494 lines
47 KiB
Plaintext
494 lines
47 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 100.00000000000000 [K] and a rate of 3.9999999999999997E+023 [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_75.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 = 75 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: 400
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main_MD> Size of nv and nvoiz: 75 7500
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main_MD> Size of nv and nvoiz: 75 7500
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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 = 75
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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> 4.3832343881861198E-002 -4.8159098324987329E-004 3.5593362200938922E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32603059509431431 0.34181103920946365 0.28871221902456384 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8873039680639251E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.63454 -0.62866 -0.75964
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force_rgl> df(natom) -1.13757 0.80845 2.74157
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preparo> THERMALIZATION PROCESS AT 309.58237600869427
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -188.42929651110708 3.4048559370921221 -191.83415244819921 3.9112247242670126E-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 8
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MELTING PROCESS: loop number 1 T-loop= 409.00000000000000
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main_MD> interactions number 1 at Temperature= 409.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.78407 -0.90940 -0.68199
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force_rgl> df(natom) -1.68172 -1.32343 -0.92188
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5.0000 -192.34604 -188.71493 3.63111 1.85491 -188.26136 357.71675
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10.0000 -191.42415 -187.57935 3.84481 1.86533 -188.07617 368.03064
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15.0000 -191.12154 -186.89667 4.22487 1.90613 -187.35051 402.81973
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20.0000 -190.89219 -187.02928 3.86291 1.92780 -186.96517 419.45167
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25.0000 -191.60809 -187.96185 3.64624 1.90785 -187.31988 395.58250
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30.0000 -190.52553 -186.67603 3.84950 1.91137 -187.25722 397.63895
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35.0000 -190.19573 -186.30304 3.89270 1.96673 -186.27276 451.84803
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40.0000 -190.70634 -186.83092 3.87542 1.94550 -186.65038 431.26461
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45.0000 -191.38909 -187.31745 4.07164 1.90856 -187.30728 400.84355
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50.0000 -191.58684 -187.99073 3.59610 1.87038 -187.98629 369.95029
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55.0000 -191.53885 -187.34789 4.19096 1.89263 -187.59058 383.17946
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60.0000 -190.99424 -187.60977 3.38447 1.91484 -187.19554 403.16768
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65.0000 -190.74843 -187.29373 3.45470 1.91437 -187.20393 405.72074
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70.0000 -190.96129 -187.23263 3.72866 1.90943 -187.29187 394.27374
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75.0000 -191.38887 -188.03486 3.35401 1.85965 -188.17719 356.97467
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80.0000 -190.52625 -186.45989 4.06636 1.90371 -187.39349 403.18399
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85.0000 -190.81398 -186.30619 4.50779 1.96826 -186.24552 449.68404
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90.0000 -191.80630 -187.53204 4.27426 1.92108 -187.08459 409.15013
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95.0000 -190.13223 -186.21585 3.91639 1.92769 -186.96714 419.52135
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100.0000 -190.85305 -186.49858 4.35447 1.94896 -186.58870 429.12021
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105.0000 -190.69220 -187.53298 3.15922 1.93697 -186.80194 418.09608
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110.0000 -190.24648 -186.48060 3.76588 1.93780 -186.78720 424.27704
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115.0000 -190.43090 -186.28580 4.14509 1.93905 -186.76503 428.77997
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120.0000 -190.67139 -185.75758 4.91381 1.96360 -186.32846 431.00997
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125.0000 -190.26454 -186.00439 4.26015 1.99462 -185.77669 458.60645
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130.0000 -191.43050 -187.09075 4.33975 1.94105 -186.72939 426.10170
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135.0000 -191.63007 -187.15373 4.47634 1.90726 -187.33046 396.34652
