85425 1.82789 2.10334 -33.84463 922.96542
|
|
6310.0000 -35.53900 -33.73049 1.80851 2.11866 -33.74732 887.11987
|
|
6315.0000 -35.24148 -33.87387 1.36762 2.08042 -33.99016 931.55627
|
|
6320.0000 -36.01776 -33.62702 2.39074 2.12928 -33.67992 974.55213
|
|
6325.0000 -35.47128 -33.32537 2.14591 2.13141 -33.66639 975.65066
|
|
6330.0000 -35.13480 -32.84894 2.28587 2.28467 -32.69326 1125.38975
|
|
6335.0000 -35.39045 -32.83850 2.55195 2.24702 -32.93231 1016.63616
|
|
6340.0000 -35.01105 -32.91154 2.09951 2.20310 -33.21117 897.00931
|
|
6345.0000 -35.63198 -33.20211 2.42987 2.27342 -32.76467 1067.86275
|
|
6350.0000 -35.62807 -33.29189 2.33617 2.21691 -33.12347 993.34865
|
|
6355.0000 -35.95598 -34.57538 1.38061 2.03839 -34.25706 755.44501
|
|
6360.0000 -36.07904 -34.15984 1.91921 2.03730 -34.26392 866.22523
|
|
6365.0000 -35.35080 -33.09290 2.25790 2.15252 -33.53237 1019.03358
|
|
6370.0000 -34.89648 -32.21480 2.68167 2.22410 -33.07786 1110.39204
|
|
6375.0000 -35.16925 -32.83952 2.32973 2.26566 -32.81398 1121.99628
|
|
6380.0000 -36.28368 -34.68967 1.59401 2.06658 -34.07806 861.01526
|
|
6385.0000 -36.07656 -34.29698 1.77958 1.93467 -34.91561 710.82283
|
|
6390.0000 -35.93470 -33.50756 2.42714 2.05307 -34.16379 848.32564
|
|
6395.0000 -36.12111 -34.05828 2.06284 2.08915 -33.93471 923.64664
|
|
6400.0000 -35.97492 -33.98937 1.98555 2.10268 -33.84881 900.66462
|
|
6405.0000 -36.12228 -34.17282 1.94946 2.00620 -34.46140 773.70046
|
|
6410.0000 -34.92507 -32.34408 2.58098 2.18136 -33.34922 1023.12286
|
|
6415.0000 -34.95282 -32.64239 2.31042 2.34535 -32.30793 1186.89118
|
|
6420.0000 -36.33876 -33.89561 2.44315 2.19935 -33.23500 1001.45123
|
|
6425.0000 -36.13300 -34.27080 1.86221 2.02792 -34.32353 836.39856
|
|
6430.0000 -35.45490 -33.60621 1.84869 2.12777 -33.68951 898.63171
|
|
6435.0000 -36.00050 -34.65689 1.34361 2.00298 -34.48186 777.41091
|
|
6440.0000 -35.80605 -34.11664 1.68942 2.02773 -34.32470 849.19098
|
|
6445.0000 -36.57456 -35.00320 1.57135 1.96479 -34.72439 735.30747
|
|
6450.0000 -36.13046 -34.49186 1.63860 1.97458 -34.66217 796.09994
|
|
6455.0000 -35.85329 -33.89012 1.96317 2.03570 -34.27409 845.07631
|
|
6460.0000 -35.11358 -33.23601 1.87757 2.11477 -33.77203 963.49842
|
|
6465.0000 -34.96808 -33.37152 1.59656 2.22070 -33.09942 1101.39280
|
|
6470.0000 -34.97206 -32.29746 2.67459 2.19333 -33.27324 1018.84824
|
|
6475.0000 -35.60269 -33.76534 1.83735 2.17650 -33.38011 970.83237
|
|
6480.0000 -35.63620 -33.35789 2.27831 2.15497 -33.51681 967.11589
|
|
6485.0000 -35.48833 -32.87435 2.61398 2.20786 -33.18097 1032.89041
|
|
6490.0000 -34.91404 -32.74380 2.17024 2.25568 -32.87733 931.09681
|
|
6495.0000 -36.09475 -34.08238 2.01237 2.18216 -33.34412 1024.79406
|
|
6500.0000 -36.20615 -34.16192 2.04424 2.14731 -33.56542 995.69337
|
|
MELTING PROCESS: loop number 27 T-loop= 1004.0000000000000
|
|
main_MD> interactions number 27 at Temperature= 1004.0000000000000
|
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.08799 1.13980 -0.90895
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|
force_rgl> df(natom) 0.92120 1.53481 2.02872
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|
6505.0000 -35.11454 -33.20825 1.90629 2.11054 -33.79888 823.21166
|
|
6510.0000 -35.28020 -33.04403 2.23616 2.21583 -33.13037 949.70805
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|
6515.0000 -34.90712 -32.62883 2.27830 2.20770 -33.18200 1047.98297
|
|
6520.0000 -35.02045 -33.22694 1.79351 2.20350 -33.20862 1082.57924
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|
6525.0000 -34.52194 -32.92338 1.59856 2.23596 -33.00255 1006.49414
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|
6530.0000 -35.40013 -33.81132 1.58882 2.14979 -33.54968 953.90148
|
|
6535.0000 -35.79012 -33.91803 1.87210 2.22152 -33.09423 984.23088
|
|
6540.0000 -35.31793 -33.68221 1.63572 2.13397 -33.65014 818.22148
|
|
6545.0000 -35.71087 -32.87054 2.84033 2.25668 -32.87098 1059.90120
|
|
6550.0000 -35.34699 -33.45031 1.89668 2.22454 -33.07505 1050.49748
|
|
6555.0000 -34.73928 -32.60449 2.13479 2.18423 -33.33103 1049.96914
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|
6560.0000 -35.40361 -33.43717 1.96644 2.25647 -32.87233 1103.02548
|
|