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140.0000 -190.73707 -187.49372 3.24335 1.91589 -187.17686 397.14837
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145.0000 -191.31826 -187.98104 3.33722 1.88148 -187.78885 369.15494
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150.0000 -190.62550 -187.11347 3.51203 1.88463 -187.73280 373.06757
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155.0000 -190.30751 -186.75247 3.55503 1.91451 -187.20148 394.30753
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160.0000 -190.28796 -186.33970 3.94826 1.94401 -186.67676 419.76081
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165.0000 -191.20668 -187.62645 3.58023 1.91937 -187.11503 398.52400
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170.0000 -190.52798 -186.88297 3.64501 1.90460 -187.37764 387.86668
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175.0000 -191.31541 -187.41428 3.90114 1.93391 -186.85642 409.09762
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180.0000 -191.53063 -187.48605 4.04458 1.89326 -187.57945 378.68973
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185.0000 -191.21784 -187.29417 3.92367 1.92930 -186.93844 414.12188
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190.0000 -190.88858 -187.34115 3.54743 1.90298 -187.40659 377.04138
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195.0000 -191.05611 -187.41997 3.63613 1.91365 -187.21679 385.88982
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200.0000 -191.02569 -187.12424 3.90145 1.92157 -187.07582 393.24756
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205.0000 -191.33341 -187.26797 4.06544 1.89152 -187.61029 379.39233
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210.0000 -190.60388 -186.83754 3.76634 1.92776 -186.96584 406.36920
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215.0000 -191.23163 -187.06492 4.16671 1.93613 -186.81693 415.54512
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220.0000 -191.19026 -187.32516 3.86510 1.93921 -186.76215 419.47075
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225.0000 -190.63478 -186.31358 4.32119 1.94778 -186.60981 432.40190
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230.0000 -190.94541 -187.30027 3.64514 1.94855 -186.59615 420.52860
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235.0000 -191.20078 -187.05287 4.14791 1.91042 -187.27426 388.86019
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240.0000 -191.53177 -187.86016 3.67162 1.90399 -187.38848 383.00218
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245.0000 -191.01923 -187.37081 3.64841 1.89814 -187.49265 384.86509
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250.0000 -190.28973 -186.55016 3.73957 1.92493 -187.01619 400.38044
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MELTING PROCESS: loop number 2 T-loop= 509.00000000000000
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main_MD> interactions number 2 at Temperature= 509.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.94312 5.80572 -3.55343
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force_rgl> df(natom) -3.71572 -2.72429 2.71095
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255.0000 -189.53955 -184.03729 5.50226 2.02020 -185.32186 477.84016
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260.0000 -189.04755 -184.74592 4.30164 2.08867 -184.10403 516.02483
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265.0000 -190.00660 -184.44513 5.56146 2.08306 -184.20396 525.79585
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270.0000 -188.99572 -184.49151 4.50421 2.04067 -184.95776 497.62465
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275.0000 -189.15758 -183.94911 5.20847 2.08965 -184.08671 536.73508
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280.0000 -188.83293 -184.24987 4.58306 2.08302 -184.20457 507.15513
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285.0000 -190.26603 -184.74450 5.52152 2.04851 -184.81826 476.42588
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290.0000 -189.19756 -184.68689 4.51067 2.05981 -184.61744 494.55672
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295.0000 -189.67836 -184.28752 5.39085 2.07701 -184.31155 506.96335
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300.0000 -188.52857 -183.49204 5.03652 2.07469 -184.35271 504.39275
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305.0000 -188.36934 -183.20500 5.16434 2.15882 -182.85657 543.14168
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310.0000 -188.10798 -183.15867 4.94931 2.14066 -183.17951 517.33062
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315.0000 -188.27528 -183.25825 5.01703 2.15936 -182.84695 538.22042
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320.0000 -188.65886 -183.56850 5.09036 2.11425 -183.64925 517.64588
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325.0000 -188.37545 -183.15281 5.22264 2.10996 -183.72545 516.31237
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330.0000 -187.80810 -183.66804 4.14006 2.11894 -183.56587 488.97680
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335.0000 -188.68947 -183.69222 4.99725 2.08943 -184.09056 494.14153