6565.0000 -34.53644 -32.25699 2.27944 2.25759 -32.86517 1104.32994
|
|
6570.0000 -34.13066 -31.69129 2.43937 2.36688 -32.17127 1194.29655
|
|
6575.0000 -34.16158 -31.78356 2.37802 2.50959 -31.26509 1376.08466
|
|
6580.0000 -35.44204 -33.19563 2.24640 2.22885 -33.04768 919.09542
|
|
6585.0000 -35.34217 -32.78516 2.55700 2.30082 -32.59068 1134.36576
|
|
6590.0000 -34.86372 -33.34760 1.51611 2.25338 -32.89194 975.77271
|
|
6595.0000 -35.31831 -33.80566 1.51264 2.15281 -33.53049 939.77492
|
|
6600.0000 -35.62830 -33.51743 2.11087 2.11402 -33.77684 892.01214
|
|
6605.0000 -35.93025 -34.31886 1.61139 2.12616 -33.69975 928.25237
|
|
6610.0000 -35.56563 -33.73550 1.83014 2.07692 -34.01237 930.22081
|
|
6615.0000 -34.94923 -33.11289 1.83634 2.14485 -33.58105 965.75418
|
|
6620.0000 -34.38938 -32.16565 2.22374 2.33376 -32.38154 1079.48155
|
|
6625.0000 -35.57167 -33.18776 2.38391 2.33859 -32.35091 1124.42137
|
|
6630.0000 -36.46208 -33.82735 2.63473 2.13908 -33.61771 1013.04036
|
|
6635.0000 -36.37194 -34.41228 1.95966 2.17227 -33.40696 1013.12082
|
|
6640.0000 -35.86212 -34.05148 1.81064 1.97521 -34.65823 786.34706
|
|
6645.0000 -34.85622 -32.50019 2.35603 2.20032 -33.22885 986.43337
|
|
6650.0000 -34.72296 -32.30406 2.41889 2.34499 -32.31025 1271.81894
|
|
6655.0000 -35.43400 -32.84433 2.58967 2.24859 -32.92234 1019.97689
|
|
6660.0000 -34.53422 -32.26560 2.26862 2.29654 -32.61790 1127.12934
|
|
6665.0000 -34.45708 -32.37679 2.08029 2.28676 -32.67998 1155.92451
|
|
6670.0000 -35.58049 -33.45826 2.12223 2.24635 -32.93658 1092.68491
|
|
6675.0000 -36.12576 -34.10200 2.02377 2.14047 -33.60888 999.67591
|
|
6680.0000 -35.28899 -33.14458 2.14440 2.04447 -34.21843 852.00344
|
|
6685.0000 -35.96466 -33.92954 2.03511 2.18016 -33.35685 1059.02652
|
|
6690.0000 -35.62245 -33.23182 2.39063 2.16186 -33.47306 1013.04622
|
|
6695.0000 -34.99208 -32.47973 2.51235 2.27670 -32.74388 1149.71269
|
|
6700.0000 -35.74757 -32.66076 3.08682 2.33198 -32.39287 1171.54532
|
|
6705.0000 -34.75480 -31.66678 3.08801 2.33474 -32.37531 1134.33179
|
|
6710.0000 -34.08610 -31.57214 2.51396 2.46785 -31.53010 1150.07955
|
|
6715.0000 -33.80276 -32.09627 1.70649 2.42907 -31.77634 1171.23145
|
|
6720.0000 -35.68559 -32.98943 2.69616 2.27536 -32.75234 1023.36940
|
|
6725.0000 -36.02009 -33.63023 2.38986 2.21210 -33.15404 1048.62045
|
|
6730.0000 -34.86977 -32.34732 2.52245 2.20594 -33.19316 1019.10471
|
|
6735.0000 -35.21351 -33.51451 1.69900 2.20503 -33.19892 1074.03650
|
|
6740.0000 -35.54105 -33.14050 2.40054 2.15419 -33.52175 929.62033
|
|
6745.0000 -35.92358 -33.83921 2.08437 2.14450 -33.58325 999.33883
|
|
6750.0000 -35.48828 -33.29797 2.19032 2.16900 -33.42772 1057.24767
|
|
MELTING PROCESS: loop number 28 T-loop= 1029.0000000000000
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|
main_MD> interactions number 28 at Temperature= 1029.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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|
force_rgl> df(1) 0.69000 -0.79377 2.18560
|
|
force_rgl> df(natom) 4.75186 -0.25088 -2.15664
|
|
6755.0000 -35.20349 -33.25577 1.94772 2.19231 -33.27972 990.44783
|
|
6760.0000 -35.49448 -33.04243 2.45204 2.22046 -33.10098 1023.84985
|
|
6765.0000 -35.64064 -33.70605 1.93459 2.22530 -33.07020 1059.78678
|
|
6770.0000 -35.54685 -33.06762 2.47922 2.16512 -33.45235 1005.56106
|
|
6775.0000 -36.02093 -33.60795 2.41298 2.15531 -33.51463 1018.72993
|
|
6780.0000 -35.53270 -33.66114 1.87156 2.13168 -33.66470 925.16563
|
|
6785.0000 -35.44317 -33.10737 2.33581 2.19852 -33.24026 1030.97123
|
|
6790.0000 -35.42688 -32.44021 2.98666 2.26296 -32.83108 1076.00628
|
|
6795.0000 -35.53857 -33.47995 2.05862 2.18373 -33.33416 1016.28266
|
|
6800.0000 -35.65736 -33.78152 1.87584 2.15797 -33.49773 923.30958
|
|
6805.0000 -35.80181 -34.41778 1.38404 2.04387 -34.22220 896.39898
|
|
6810.0000 -36.41971 -34.19730 2.22240 2.05391 -34.15847 867.19783
|
|
6815.0000 -35.19246 -34.02052 1.17194 2.10551 -33.83087 794.67065
|
|
6820.0000 -35.74287 -33.74682 1.99605 2.07414 -34.03003 928.82063
|
|
6825.0000 -35.30704 -33.52716 1.77988 2.15659 -33.50648 997.44542
|
|
6830.0000 -35.18787 -33.17298 2.01489 2.21727 -33.12122 993.05969
|
|
6835.0000 -35.11254 -33.09819 2.01436 2.22819 -33.05190 1090.53061