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340.0000 -189.01220 -183.96890 5.04330 2.10063 -183.89140 518.12822
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345.0000 -188.43801 -183.81132 4.62669 2.10295 -183.85011 525.87752
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350.0000 -188.89705 -183.38278 5.51427 2.13083 -183.35433 543.60667
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355.0000 -188.65620 -183.44517 5.21103 2.11121 -183.70330 533.62595
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360.0000 -188.64764 -184.74338 3.90426 2.06351 -184.55166 484.83753
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365.0000 -189.72405 -185.38479 4.33926 2.04678 -184.84903 488.54105
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370.0000 -189.86955 -185.12266 4.74689 2.02267 -185.27787 473.09344
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375.0000 -189.43889 -184.34825 5.09064 2.03693 -185.02436 489.57611
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380.0000 -189.15278 -183.98061 5.17218 2.05813 -184.64727 498.59110
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385.0000 -189.39407 -184.16046 5.23362 2.07984 -184.26110 518.96831
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390.0000 -188.52139 -183.25139 5.27000 2.11736 -183.59391 510.99158
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395.0000 -188.47843 -183.31724 5.16119 2.15619 -182.90325 536.04720
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400.0000 -189.21458 -183.39978 5.81480 2.12102 -183.52881 513.80899
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405.0000 -189.05132 -183.40448 5.64684 2.12394 -183.47695 518.98119
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410.0000 -188.98028 -184.14147 4.83881 2.09791 -183.93974 512.48424
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415.0000 -188.33352 -183.35044 4.98309 2.11165 -183.69552 522.24898
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420.0000 -189.37797 -184.53467 4.84330 2.14740 -183.05961 545.23676
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425.0000 -189.20955 -183.61301 5.59654 2.10478 -183.81753 512.76979
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430.0000 -188.78198 -183.12748 5.65450 2.11917 -183.56169 522.29656
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435.0000 -188.10621 -183.70900 4.39721 2.11423 -183.64953 521.95394
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440.0000 -187.85180 -182.47865 5.37315 2.17128 -182.63488 568.49294
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445.0000 -188.02028 -181.96464 6.05564 2.16931 -182.66991 561.84919
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450.0000 -188.24304 -182.84501 5.39804 2.19360 -182.23804 571.08236
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455.0000 -188.42329 -182.77634 5.64695 2.15453 -182.93280 539.29533
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460.0000 -187.72038 -183.00930 4.71108 2.14077 -183.17749 521.99134
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465.0000 -189.11109 -183.89247 5.21863 2.12052 -183.53774 515.69764
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470.0000 -190.04782 -185.17387 4.87395 2.04035 -184.96350 457.09772
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475.0000 -190.08026 -184.72765 5.35260 2.05099 -184.77430 467.75993
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480.0000 -188.40563 -184.60666 3.79897 2.04978 -184.79573 473.72133
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485.0000 -189.67275 -185.30078 4.37197 2.05909 -184.63011 488.77370
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490.0000 -188.90181 -183.72310 5.17870 2.05758 -184.65699 504.50219
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495.0000 -188.82916 -184.39112 4.43804 2.08929 -184.09316 534.02227
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500.0000 -190.01240 -185.16763 4.84477 2.06514 -184.52261 516.11178
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MELTING PROCESS: loop number 3 T-loop= 609.00000000000000
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main_MD> interactions number 3 at Temperature= 609.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.21984 -0.97429 1.08037
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force_rgl> df(natom) 2.99470 1.22127 2.23902
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505.0000 -188.05344 -183.06228 4.99117 2.12496 -183.45868 554.10453
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510.0000 -187.81335 -182.12976 5.68359 2.17111 -182.63790 564.16087
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515.0000 -188.51552 -182.37944 6.13608 2.21016 -181.94351 599.56482
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520.0000 -188.93059 -182.72409 6.20650 2.15795 -182.87200 566.48067
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525.0000 -188.72960 -183.53204 5.19756 2.15479 -182.92820 574.42533
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530.0000 -189.15534 -182.68115 6.47419 2.15336 -182.95365 573.17319
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535.0000 -188.07243 -181.87676 6.19568 2.19467 -182.21890 585.26340
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540.0000 -187.41172 -182.26642 5.14530 2.23209 -181.55339 598.84630
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545.0000 -186.22750 -180.49311 5.73439 2.24141 -181.38770 614.15034
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550.0000 -185.84203 -180.65006 5.19197 2.31486 -180.08142 649.35611
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555.0000 -186.63360 -179.77226 6.86134 2.28589 -180.59673 626.61534
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560.0000 -188.18307 -182.77311 5.40996 2.21249 -181.90200 603.50838
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565.0000 -187.13558 -180.50113 6.63444 2.23366 -181.52553 609.49497
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570.0000 -185.57478 -179.42873 6.14605 2.32988 -179.81437 661.64891
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575.0000 -186.79784 -181.32377 5.47407 2.30390 -180.27629 640.29344
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580.0000 -185.42387 -179.42724 5.99663 2.29391 -180.45397 617.09526
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585.0000 -185.99095 -180.66327 5.32768 2.29336 -180.46381 616.54642
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590.0000 -187.33198 -181.64212 5.68986 2.25695 -181.11129 588.91344
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595.0000 -186.94490 -181.44014 5.50476 2.22515 -181.67698 579.82144
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600.0000 -186.01349 -179.77788 6.23561 2.30534 -180.25072 642.94294
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605.0000 -185.76846 -180.51786 5.25060 2.29425 -180.44806 627.60672
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610.0000 -186.34594 -179.97778 6.36817 2.28434 -180.62432 624.17815
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615.0000 -186.34853 -180.11408 6.23445 2.30742 -180.21368 606.86067
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620.0000 -187.37823 -181.60511 5.77312 2.25707 -181.10927 607.45663
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625.0000 -186.69495 -181.63919 5.05576 2.22528 -181.67452 569.69690
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630.0000 -186.73512 -181.78374 4.95138 2.18101 -182.46184 554.42739
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635.0000 -186.46536 -180.48266 5.98270 2.25899 -181.07509 617.64823
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640.0000 -187.93627 -181.99835 5.93792 2.24075 -181.39954 603.22649
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645.0000 -188.52403 -182.35270 6.17133 2.20898 -181.96450 607.13260
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650.0000 -187.67659 -181.95886 5.71773 2.16679 -182.71473 578.01398
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655.0000 -187.92654 -181.82694 6.09960 2.20956 -181.95407 609.17990
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660.0000 -189.09221 -182.42433 6.66788 2.20173 -182.09343 607.93947
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665.0000 -188.44790 -182.93347 5.51443 2.14663 -183.07337 557.76803
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670.0000 -188.10790 -182.06593 6.04197 2.19364 -182.23728 577.62634
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675.0000 -187.58281 -182.63529 4.94752 2.23389 -181.52146 598.96440
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680.0000 -188.51992 -183.50382 5.01610 2.16868 -182.68124 562.96711
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685.0000 -187.51425 -181.79143 5.72282 2.17340 -182.59716 552.50549
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690.0000 -187.33129 -181.82905 5.50224 2.20719 -181.99635 577.06567
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695.0000 -186.13254 -180.57179 5.56075 2.28389 -180.63227 617.14600
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700.0000 -185.98642 -179.12494 6.86148 2.36307 -179.22405 663.16670
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705.0000 -185.78613 -179.87899 5.90714 2.32623 -179.87924 657.05008
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710.0000 -187.81643 -181.02229 6.79414 2.26742 -180.92512 614.71598
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715.0000 -187.40178 -181.75242 5.64935 2.22515 -181.67682 611.12187
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720.0000 -187.07498 -181.35317 5.72181 2.21734 -181.81579 585.74623
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725.0000 -187.25179 -180.72363 6.52816 2.23127 -181.56811 595.25644
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730.0000 -187.79010 -182.14982 5.64029 2.22378 -181.70120 584.15540
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735.0000 -187.61815 -182.30454 5.31361 2.22680 -181.64758 581.94936
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740.0000 -186.51896 -181.12458 5.39438 2.20850 -181.97305 562.46138
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745.0000 -187.42343 -181.98269 5.44074 2.22090 -181.75251 569.37659