|
|
6840.0000 -35.48879 -33.66837 1.82042 2.11443 -33.77421 1001.22478
|
|
6845.0000 -36.03998 -33.66276 2.37722 2.21021 -33.16605 1025.55092
|
|
6850.0000 -34.71202 -32.91576 1.79625 2.25828 -32.86081 1111.06456
|
|
6855.0000 -35.83654 -32.97667 2.85988 2.28156 -32.71302 995.96231
|
|
6860.0000 -35.13013 -33.25632 1.87380 2.19322 -33.27394 954.36990
|
|
6865.0000 -34.49702 -32.84451 1.65251 2.25134 -32.90488 1022.63430
|
|
6870.0000 -35.33119 -32.92295 2.40824 2.20846 -33.17717 933.18325
|
|
6875.0000 -34.49845 -32.04178 2.45667 2.23818 -32.98843 1076.60766
|
|
6880.0000 -34.64130 -32.42662 2.21467 2.38221 -32.07393 1239.58953
|
|
6885.0000 -34.37369 -32.35981 2.01388 2.32106 -32.46219 1176.05106
|
|
6890.0000 -36.03051 -33.00492 3.02559 2.30370 -32.57240 1004.86204
|
|
6895.0000 -34.50688 -33.09923 1.40765 2.20028 -33.22906 1068.81350
|
|
6900.0000 -35.73358 -33.26306 2.47052 2.26917 -32.79166 1084.20970
|
|
6905.0000 -35.88712 -34.30274 1.58438 2.11176 -33.79115 995.08393
|
|
6910.0000 -35.20709 -32.55717 2.64992 2.17550 -33.38644 934.07563
|
|
6915.0000 -34.98056 -32.46687 2.51369 2.30621 -32.55649 1055.02080
|
|
6920.0000 -35.23255 -33.10863 2.12392 2.31644 -32.49155 1157.74538
|
|
6925.0000 -34.96646 -32.79548 2.17098 2.31305 -32.51302 1008.84277
|
|
6930.0000 -36.27740 -34.06843 2.20897 2.20141 -33.22191 1002.60149
|
|
6935.0000 -35.19505 -32.73744 2.45761 2.20736 -33.18417 995.62855
|
|
6940.0000 -36.49436 -34.13357 2.36080 2.20808 -33.17959 1046.82675
|
|
6945.0000 -35.97700 -34.02049 1.95651 2.11274 -33.78495 976.48718
|
|
6950.0000 -36.08383 -33.97374 2.11010 2.04152 -34.23716 861.53462
|
|
6955.0000 -36.03993 -34.27026 1.76967 2.05654 -34.14176 830.91521
|
|
6960.0000 -35.92516 -33.60200 2.32316 2.02435 -34.34620 816.36442
|
|
6965.0000 -35.42851 -34.13074 1.29777 2.12917 -33.68059 973.62786
|
|
6970.0000 -34.80440 -32.52463 2.27978 2.14953 -33.55132 933.35102
|
|
6975.0000 -35.33083 -33.76290 1.56794 2.18418 -33.33131 958.38810
|
|
6980.0000 -34.76619 -32.49665 2.26954 2.24009 -32.97629 960.36170
|
|
6985.0000 -35.67129 -34.14027 1.53102 2.13792 -33.62505 980.49806
|
|
6990.0000 -36.15446 -33.12453 3.02993 2.12039 -33.73633 1016.95339
|
|
6995.0000 -35.25099 -33.65768 1.59331 2.30076 -32.59106 1185.28854
|
|
7000.0000 -34.70733 -33.09521 1.61212 2.23422 -33.01361 957.96022
|
|
MELTING PROCESS: loop number 29 T-loop= 1054.0000000000000
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|
main_MD> interactions number 29 at Temperature= 1054.0000000000000
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|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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|
force_rgl> df(1) 0.77765 1.03539 -0.79562
|
|
force_rgl> df(natom) 1.93127 2.14447 0.10023
|
|
7005.0000 -34.96345 -32.93809 2.02536 2.18131 -33.34953 900.64464
|
|
7010.0000 -34.51279 -32.58934 1.92345 2.32378 -32.44493 1176.07206
|
|
7015.0000 -34.92552 -32.63130 2.29421 2.19423 -33.26748 1011.35386
|
|
7020.0000 -34.90646 -33.12687 1.77959 2.21226 -33.15302 1025.98989
|
|
7025.0000 -35.27543 -33.28530 1.99013 2.25150 -32.90386 991.82498
|
|
7030.0000 -35.87527 -33.57966 2.29560 2.17218 -33.40751 982.82769
|
|
7035.0000 -35.71221 -33.85144 1.86077 2.13367 -33.65206 999.67018
|
|
7040.0000 -35.81208 -33.87981 1.93227 2.07482 -34.02575 857.73089
|
|
7045.0000 -35.58784 -33.49297 2.09487 2.10503 -33.83388 935.37691
|
|
7050.0000 -34.15843 -31.68068 2.47774 2.27176 -32.77520 1071.44505
|
|
7055.0000 -33.71770 -31.25185 2.46585 2.40961 -31.89991 1207.78721
|
|
7060.0000 -34.92227 -32.81513 2.10715 2.33756 -32.35745 1182.30325
|
|
7065.0000 -35.59458 -33.73815 1.85643 2.13133 -33.66688 839.47130
|
|
7070.0000 -35.66531 -33.53997 2.12534 2.14713 -33.56659 928.23487
|
|
7075.0000 -35.99380 -34.29272 1.70108 2.09481 -33.89878 908.49335
|
|
7080.0000 -36.63147 -34.86059 1.77089 2.00609 -34.46209 848.57740
|
|
7085.0000 -35.93871 -32.73774 3.20096 2.10836 -33.81274 963.27699
|
|
7090.0000 -35.79974 -33.63229 2.16746 2.13800 -33.62454 927.24326
|
|
7095.0000 -35.29654 -33.40164 1.89489 2.25458 -32.88432 1125.09612
|
|
7100.0000 -35.43046 -33.06720 2.36325 2.20072 -33.22629 1084.91030
|
|