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750.0000 -188.74161 -183.08668 5.65493 2.18817 -182.33452 577.48771
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MELTING PROCESS: loop number 4 T-loop= 709.00000000000000
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main_MD> interactions number 4 at Temperature= 709.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.71737 -0.90456 -1.03272
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force_rgl> df(natom) 2.01171 -1.25937 -1.47444
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755.0000 -185.93035 -180.17223 5.75812 2.22343 -181.70752 592.55872
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760.0000 -185.44587 -178.73568 6.71019 2.34351 -179.57185 679.32985
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765.0000 -185.83652 -178.81450 7.02202 2.38925 -178.75839 702.73227
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770.0000 -185.31882 -178.82732 6.49151 2.39161 -178.71648 704.37471
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775.0000 -184.39879 -176.54269 7.85610 2.44323 -177.79853 714.84661
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780.0000 -184.44168 -177.26146 7.18021 2.46278 -177.45069 749.54524
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785.0000 -184.85782 -178.17785 6.67997 2.48959 -176.97396 745.35046
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790.0000 -183.71091 -177.90819 5.80272 2.44319 -177.79912 713.93017
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795.0000 -184.60067 -177.37221 7.22846 2.43032 -178.02809 710.37751
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800.0000 -182.64045 -176.06495 6.57550 2.51533 -176.51616 783.91174
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805.0000 -183.22254 -176.08783 7.13471 2.56793 -175.58076 825.07092
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810.0000 -184.22138 -177.58464 6.63673 2.52344 -176.37194 760.66676
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815.0000 -185.81414 -179.67327 6.14087 2.38269 -178.87515 689.00653
|
|
820.0000 -187.00939 -180.02959 6.97980 2.34116 -179.61364 671.40082
|
|
825.0000 -185.45969 -179.07780 6.38189 2.36747 -179.14582 678.77000
|
|
830.0000 -185.10273 -177.99992 7.10281 2.39567 -178.64430 692.81535
|
|
835.0000 -184.83106 -177.47687 7.35419 2.46871 -177.34533 750.76471
|
|
840.0000 -184.29195 -176.01723 8.27472 2.52718 -176.30550 777.81881
|
|
845.0000 -184.78726 -177.62988 7.15738 2.51511 -176.52002 749.18396
|
|
850.0000 -184.24150 -178.20761 6.03389 2.42489 -178.12469 717.12466
|
|
855.0000 -184.84799 -178.47453 6.37346 2.45208 -177.64106 740.75512
|
|
860.0000 -185.46740 -178.38366 7.08374 2.42505 -178.12185 712.58159
|
|
865.0000 -185.38380 -177.97095 7.41285 2.40372 -178.50115 697.23556
|
|
870.0000 -184.86572 -177.70074 7.16499 2.41784 -178.24993 713.80390
|
|
875.0000 -184.45590 -176.85717 7.59873 2.49657 -176.84990 742.09643
|
|
880.0000 -185.24374 -177.98279 7.26095 2.45601 -177.57109 728.99145
|
|
885.0000 -184.84798 -178.12313 6.72484 2.43250 -177.98932 711.19893
|
|
890.0000 -186.26247 -177.83081 8.43166 2.42594 -178.10602 718.64514
|
|
895.0000 -185.20650 -178.60658 6.59993 2.42984 -178.03661 740.11379
|
|
900.0000 -186.08902 -178.52409 7.56493 2.42324 -178.15392 714.64996
|
|
905.0000 -184.75018 -178.32862 6.42156 2.40541 -178.47110 688.38901
|
|
910.0000 -184.76864 -178.23470 6.53394 2.41022 -178.38555 675.54167
|
|
915.0000 -186.41418 -180.03307 6.38112 2.36706 -179.15318 676.44593
|
|
920.0000 -184.22871 -178.01361 6.21511 2.37785 -178.96126 695.19254
|
|
925.0000 -186.07037 -178.92198 7.14839 2.40939 -178.40024 709.35440
|
|
930.0000 -184.69602 -177.24100 7.45502 2.43825 -177.88705 731.85062
|
|
935.0000 -185.38042 -178.94597 6.43445 2.43041 -178.02641 723.23378
|
|
940.0000 -185.45051 -179.10984 6.34068 2.38275 -178.87402 681.15087
|
|
945.0000 -186.35235 -179.29124 7.06111 2.38862 -178.76967 709.02183
|
|
950.0000 -186.85929 -179.95672 6.90258 2.36456 -179.19756 667.44238
|
|
955.0000 -185.14587 -178.10395 7.04192 2.38042 -178.91550 684.61412
|
|
960.0000 -184.73956 -176.46854 8.27102 2.44102 -177.83774 714.34823
|
|
965.0000 -185.37365 -178.37724 6.99641 2.41921 -178.22564 713.00385
|
|
970.0000 -185.15623 -178.54833 6.60790 2.42288 -178.16038 719.94043
|
|
975.0000 -184.35295 -178.51001 5.84293 2.41808 -178.24574 715.40056
|
|
980.0000 -184.30827 -177.48077 6.82751 2.45652 -177.56204 757.62530
|
|
985.0000 -185.18588 -176.92849 8.25740 2.47001 -177.32215 756.01133
|
|
990.0000 -184.83021 -177.20234 7.62787 2.50268 -176.74113 768.21072
|
|
995.0000 -184.85879 -176.72089 8.13790 2.46412 -177.42698 741.75779
|
|
1000.0000 -183.79101 -176.07963 7.71138 2.49066 -176.95495 752.48300
|
|
MELTING PROCESS: loop number 5 T-loop= 809.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 809.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.98947 -1.19853 1.89321
|
|
force_rgl> df(natom) -0.75256 -0.34419 1.33709
|
|
1005.0000 -183.92520 -176.32688 7.59833 2.48002 -177.14417 764.52680
|
|
1010.0000 -185.22414 -175.78591 9.43823 2.54794 -175.93628 822.44436
|
|
1015.0000 -184.18695 -176.21278 7.97417 2.54284 -176.02700 826.05784
|
|
1020.0000 -183.38094 -175.24567 8.13527 2.55107 -175.88062 814.75650
|
|
1025.0000 -183.66313 -176.31289 7.35023 2.54598 -175.97110 787.70700
|
|
1030.0000 -183.68630 -176.09158 7.59471 2.53178 -176.22356 776.85652
|
|
1035.0000 -181.37845 -174.17515 7.20330 2.58260 -175.31983 803.67432
|
|
1040.0000 -182.35001 -174.85160 7.49841 2.63003 -174.47630 841.37352
|
|
1045.0000 -182.51697 -173.95497 8.56199 2.60049 -175.00162 808.19865
|
|
1050.0000 -182.04561 -174.56549 7.48013 2.64144 -174.27342 860.88684
|
|
1055.0000 -182.46765 -176.13040 6.33725 2.52961 -176.26215 772.77520
|
|
1060.0000 -181.82727 -175.42026 6.40701 2.52719 -176.30532 737.79691
|
|
1065.0000 -182.86115 -175.75039 7.11077 2.57139 -175.51927 818.60030
|
|
1070.0000 -182.54239 -175.45258 7.08981 2.59785 -175.04864 836.10612
|
|
1075.0000 -182.91464 -174.74807 8.16658 2.56583 -175.61816 807.16785
|
|
1080.0000 -183.01063 -174.55257 8.45805 2.60153 -174.98320 800.84338
|
|
1085.0000 -179.28573 -171.75375 7.53198 2.66316 -173.88718 859.12622
|
|
1090.0000 -180.87399 -172.97499 7.89900 2.74947 -172.35210 911.37550
|
|
1095.0000 -182.74911 -174.12917 8.61994 2.65785 -173.98149 869.97097
|
|
1100.0000 -181.69910 -173.09422 8.60487 2.66656 -173.82663 856.93728
|
|
1105.0000 -184.43009 -174.92770 9.50238 2.61454 -174.75184 847.79468
|
|
1110.0000 -183.18596 -176.35554 6.83042 2.55730 -175.76971 814.73999
|
|
1115.0000 -185.76208 -176.90877 8.85331 2.54686 -175.95545 786.12358
|
|
1120.0000 -183.99159 -176.54299 7.44859 2.50737 -176.65783 743.22041
|
|
1125.0000 -182.31578 -174.49468 7.82110 2.56627 -175.61020 785.75286
|
|
1130.0000 -181.49410 -173.85798 7.63612 2.65335 -174.06150 856.75056
|
|
1135.0000 -182.65558 -174.68865 7.96693 2.61479 -174.74739 841.63493
|
|
1140.0000 -182.43741 -174.03503 8.40238 2.62197 -174.61965 825.39657
|
|
1145.0000 -183.82113 -174.92133 8.89980 2.62680 -174.53378 826.39322
|
|
1150.0000 -184.68858 -176.61785 8.07073 2.51253 -176.56596 758.63847
|
|
1155.0000 -185.23613 -178.13648 7.09965 2.45865 -177.52420 743.81584
|
|
1160.0000 -184.94935 -177.98387 6.96548 2.41016 -178.38651 692.03143
|
|
1165.0000 -185.73766 -177.32580 8.41185 2.45003 -177.67756 748.10398
|
|
1170.0000 -184.03934 -175.83548 8.20386 2.54066 -176.06573 810.01785
|
|
1175.0000 -182.05037 -174.26972 7.78065 2.63942 -174.30928 854.36086
|
|
1180.0000 -183.01864 -175.80618 7.21246 2.63755 -174.34255 866.96864
|
|
1185.0000 -184.58722 -176.57148 8.01574 2.57920 -175.38039 822.85931
|
|
1190.0000 -183.40667 -174.81554 8.59113 2.52642 -176.31889 778.32092
|
|
1195.0000 -181.34927 -173.84666 7.50261 2.64245 -174.25539 851.59035
|
|
1200.0000 -182.11439 -173.85607 8.25832 2.68888 -173.42966 866.30829
|
|
1205.0000 -182.01195 -174.29966 7.71229 2.61740 -174.70095 849.29314
|
|
1210.0000 -182.03721 -172.54421 9.49300 2.70151 -173.20507 894.44818
|
|
1215.0000 -183.33655 -174.94940 8.38714 2.68360 -173.52352 883.87946
|
|
1220.0000 -181.09346 -173.52960 7.56386 2.61854 -174.68072 825.09857
|
|
1225.0000 -183.02950 -174.19012 8.83937 2.67056 -173.75552 852.50467
|
|
1230.0000 -183.60998 -175.20689 8.40310 2.63144 -174.45122 850.99549
|
|
1235.0000 -184.11457 -176.26148 7.85309 2.53935 -176.08899 799.41836
|
|
1240.0000 -183.81896 -175.48831 8.33065 2.53050 -176.24633 790.42291
|
|
1245.0000 -182.37435 -175.34023 7.03412 2.53188 -176.22183 766.46627
|
|
1250.0000 -182.55268 -174.80967 7.74301 2.59550 -175.09048 805.17910
|
|
MELTING PROCESS: loop number 6 T-loop= 909.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 909.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.20595 -1.03285 0.84435
|
|
force_rgl> df(natom) -1.82681 -0.54760 1.45618
|
|
1255.0000 -182.43156 -173.21603 9.21552 2.65161 -174.09254 868.81527
|
|
1260.0000 -181.26606 -173.08577 8.18029 2.74864 -172.36691 917.10278
|
|
1265.0000 -181.65188 -174.31004 7.34184 2.68480 -173.50230 887.73260
|
|
1270.0000 -183.85098 -174.43913 9.41185 2.66554 -173.84486 904.46607
|
|
1275.0000 -182.07870 -174.08865 7.99006 2.65488 -174.03439 899.35908
|
|
1280.0000 -180.06605 -171.17717 8.88888 2.70192 -173.19782 897.94638
|
|
1285.0000 -179.88073 -172.50660 7.37413 2.77627 -171.87556 950.62965
|
|
1290.0000 -179.84426 -170.45311 9.39115 2.75398 -172.27193 942.64155
|
|
1295.0000 -180.51393 -171.23426 9.27967 2.81900 -171.11565 966.58092
|
|
1300.0000 -182.94617 -173.50799 9.43818 2.77639 -171.87330 942.83950
|
|
1305.0000 -181.35228 -172.19972 9.15256 2.73616 -172.58888 904.29341
|
|
1310.0000 -181.16787 -172.84345 8.32443 2.72612 -172.76746 942.17027
|
|
1315.0000 -180.92763 -171.98251 8.94512 2.75793 -172.20173 926.77374
|
|
1320.0000 -182.33650 -173.53118 8.80531 2.73702 -172.57358 906.33224
|
|
1325.0000 -181.65968 -173.25944 8.40025 2.68753 -173.45369 869.40158
|
|
1330.0000 -182.43329 -174.15220 8.28109 2.68414 -173.51396 875.77300
|
|
1335.0000 -180.83748 -171.49033 9.34715 2.73761 -172.56310 899.05992
|
|
1340.0000 -182.29235 -172.43522 9.85714 2.76696 -172.04105 958.51724
|
|
1345.0000 -180.44180 -171.89891 8.54289 2.76337 -172.10491 920.27493