7105.0000 -35.52401 -33.60760 1.91641 2.17178 -33.41003 935.19831
|
|
7110.0000 -35.09277 -32.36954 2.72323 2.28667 -32.68056 1104.87729
|
|
7115.0000 -34.67399 -32.28917 2.38482 2.32907 -32.41132 1087.57592
|
|
7120.0000 -35.25692 -33.26611 1.99081 2.27035 -32.78419 1047.80821
|
|
7125.0000 -35.27325 -33.61011 1.66314 2.22079 -33.09885 965.02896
|
|
7130.0000 -35.31479 -33.01489 2.29990 2.16619 -33.44555 935.76668
|
|
7135.0000 -34.68932 -32.71678 1.97253 2.30799 -32.54516 1068.99862
|
|
7140.0000 -34.56097 -32.10024 2.46072 2.44426 -31.67993 1284.33076
|
|
7145.0000 -35.70410 -32.99513 2.70897 2.29546 -32.62474 1037.69630
|
|
7150.0000 -35.76263 -33.97756 1.78507 2.17654 -33.37982 1054.33669
|
|
7155.0000 -35.24251 -33.20614 2.03637 2.12735 -33.69214 1024.55094
|
|
7160.0000 -34.83391 -32.65494 2.17897 2.33991 -32.34248 1213.34211
|
|
7165.0000 -34.77584 -32.95943 1.81641 2.26902 -32.79263 1007.84740
|
|
7170.0000 -35.84817 -33.69939 2.14878 2.17904 -33.36397 1025.58807
|
|
7175.0000 -35.69632 -33.69384 2.00248 2.08964 -33.93160 857.72760
|
|
7180.0000 -35.80574 -34.20818 1.59755 2.07470 -34.02650 865.31630
|
|
7185.0000 -35.72652 -33.81655 1.90996 2.01629 -34.39734 828.35797
|
|
7190.0000 -35.12117 -33.19911 1.92206 2.17084 -33.41602 969.63964
|
|
7195.0000 -35.22549 -33.11617 2.10932 2.19173 -33.28339 1034.85882
|
|
7200.0000 -34.34852 -32.41588 1.93264 2.32617 -32.42972 1144.71361
|
|
7205.0000 -35.57268 -31.94023 3.63245 2.47004 -31.51624 1285.54765
|
|
7210.0000 -35.26389 -33.29745 1.96644 2.32647 -32.42785 1174.43977
|
|
7215.0000 -35.60118 -32.96730 2.63389 2.18037 -33.35553 1047.78431
|
|
7220.0000 -35.06078 -33.10326 1.95752 2.20194 -33.21855 986.68262
|
|
7225.0000 -35.64322 -33.70397 1.93925 2.19768 -33.24559 1013.54332
|
|
7230.0000 -36.10654 -34.51765 1.58889 2.05508 -34.15103 921.04892
|
|
7235.0000 -34.34463 -32.57976 1.76487 2.20111 -33.22383 1030.27324
|
|
7240.0000 -34.51942 -32.70635 1.81307 2.28855 -32.66861 1152.97337
|
|
7245.0000 -34.47351 -32.85002 1.62349 2.30770 -32.54701 1065.99650
|
|
7250.0000 -34.58836 -32.49990 2.08846 2.30990 -32.53305 1028.89214
|
|
MELTING PROCESS: loop number 30 T-loop= 1079.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1079.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.57405 1.74615 4.69402
|
|
force_rgl> df(natom) -1.06560 1.03471 -2.68845
|
|
7255.0000 -34.79087 -32.73480 2.05607 2.28841 -32.66950 1121.73690
|
|
7260.0000 -34.86310 -32.81982 2.04327 2.19662 -33.25234 983.38752
|
|
7265.0000 -35.42871 -33.13241 2.29630 2.32115 -32.46160 1116.20320
|
|
7270.0000 -34.37174 -31.94959 2.42215 2.25807 -32.86216 1104.95964
|
|
7275.0000 -34.22083 -32.50504 1.71579 2.35249 -32.26263 1235.82583
|
|
7280.0000 -35.26875 -33.12971 2.13904 2.32113 -32.46174 1110.57371
|
|
7285.0000 -35.20661 -33.23729 1.96932 2.20417 -33.20442 990.34409
|
|
7290.0000 -34.82969 -32.23289 2.59680 2.30751 -32.54822 1168.27387
|
|
7295.0000 -34.67398 -32.75110 1.92288 2.27705 -32.74166 1072.74635
|
|
7300.0000 -34.53547 -32.07360 2.46187 2.26917 -32.79166 1053.12365
|
|
7305.0000 -34.54727 -31.94276 2.60451 2.38943 -32.02808 1187.61003
|
|
7310.0000 -33.99927 -32.10178 1.89749 2.38774 -32.03880 1149.19219
|
|
7315.0000 -35.06262 -32.79076 2.27185 2.35385 -32.25398 1273.00604
|
|
7320.0000 -35.20781 -32.51040 2.69741 2.20909 -33.17318 1050.93006
|
|
7325.0000 -34.66610 -32.62108 2.04501 2.33765 -32.35686 1053.58178
|
|
7330.0000 -33.98265 -32.46804 1.51461 2.29786 -32.60949 1093.96672
|
|
7335.0000 -35.76883 -33.35268 2.41616 2.27901 -32.72916 1035.15014
|
|
7340.0000 -35.31813 -33.19263 2.12549 2.23172 -33.02947 1017.32562
|
|
7345.0000 -34.92263 -32.82796 2.09467 2.14843 -33.55833 975.61485
|
|
7350.0000 -34.53751 -32.81894 1.71857 2.29123 -32.65161 1042.32103
|
|
7355.0000 -34.73569 -33.05329 1.68240 2.29202 -32.64659 1039.67126
|
|
7360.0000 -35.05510 -32.30335 2.75175 2.19804 -33.24329 994.71082
|
|
7365.0000 -34.60956 -32.63440 1.97516 2.35061 -32.27453 1112.90337
|
|
7370.0000 -33.82035 -31.57475 2.24559 2.35427 -32.25130 1110.20399
|
|
7375.0000 -35.24006 -32.64734 2.59272 2.35489 -32.24735 1167.41527
|
|
7380.0000 -34.91561 -33.14998 1.76563 2.21878 -33.11163 1034.86682
|
|
7385.0000 -35.42552 -33.08858 2.33694 2.21866 -33.11236 1045.96074
|
|
7390.0000 -35.02729 -32.71930 2.30799 2.25710 -32.86834 1088.07408
|
|
7395.0000 -35.10925 -32.43330 2.67595 2.30253 -32.57984 1097.89105
|
|
7400.0000 -35.98025 -33.67882 2.30143 2.27421 -32.75968 1109.58302
|
|
7405.0000 -36.38528 -34.48642 1.89886 2.07371 -34.03275 897.05493
|
|
7410.0000 -35.55018 -33.44512 2.10506 2.10275 -33.84837 949.25138
|
|
7415.0000 -35.12675 -33.16311 1.96364 2.23879 -32.98458 1067.77878
|
|
7420.0000 -34.90637 -32.94599 1.96038 2.31047 -32.52944 1158.37370
|
|
7425.0000 -34.62304 -32.52862 2.09443 2.23081 -33.03523 1097.29435
|
|
7430.0000 -35.30265 -33.53288 1.76976 2.24561 -32.94124 961.43410
|
|
7435.0000 -35.51465 -32.73508 2.77957 2.18888 -33.30149 1039.44734
|
|
7440.0000 -34.06309 -32.13801 1.92508 2.35366 -32.25516 1183.86475
|
|
7445.0000 -34.93515 -32.21271 2.72244 2.34668 -32.29954 1144.75909
|
|
7450.0000 -34.55749 -32.46561 2.09188 2.29164 -32.64901 1027.54227
|
|
7455.0000 -35.75942 -33.39159 2.36784 2.17809 -33.36999 1015.81425
|
|
7460.0000 -35.18464 -33.50358 1.68106 2.23883 -32.98432 1179.63889
|
|
7465.0000 -35.33152 -32.91743 2.41410 2.14762 -33.56349 1004.15900
|
|
7470.0000 -35.84191 -33.05434 2.78757 2.22267 -33.08693 1057.97589
|
|
7475.0000 -35.51909 -33.48596 2.03313 2.15834 -33.49541 942.79600
|
|
7480.0000 -34.92940 -33.01585 1.91355 2.25214 -32.89983 1018.23495
|
|
7485.0000 -35.29428 -32.63998 2.65430 2.27099 -32.78014 1108.14380
|
|
7490.0000 -35.78911 -33.26143 2.52768 2.22237 -33.08886 1120.96463
|
|
7495.0000 -34.61374 -32.64940 1.96434 2.26724 -32.80391 1124.33581
|
|
7500.0000 -35.05742 -32.36719 2.69023 2.33207 -32.39227 1114.57754
|
|
MELTING PROCESS: loop number 31 T-loop= 1104.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1104.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.20966 -4.36773 -0.13460
|
|
force_rgl> df(natom) -3.28891 0.38217 0.76309
|
|
7505.0000 -35.19680 -32.81748 2.37932 2.19657 -33.25265 1031.61899
|
|
7510.0000 -34.07400 -31.15229 2.92171 2.38534 -32.05406 1173.53353
|
|
7515.0000 -35.39945 -30.84625 4.55320 2.54515 -31.03929 1365.81197
|
|
7520.0000 -33.94592 -31.07150 2.87442 2.49238 -31.37435 1304.84938
|
|
7525.0000 -34.01338 -31.00776 3.00561 2.53213 -31.12197 1456.41103
|
|
7530.0000 -34.46940 -31.63339 2.83601 2.49526 -31.35608 1332.13173
|
|
7535.0000 -34.84051 -32.97968 1.86084 2.30672 -32.55323 1176.72103
|
|
7540.0000 -34.49288 -31.35699 3.13588 2.31416 -32.50598 1131.27657
|
|
7545.0000 -34.99226 -32.04065 2.95161 2.49733 -31.34296 1358.16128
|
|
7550.0000 -35.06621 -32.27710 2.78911 2.32988 -32.40615 1197.76842
|
|
7555.0000 -34.96566 -33.03930 1.92636 2.23903 -32.98306 1119.69924
|
|
7560.0000 -34.77256 -32.95592 1.81663 2.17808 -33.37007 1040.25235
|
|
7565.0000 -35.27008 -32.39610 2.87398 2.26727 -32.80373 1069.89461
|
|
7570.0000 -34.99137 -32.47157 2.51980 2.32767 -32.42023 1125.17398
|
|
7575.0000 -34.93776 -32.44790 2.48986 2.30915 -32.53779 1106.12866
|
|
7580.0000 -34.93133 -33.32735 1.60398 2.28219 -32.70898 1029.40210
|
|
7585.0000 -35.06434 -32.47679 2.58755 2.18516 -33.32512 985.39664
|
|
7590.0000 -34.60562 -32.74033 1.86529 2.27330 -32.76542 1079.00074
|
|
7595.0000 -33.76755 -31.72848 2.03907 2.27668 -32.74397 1073.01767
|
|
7600.0000 -34.29017 -32.57994 1.71023 2.41380 -31.87335 1251.13699
|
|
7605.0000 -33.73434 -31.27338 2.46096 2.41311 -31.87774 1306.43431
|
|
7610.0000 -34.85898 -32.94264 1.91633 2.35431 -32.25106 1179.01618
|
|
7615.0000 -34.87912 -33.65157 1.22754 2.21684 -33.12397 958.72778
|
|
7620.0000 -34.34959 -31.78154 2.56805 2.25997 -32.85006 1036.32515
|
|
7625.0000 -34.05843 -31.89782 2.16062 2.47347 -31.49447 1271.98925
|
|
7630.0000 -34.11864 -31.63741 2.48122 2.37619 -32.11213 1162.03582
|
|
7635.0000 -34.53579 -31.62417 2.91163 2.43425 -31.74345 1268.35835
|
|
7640.0000 -35.38132 -32.89186 2.48946 2.37620 -32.11208 1156.77071
|
|
7645.0000 -33.85049 -31.69316 2.15733 2.30621 -32.55646 1133.17968
|
|
7650.0000 -34.33619 -31.90017 2.43602 2.40046 -31.95806 1136.13812
|
|
7655.0000 -35.18837 -32.36236 2.82601 2.39938 -31.96490 1164.25539
|
|
7660.0000 -34.49737 -32.80421 1.69316 2.34320 -32.32158 1162.85544
|
|
7665.0000 -35.12223 -33.31889 1.80335 2.20479 -33.20046 1008.10726