|
|
1350.0000 -180.54350 -171.51059 9.03291 2.75503 -172.25327 937.05613
|
|
1355.0000 -183.24783 -174.26928 8.97855 2.66580 -173.84023 853.76887
|
|
1360.0000 -179.93622 -170.41621 9.52001 2.69531 -173.31528 880.39395
|
|
1365.0000 -181.80668 -173.84018 7.96650 2.77748 -171.85407 924.34908
|
|
1370.0000 -183.21402 -173.68040 9.53362 2.69398 -173.33905 872.54207
|
|
1375.0000 -180.76210 -172.65899 8.10312 2.68038 -173.58090 873.52675
|
|
1380.0000 -181.16543 -173.25829 7.90714 2.74553 -172.42229 911.10896
|
|
1385.0000 -180.45612 -171.62288 8.83323 2.73525 -172.60506 913.95722
|
|
1390.0000 -180.75699 -169.42833 11.32867 2.83099 -170.90228 982.21107
|
|
1395.0000 -181.88387 -171.41527 10.46860 2.85206 -170.52765 1015.30258
|
|
1400.0000 -182.18789 -173.14199 9.04590 2.75894 -172.18370 945.66206
|
|
1405.0000 -180.22722 -172.03465 8.19256 2.67608 -173.65737 890.64131
|
|
1410.0000 -181.49969 -172.27659 9.22310 2.75678 -172.22210 907.71890
|
|
1415.0000 -181.30400 -172.60653 8.69747 2.75796 -172.20112 933.00158
|
|
1420.0000 -182.06223 -173.05877 9.00346 2.78788 -171.66910 947.53294
|
|
1425.0000 -182.20245 -173.25124 8.95121 2.69579 -173.30676 880.48168
|
|
1430.0000 -180.70867 -171.26309 9.44558 2.70906 -173.07089 893.72258
|
|
1435.0000 -181.07956 -173.31420 7.76536 2.77591 -171.88201 934.41574
|
|
1440.0000 -182.28689 -174.42965 7.85724 2.70795 -173.09061 914.26150
|
|
1445.0000 -181.52839 -172.18075 9.34764 2.68628 -173.47597 892.17684
|
|
1450.0000 -180.01816 -171.52930 8.48886 2.75837 -172.19381 952.95975
|
|
1455.0000 -181.70214 -174.14406 7.55808 2.72046 -172.86803 907.53969
|
|
1460.0000 -181.67238 -172.43853 9.23385 2.70230 -173.19112 906.44021
|
|
1465.0000 -179.75524 -170.99936 8.75589 2.77562 -171.88711 943.67153
|
|
1470.0000 -179.93393 -171.69283 8.24110 2.78024 -171.80490 928.33102
|
|
1475.0000 -182.41448 -173.45254 8.96194 2.72253 -172.83128 918.33860
|
|
1480.0000 -182.60554 -174.21077 8.39477 2.70304 -173.17793 904.89905
|
|
1485.0000 -180.49250 -173.14697 7.34553 2.62365 -174.58982 847.82318
|
|
1490.0000 -181.15784 -170.78878 10.36907 2.72324 -172.81871 911.36885
|
|
1495.0000 -181.82608 -171.06878 10.75730 2.77058 -171.97668 927.90537
|
|
1500.0000 -179.00300 -170.02030 8.98269 2.82743 -170.96561 965.43517
|
|
MELTING PROCESS: loop number 7 T-loop= 1009.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1009.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.98212 5.16331 1.34886
|
|
force_rgl> df(natom) -3.70365 1.59763 0.82283
|
|
1505.0000 -179.35980 -169.72352 9.63628 2.86724 -170.25775 995.35438
|
|
1510.0000 -179.62287 -168.94368 10.67919 2.92346 -169.25791 999.78177
|
|
1515.0000 -180.05030 -169.64898 10.40131 2.93179 -169.10963 1042.77957
|
|
1520.0000 -179.77206 -170.47791 9.29415 2.92449 -169.23950 1042.22595
|
|
1525.0000 -180.91906 -172.90186 8.01719 2.84286 -170.69132 990.82316
|
|
1530.0000 -178.54331 -168.90185 9.64146 2.81399 -171.20469 963.60230
|
|
1535.0000 -176.02831 -165.86634 10.16197 3.06175 -166.79837 1076.23051
|
|
1540.0000 -178.72047 -168.94933 9.77114 2.98373 -168.18603 1080.21442
|
|
1545.0000 -180.17324 -169.74829 10.42495 2.90586 -169.57084 1023.73456
|
|
1550.0000 -180.58229 -170.31588 10.26641 2.87390 -170.13917 1025.25081
|
|
1555.0000 -178.28654 -169.53654 8.75000 2.94713 -168.83695 1036.41939
|
|
1560.0000 -180.49089 -170.65077 9.84011 2.82904 -170.93711 983.92117
|
|
1565.0000 -180.36114 -172.08875 8.27239 2.76716 -172.03752 914.18169
|
|
1570.0000 -181.25364 -171.95439 9.29925 2.80255 -171.40816 966.90369
|
|
1575.0000 -179.70040 -169.25034 10.45006 2.82411 -171.02464 1000.79357
|
|
1580.0000 -179.86706 -171.06114 8.80591 2.88596 -169.92466 1010.41199
|
|
1585.0000 -178.50436 -168.56978 9.93458 2.90651 -169.55930 1026.30590
|
|
1590.0000 -178.17595 -167.36248 10.81347 3.01996 -167.54158 1103.20614
|
|
1595.0000 -180.32065 -169.60413 10.71652 2.97619 -168.32007 1068.28519
|
|
1600.0000 -179.77278 -170.06274 9.71004 2.84199 -170.70667 978.68983
|
|
1605.0000 -178.84301 -168.44464 10.39837 2.91080 -169.48289 1043.51697
|
|
1610.0000 -179.63518 -168.19768 11.43749 2.97698 -168.30593 1086.09984
|
|
1615.0000 -178.38554 -169.86327 8.52227 2.92154 -169.29205 1041.17388
|
|
1620.0000 -180.01725 -169.56186 10.45539 2.87984 -170.03356 1001.44769
|
|
1625.0000 -180.87404 -171.73052 9.14352 2.85566 -170.46359 1001.59820
|
|
1630.0000 -179.29842 -169.26145 10.03698 2.85443 -170.48552 992.01112
|
|
1635.0000 -178.94348 -168.44324 10.50024 2.98700 -168.12780 1045.95766
|
|
1640.0000 -178.56454 -169.90613 8.65841 2.90067 -169.66305 1027.46983
|
|
1645.0000 -180.99660 -171.87450 9.12210 2.81667 -171.15695 956.44630
|
|
1650.0000 -179.51120 -169.76093 9.75027 2.82333 -171.03867 960.62030
|
|
1655.0000 -179.33323 -169.56095 9.77228 2.91806 -169.35380 1031.68987
|
|
1660.0000 -178.69510 -169.53389 9.16121 2.95055 -168.77605 1025.63769
|
|
1665.0000 -180.54521 -171.90369 8.64152 2.85779 -170.42574 988.99161
|
|
1670.0000 -180.02945 -170.43154 9.59791 2.81882 -171.11883 971.33411
|
|
1675.0000 -180.74525 -172.48816 8.25709 2.83646 -170.80499 1008.97713
|
|
1680.0000 -179.92338 -170.67033 9.25306 2.74654 -172.40419 928.31952