|
|
7670.0000 -33.98247 -30.81819 3.16428 2.32166 -32.45839 1066.47815
|
|
7675.0000 -35.32411 -32.40495 2.91916 2.43991 -31.70757 1269.26863
|
|
7680.0000 -35.35091 -32.48479 2.86612 2.34846 -32.28822 1157.01088
|
|
7685.0000 -34.53682 -32.15612 2.38070 2.37553 -32.11635 1285.75816
|
|
7690.0000 -34.23497 -31.37756 2.85741 2.37061 -32.14758 1189.83277
|
|
7695.0000 -34.29308 -32.00025 2.29283 2.44784 -31.65719 1223.31811
|
|
7700.0000 -35.17813 -32.79612 2.38201 2.28093 -32.71702 1038.96538
|
|
7705.0000 -35.17209 -33.33112 1.84097 2.20614 -33.19191 916.84681
|
|
7710.0000 -35.89765 -33.20529 2.69236 2.22546 -33.06919 1053.71485
|
|
7715.0000 -36.04116 -33.90999 2.13117 2.14393 -33.58692 971.41646
|
|
7720.0000 -34.46665 -32.79663 1.67003 2.18782 -33.30821 1020.74752
|
|
7725.0000 -35.02920 -32.51913 2.51006 2.32996 -32.40569 1079.55030
|
|
7730.0000 -34.18561 -31.45960 2.72601 2.42901 -31.77673 1248.91667
|
|
7735.0000 -34.68204 -32.22037 2.46167 2.38503 -32.05597 1143.98861
|
|
7740.0000 -34.90475 -33.04703 1.85772 2.29233 -32.64462 1098.21645
|
|
7745.0000 -35.16561 -32.47396 2.69165 2.34485 -32.31113 1109.41136
|
|
7750.0000 -35.35809 -32.33012 3.02798 2.34767 -32.29324 1160.26687
|
|
MELTING PROCESS: loop number 32 T-loop= 1129.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1129.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.67543 -4.26048 6.51241
|
|
force_rgl> df(natom) -0.44548 2.58370 0.33714
|
|
7755.0000 -34.41109 -31.75849 2.65260 2.31055 -32.52893 1193.38616
|
|
7760.0000 -34.88002 -32.65163 2.22839 2.27034 -32.78422 1017.13064
|
|
7765.0000 -35.37956 -32.63272 2.74684 2.28937 -32.66338 1108.36221
|
|
7770.0000 -34.57917 -31.91666 2.66251 2.37837 -32.09832 1108.67013
|
|
7775.0000 -34.50391 -32.83367 1.67024 2.29974 -32.59755 1155.17460
|
|
7780.0000 -34.58688 -31.76304 2.82384 2.34179 -32.33059 1114.07803
|
|
7785.0000 -34.86175 -32.07894 2.78281 2.46690 -31.53618 1262.06124
|
|
7790.0000 -35.21845 -32.56359 2.65486 2.47920 -31.45805 1320.81452
|
|
7795.0000 -35.49643 -33.14073 2.35570 2.28333 -32.70176 1120.88867
|
|
7800.0000 -35.87538 -34.23089 1.64449 1.99855 -34.50997 834.89014
|
|
7805.0000 -36.47572 -34.43795 2.03777 2.09954 -33.86878 904.28859
|
|
7810.0000 -35.89612 -34.24656 1.64956 2.06097 -34.11364 800.59245
|
|
7815.0000 -34.87218 -32.96499 1.90718 2.09920 -33.87094 849.53459
|
|
7820.0000 -34.01624 -31.29269 2.72354 2.27504 -32.75437 1057.99281
|
|
7825.0000 -33.53387 -30.74343 2.79044 2.45271 -31.62625 1331.26490
|
|
7830.0000 -34.05354 -32.05791 1.99563 2.48981 -31.39072 1267.65605
|
|
7835.0000 -34.75446 -32.27980 2.47466 2.40761 -31.91266 1159.08374
|
|
7840.0000 -34.18510 -31.78654 2.39856 2.35928 -32.21948 1188.47572
|
|
7845.0000 -35.47967 -32.92043 2.55924 2.33137 -32.39673 1204.05231
|
|
7850.0000 -34.56049 -32.66516 1.89533 2.30080 -32.59086 1104.78331
|
|
7855.0000 -33.57794 -31.06207 2.51587 2.38082 -32.08275 1118.95200
|
|
7860.0000 -33.71456 -31.43666 2.27790 2.52391 -31.17417 1236.08578
|
|
7865.0000 -33.91691 -31.63537 2.28154 2.51279 -31.24475 1296.57379
|
|
7870.0000 -34.06843 -31.88414 2.18428 2.44116 -31.69963 1209.33809
|
|
7875.0000 -33.90419 -31.16826 2.73593 2.44358 -31.68424 1268.48508
|
|
7880.0000 -34.43849 -31.89005 2.54844 2.48451 -31.42432 1239.54563
|
|
7885.0000 -34.11556 -31.40997 2.70559 2.45331 -31.62243 1231.76464
|
|
7890.0000 -35.04263 -32.52266 2.51997 2.37631 -32.11137 1240.72103
|
|
7895.0000 -34.84413 -32.75939 2.08474 2.27662 -32.74435 1067.51587
|
|
7900.0000 -34.41603 -32.39096 2.02508 2.34891 -32.28534 1093.88362
|
|
7905.0000 -33.42703 -31.62320 1.80383 2.32157 -32.45896 1192.97985
|
|
7910.0000 -35.14446 -30.91100 4.23346 2.50344 -31.30413 1262.42806
|
|
7915.0000 -34.30316 -32.23415 2.06901 2.54275 -31.05456 1346.21190
|
|
7920.0000 -34.73672 -32.77730 1.95942 2.29047 -32.65639 1100.68868
|
|
7925.0000 -34.54905 -31.94611 2.60294 2.28545 -32.68829 1054.26415
|
|
7930.0000 -33.88366 -31.51142 2.37224 2.46017 -31.57891 1268.38979
|
|
7935.0000 -35.40787 -33.11096 2.29691 2.35716 -32.23298 1137.38489
|
|
7940.0000 -35.41862 -33.11664 2.30198 2.23797 -32.98978 1109.31352
|
|
7945.0000 -35.54338 -33.14292 2.40045 2.15575 -33.51184 981.43915
|
|
7950.0000 -33.90496 -32.42800 1.47695 2.25155 -32.90354 1087.45595
|
|
7955.0000 -34.06151 -30.80680 3.25470 2.41696 -31.85329 1173.36642
|
|
7960.0000 -35.21946 -32.10847 3.11099 2.42234 -31.81910 1249.99597
|
|
7965.0000 -35.90063 -33.39635 2.50428 2.18751 -33.31016 998.36584
|
|
7970.0000 -35.83095 -34.08785 1.74310 2.17572 -33.38507 1064.48308
|
|
7975.0000 -35.64574 -34.03501 1.61073 2.09165 -33.91882 984.96878
|
|
7980.0000 -35.09213 -32.77348 2.31865 2.16227 -33.47047 904.80406
|
|
7985.0000 -35.13161 -32.44226 2.68935 2.41720 -31.85172 1211.49714
|
|
7990.0000 -35.16625 -32.66875 2.49751 2.32973 -32.40711 1130.77603
|
|
7995.0000 -35.67081 -33.57489 2.09592 2.22731 -33.05749 1147.25197
|
|
8000.0000 -35.22761 -33.83666 1.39095 2.11168 -33.79167 952.79864
|
|
MELTING PROCESS: loop number 33 T-loop= 1154.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1154.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.67591 -2.43830 0.20813
|
|
force_rgl> df(natom) -1.47951 -2.86911 1.07786
|
|
8005.0000 -36.16415 -34.82290 1.34125 2.01991 -34.37436 826.26813
|
|
8010.0000 -36.46816 -34.02371 2.44445 2.05279 -34.16557 934.85675
|
|
8015.0000 -36.12252 -33.82725 2.29527 2.07761 -34.00803 918.06726
|
|
8020.0000 -36.21303 -34.30422 1.90881 2.09448 -33.90085 911.48828
|
|
8025.0000 -34.72571 -32.38749 2.33822 2.17402 -33.39581 1074.71345
|
|
8030.0000 -35.00814 -32.61437 2.39377 2.24989 -32.91406 1098.24094
|
|
8035.0000 -33.66449 -31.29411 2.37038 2.40149 -31.95152 1195.55687
|
|
8040.0000 -35.03931 -32.13224 2.90707 2.45595 -31.60567 1355.89689
|
|
8045.0000 -33.88857 -31.70458 2.18398 2.38301 -32.06882 1158.27436
|
|
8050.0000 -34.15534 -31.45460 2.70074 2.53192 -31.12331 1336.43765
|
|
8055.0000 -35.56687 -33.54990 2.01698 2.35138 -32.26967 1188.90436
|
|
8060.0000 -34.02269 -31.67725 2.34544 2.30708 -32.55096 1165.81691
|
|
8065.0000 -34.90696 -31.74638 3.16058 2.46494 -31.54862 1271.50820
|
|
8070.0000 -34.56655 -31.10978 3.45677 2.53806 -31.08430 1356.98977
|
|
8075.0000 -34.10816 -31.39392 2.71424 2.47135 -31.50789 1303.16627
|
|
8080.0000 -34.90088 -33.14026 1.76062 2.39242 -32.00908 1251.10345
|
|
8085.0000 -35.34633 -33.41617 1.93016 2.15452 -33.51967 947.23496
|
|
8090.0000 -35.30013 -32.03222 3.26791 2.21087 -33.16185 1063.50202
|
|
8095.0000 -34.41629 -32.15171 2.26458 2.33108 -32.39856 1176.14917
|
|
8100.0000 -34.25001 -31.11440 3.13561 2.44265 -31.69011 1325.47565
|
|
8105.0000 -34.66159 -31.79864 2.86294 2.42283 -31.81597 1211.13117
|
|
8110.0000 -33.94680 -31.19134 2.75547 2.45900 -31.58630 1258.80036
|
|
8115.0000 -35.26493 -32.98705 2.27788 2.34026 -32.34025 1180.47897
|
|
8120.0000 -35.59709 -32.69743 2.89966 2.15779 -33.49890 1029.05695
|
|
8125.0000 -34.93794 -32.89209 2.04585 2.20861 -33.17621 1027.67573
|
|
8130.0000 -34.20293 -32.48280 1.72013 2.25001 -32.91330 1035.65645
|
|
8135.0000 -34.18111 -31.91577 2.26534 2.37489 -32.12042 1213.61314
|
|
8140.0000 -34.52467 -32.09330 2.43137 2.40453 -31.93220 1155.69558
|
|
8145.0000 -35.44117 -33.01307 2.42810 2.32114 -32.46170 1199.86196
|
|
8150.0000 -34.68723 -31.76524 2.92199 2.33236 -32.39046 1207.91003
|
|
8155.0000 -34.32400 -31.01990 3.30410 2.48554 -31.41778 1376.15045
|
|
8160.0000 -34.53440 -31.35205 3.18235 2.59066 -30.75036 1473.60333
|
|
8165.0000 -34.07074 -31.71566 2.35508 2.47437 -31.48874 1270.36758
|
|
8170.0000 -34.49629 -32.23547 2.26083 2.35684 -32.23500 1178.07121
|
|
8175.0000 -34.91259 -31.55792 3.35467 2.47168 -31.50580 1329.42176
|
|
8180.0000 -34.11727 -31.51936 2.59792 2.41817 -31.84560 1262.70401
|
|
8185.0000 -34.56911 -32.56837 2.00074 2.43445 -31.74224 1258.49613
|
|
8190.0000 -34.60820 -31.85595 2.75224 2.45565 -31.60758 1324.61977
|
|
8195.0000 -34.77785 -32.39789 2.37996 2.34583 -32.30492 1141.95142
|
|
8200.0000 -34.89555 -31.74728 3.14828 2.42643 -31.79314 1244.34722
|
|
8205.0000 -34.95286 -32.55273 2.40013 2.34547 -32.30722 1225.84587
|
|
8210.0000 -34.96074 -33.30695 1.65379 2.29035 -32.65718 1113.68481
|
|
8215.0000 -34.43497 -31.79689 2.63808 2.35516 -32.24568 1127.41714
|
|
8220.0000 -34.26871 -31.73399 2.53472 2.40641 -31.92025 1178.64755
|
|
8225.0000 -34.63930 -32.79112 1.84819 2.40148 -31.95155 1234.10555
|
|