|
|
1685.0000 -180.13881 -170.75079 9.38802 2.87778 -170.07019 998.95807
|
|
1690.0000 -181.21686 -171.18834 10.02853 2.84493 -170.65449 970.87664
|
|
1695.0000 -176.42435 -168.47726 7.94709 2.82894 -170.93886 951.55470
|
|
1700.0000 -181.53185 -169.84525 11.68660 2.90336 -169.61530 1041.16256
|
|
1705.0000 -178.59322 -167.34659 11.24663 2.95599 -168.67926 1056.25889
|
|
1710.0000 -179.14379 -169.67244 9.47135 2.93095 -169.12460 1037.44964
|
|
1715.0000 -178.73006 -170.28891 8.44115 2.88220 -169.99163 1008.75719
|
|
1720.0000 -181.51917 -171.88625 9.63292 2.83273 -170.87147 988.54401
|
|
1725.0000 -180.74809 -170.76804 9.98005 2.84011 -170.74014 954.34182
|
|
1730.0000 -181.65683 -171.24658 10.41025 2.81986 -171.10036 972.40388
|
|
1735.0000 -179.83195 -170.61987 9.21208 2.79078 -171.61741 941.78960
|
|
1740.0000 -181.33494 -171.48565 9.84929 2.82729 -170.96822 975.03546
|
|
1745.0000 -177.68724 -168.05557 9.63166 2.89596 -169.74685 1024.02570
|
|
1750.0000 -181.46657 -170.81517 10.65139 2.96280 -168.55823 1051.25610
|
|
MELTING PROCESS: loop number 8 T-loop= 1109.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1109.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.06257 1.95038 1.32130
|
|
force_rgl> df(natom) -3.21229 5.10981 -1.23376
|
|
1755.0000 -177.90699 -168.13125 9.77575 2.90270 -169.62699 1025.16394
|
|
1760.0000 -177.07575 -164.74569 12.33006 3.07247 -166.60772 1130.66487
|
|
1765.0000 -176.42099 -165.17763 11.24335 3.20478 -164.25471 1272.26833
|
|
1770.0000 -176.64978 -165.61707 11.03270 3.16490 -164.96388 1207.33241
|
|
1775.0000 -179.86969 -169.43126 10.43843 2.99919 -167.91097 1119.37090
|
|
1780.0000 -178.67526 -168.99564 9.67961 2.93380 -169.07396 1053.65092
|
|
1785.0000 -177.57063 -167.02875 10.54188 3.03109 -167.34374 1107.06653
|
|
1790.0000 -179.68110 -168.56918 11.11192 3.02923 -167.37673 1103.43224
|
|
1795.0000 -177.25184 -166.00095 11.25089 3.02991 -167.36460 1065.54782
|
|
1800.0000 -177.52173 -165.26237 12.25936 3.11674 -165.82040 1162.31621
|
|
1805.0000 -176.70207 -165.94000 10.76207 3.14791 -165.26618 1173.40837
|
|
1810.0000 -177.17560 -166.13140 11.04420 3.11614 -165.83102 1161.19098
|
|
1815.0000 -178.22695 -167.26776 10.95919 3.05740 -166.87581 1125.51137
|
|
1820.0000 -177.25777 -168.25031 9.00746 3.09882 -166.13921 1115.53693
|
|
1825.0000 -179.96245 -168.06920 11.89325 3.00587 -167.79220 1083.13769
|
|
1830.0000 -179.74419 -169.85388 9.89031 2.97183 -168.39760 1059.45370
|
|
1835.0000 -178.82310 -166.27535 12.54775 2.97819 -168.28442 1089.09605
|
|
1840.0000 -179.54910 -170.25676 9.29234 2.95014 -168.78328 1066.85878
|
|
1845.0000 -178.40554 -167.26667 11.13887 2.97242 -168.38708 1068.42466
|
|
1850.0000 -178.85328 -168.90385 9.94943 3.00129 -167.87362 1067.49435
|
|
1855.0000 -177.82251 -168.77546 9.04705 2.93025 -169.13698 1034.29239
|
|
1860.0000 -178.65938 -168.75425 9.90513 2.99084 -168.05953 1077.91156
|
|
1865.0000 -178.40286 -169.52988 8.87298 2.98649 -168.13693 1083.23794
|
|
1870.0000 -179.33516 -168.87345 10.46171 2.90884 -169.51784 1001.06999
|
|
1875.0000 -177.04915 -168.18886 8.86029 2.99389 -168.00533 1088.63759
|
|
1880.0000 -178.02111 -167.72750 10.29360 3.00628 -167.78491 1102.11243
|
|
1885.0000 -177.62244 -166.64256 10.97988 3.02810 -167.39681 1092.29945
|
|
1890.0000 -177.04376 -166.57333 10.47042 3.11474 -165.85595 1150.01560
|
|
1895.0000 -176.85607 -167.19559 9.66048 3.04429 -167.10885 1108.22860
|
|
1900.0000 -178.21591 -165.57007 12.64584 3.06362 -166.76507 1105.32434
|
|
1905.0000 -177.65479 -167.60801 10.04678 3.09886 -166.13851 1131.01660
|
|
1910.0000 -176.48812 -166.05567 10.43245 3.12186 -165.72938 1205.17010
|
|
1915.0000 -176.39202 -164.84220 11.54982 3.12145 -165.73659 1145.07516
|
|
1920.0000 -178.25690 -164.79023 13.46667 3.12947 -165.59396 1186.75506
|
|
1925.0000 -174.76291 -163.56336 11.19956 3.21363 -164.09731 1239.55745
|
|
1930.0000 -179.76843 -167.05808 12.71035 3.08497 -166.38547 1121.87444
|
|
1935.0000 -178.70049 -167.59319 11.10730 3.01705 -167.59331 1110.36202
|
|
1940.0000 -177.19452 -165.60220 11.59232 3.01599 -167.61214 1091.28907
|
|
1945.0000 -178.72394 -167.54722 11.17672 3.08546 -166.37666 1141.36629
|
|
1950.0000 -176.93223 -167.72558 9.20665 3.01863 -167.56523 1070.52332
|
|
1955.0000 -178.57438 -167.79404 10.78034 2.98728 -168.12287 1066.42178
|
|
1960.0000 -178.00099 -166.90322 11.09777 3.09571 -166.19448 1160.30955
|
|
1965.0000 -178.90199 -167.95966 10.94233 3.01708 -167.59291 1120.29853
|
|
1970.0000 -177.94166 -166.20833 11.73333 3.05989 -166.83149 1125.51422
|
|
1975.0000 -177.92560 -164.87283 13.05276 3.03123 -167.34110 1121.24894
|
|
1980.0000 -178.04032 -165.73192 12.30840 3.20712 -164.21303 1227.69312
|
|
1985.0000 -179.35811 -168.89603 10.46208 3.08821 -166.32775 1141.14592
|
|
1990.0000 -178.28411 -166.88142 11.40269 2.96959 -168.43737 1080.49031
|
|
1995.0000 -176.82739 -166.74735 10.08003 3.06282 -166.77930 1135.71509
|
|
2000.0000 -176.93053 -164.32760 12.60293 3.16931 -164.88544 1177.28300
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 18.4310117 [s].
|
|
main_MD> Deallocating global variables
|