8230.0000 -35.32649 -33.25440 2.07209 2.20698 -33.18656 1017.49551
|
|
8235.0000 -35.34327 -33.03840 2.30487 2.19809 -33.24300 1088.05605
|
|
8240.0000 -35.37538 -32.58618 2.78920 2.35460 -32.24922 1295.98312
|
|
8245.0000 -34.71502 -31.82045 2.89457 2.33694 -32.36135 1181.10627
|
|
8250.0000 -34.53937 -31.90302 2.63636 2.40064 -31.95690 1186.16878
|
|
MELTING PROCESS: loop number 34 T-loop= 1179.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1179.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.92215 1.70535 4.11454
|
|
force_rgl> df(natom) -0.47529 -4.29590 1.37278
|
|
8255.0000 -34.29844 -32.23662 2.06182 2.29064 -32.65534 1082.70876
|
|
8260.0000 -34.46926 -32.58481 1.88445 2.35655 -32.23686 1132.41079
|
|
8265.0000 -35.13691 -32.70147 2.43543 2.25689 -32.86965 1032.22100
|
|
8270.0000 -35.34151 -32.63483 2.70668 2.30523 -32.56271 1103.70902
|
|
8275.0000 -35.00720 -32.32855 2.67865 2.27254 -32.77026 1044.31116
|
|
8280.0000 -35.35890 -33.56650 1.79240 2.25976 -32.85145 1074.85525
|
|
8285.0000 -35.24264 -33.10463 2.13801 2.17301 -33.40227 929.95063
|
|
8290.0000 -35.96638 -33.61912 2.34726 2.21198 -33.15480 1108.73457
|
|
8295.0000 -34.69768 -32.43297 2.26471 2.20306 -33.21145 1007.43027
|
|
8300.0000 -35.37406 -33.19908 2.17498 2.24433 -32.94942 1069.82641
|
|
8305.0000 -35.49231 -32.61161 2.88070 2.23445 -33.01214 1055.28522
|
|
8310.0000 -35.60286 -32.03419 3.56867 2.27663 -32.74430 1182.40298
|
|
8315.0000 -34.68672 -32.26342 2.42330 2.30290 -32.57747 1062.00116
|
|
8320.0000 -35.11849 -33.42010 1.69838 2.27235 -32.77150 1103.50319
|
|
8325.0000 -36.21662 -33.51946 2.69716 2.18537 -33.32378 1027.96244
|
|
8330.0000 -34.96413 -32.84937 2.11476 2.17337 -33.39999 904.28630
|
|
8335.0000 -33.96831 -32.01554 1.95277 2.36518 -32.18203 1205.82328
|
|
8340.0000 -35.65420 -33.23108 2.42312 2.33076 -32.40062 1127.43202
|
|
8345.0000 -35.56765 -33.49847 2.06918 2.17996 -33.35814 1058.83626
|
|
8350.0000 -35.20074 -32.28020 2.92055 2.22299 -33.08488 1035.10540
|
|
8355.0000 -34.29536 -31.57482 2.72054 2.38762 -32.03953 1185.79521
|
|
8360.0000 -33.78852 -30.96790 2.82062 2.50089 -31.32031 1409.61445
|
|
8365.0000 -34.36002 -32.27291 2.08711 2.43042 -31.76780 1241.92214
|
|
8370.0000 -34.63276 -32.51902 2.11374 2.34667 -32.29957 1221.52895
|
|
8375.0000 -34.52095 -32.63869 1.88226 2.24450 -32.94833 990.81020
|
|
8380.0000 -35.69567 -31.96877 3.72690 2.22942 -33.04404 957.32607
|
|
8385.0000 -34.39798 -32.25043 2.14756 2.42745 -31.78667 1382.87924
|
|
8390.0000 -34.45028 -31.28778 3.16250 2.40425 -31.93394 1247.79619
|
|
8395.0000 -32.99462 -29.43145 3.56317 2.64986 -30.37446 1481.58176
|
|
8400.0000 -33.88451 -30.84957 3.03494 2.65304 -30.35426 1540.33064
|
|
8405.0000 -34.96796 -32.05282 2.91515 2.46481 -31.54944 1297.68737
|
|
8410.0000 -35.40272 -32.47425 2.92847 2.31490 -32.50128 1276.83306
|
|
8415.0000 -33.52985 -30.93384 2.59600 2.43566 -31.73449 1222.95062
|
|
8420.0000 -34.63523 -32.17277 2.46246 2.50519 -31.29306 1284.37093
|
|
8425.0000 -34.48887 -32.67068 1.81819 2.38718 -32.04234 1258.79414
|
|
8430.0000 -34.83931 -32.23641 2.60290 2.39496 -31.99296 1219.06217
|
|
8435.0000 -35.78049 -33.47814 2.30234 2.25895 -32.85655 1149.25923
|
|
8440.0000 -34.46604 -31.50736 2.95868 2.29084 -32.65405 1188.99230
|
|
8445.0000 -34.48566 -31.74827 2.73739 2.46131 -31.57164 1395.60141
|
|
8450.0000 -34.56597 -32.25932 2.30665 2.41045 -31.89460 1244.60934
|
|
8455.0000 -34.47904 -32.00255 2.47649 2.41948 -31.83724 1189.34025
|
|
8460.0000 -34.20722 -31.93243 2.27479 2.46501 -31.54816 1302.10203
|
|
8465.0000 -35.73346 -33.21846 2.51500 2.30890 -32.53940 1079.72856
|
|
8470.0000 -34.65948 -32.72266 1.93682 2.20704 -33.18616 1113.66916
|
|
8475.0000 -34.69678 -32.41492 2.28187 2.33056 -32.40184 1215.65234
|
|
8480.0000 -34.39095 -32.73813 1.65282 2.31882 -32.47640 1051.22287
|
|
8485.0000 -34.73554 -32.54376 2.19178 2.21802 -33.11646 1036.81324
|
|
8490.0000 -33.60514 -30.38472 3.22042 2.52336 -31.17769 1440.43203
|
|
8495.0000 -35.34075 -32.52398 2.81677 2.43955 -31.70983 1258.86534
|
|
8500.0000 -33.82759 -31.62148 2.20611 2.38899 -32.03085 1121.39431
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 2 [min], 0.9923188 [s].
|
|
main_MD> Deallocating global variables
|