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_85.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 = 85 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: 85 8500
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main_MD> Size of nv and nvoiz: 85 8500
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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 = 85
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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> 7.7579835315893075E-002 4.2919095204743652E-004 4.6956060150049064E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31508018243545954 0.31974235851903787 0.30215801291884564 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8719722439997878E-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) 2.88955 -0.43128 -0.15807
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force_rgl> df(natom) -0.41705 -1.01565 1.03704
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preparo> THERMALIZATION PROCESS AT 304.58672452501185
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -216.10778910154301 2.8824021147862506 -218.99019121632926 3.7806342471129211E-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= 404.00000000000000
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main_MD> interactions number 1 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) -3.70696 -2.42880 -3.02817
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force_rgl> df(natom) -0.26868 -1.77114 0.45575
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5.0000 -218.19228 -214.20274 3.98954 1.85878 -214.81586 343.46868
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10.0000 -217.66842 -213.22782 4.44061 1.90833 -213.85788 377.95585
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15.0000 -217.81627 -212.95563 4.86064 1.95266 -213.00091 437.86858
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20.0000 -217.81761 -213.11859 4.69902 1.93560 -213.33077 424.69251
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25.0000 -218.40361 -214.07793 4.32568 1.91667 -213.69669 406.85739
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30.0000 -218.76632 -213.80510 4.96121 1.87952 -214.41489 375.08639
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35.0000 -218.63082 -213.55365 5.07717 1.90825 -213.85951 401.47704
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40.0000 -218.14848 -213.71888 4.42959 1.90417 -213.93837 396.31904
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45.0000 -217.86307 -213.17450 4.68857 1.91972 -213.63781 410.54193
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50.0000 -218.43742 -213.97474 4.46268 1.91934 -213.64519 406.26044
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55.0000 -218.29371 -213.55633 4.73739 1.88789 -214.25319 386.95749
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60.0000 -217.53800 -213.35357 4.18444 1.94615 -213.12684 434.11523
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65.0000 -217.88823 -213.35678 4.53145 1.95678 -212.92132 442.08228
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70.0000 -217.27671 -212.20555 5.07116 1.95723 -212.91255 434.93161
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75.0000 -217.87098 -213.07665 4.79433 1.97948 -212.48255 456.25152
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80.0000 -217.29548 -213.06819 4.22728 1.93024 -213.43438 417.27922
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85.0000 -218.22631 -213.72518 4.50113 1.94761 -213.09850 433.98330
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90.0000 -218.10045 -213.53338 4.56707 1.91649 -213.70011 410.85226
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95.0000 -217.81012 -213.63452 4.17560 1.92097 -213.61368 412.01190
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100.0000 -218.11965 -213.63303 4.48662 1.90769 -213.87029 397.73648
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105.0000 -217.99550 -213.64594 4.34955 1.92216 -213.59066 412.94434
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110.0000 -218.49107 -213.70903 4.78204 1.90783 -213.86765 402.18017
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115.0000 -218.79176 -214.52452 4.26724 1.87924 -214.42041 374.74324
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120.0000 -219.37953 -214.73820 4.64133 1.87222 -214.55606 374.61141
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125.0000 -218.67513 -214.00054 4.67459 1.89583 -214.09961 395.22596
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130.0000 -218.50873 -214.23336 4.27537 1.89556 -214.10490 396.56117
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135.0000 -219.04492 -214.20512 4.83981 1.90253 -213.97017 392.43284
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140.0000 -218.55745 -214.16084 4.39662 1.88881 -214.23529 386.61513
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145.0000 -218.43286 -213.73927 4.69359 1.90194 -213.98149 399.33051
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150.0000 -218.38714 -213.69360 4.69354 1.91669 -213.69630 405.99815
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155.0000 -217.45024 -213.09861 4.35163 1.91383 -213.75166 408.13156
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160.0000 -218.11678 -213.92599 4.19079 1.90088 -214.00193 397.63579
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165.0000 -218.69894 -214.51914 4.17980 1.88472 -214.31436 383.64946
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170.0000 -218.54286 -214.77113 3.77173 1.86829 -214.63198 372.31058
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175.0000 -218.70149 -214.35224 4.34925 1.89736 -214.07008 395.38059
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180.0000 -218.88973 -214.08561 4.80412 1.87987 -214.40805 384.83211
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185.0000 -218.17407 -213.19348 4.98059 1.90711 -213.88151 393.44360
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190.0000 -218.41729 -213.45761 4.95968 1.94846 -213.08223 431.58958
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195.0000 -218.18288 -214.75255 3.43033 1.87960 -214.41337 378.26830
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200.0000 -218.15150 -213.53850 4.61300 1.87581 -214.48671 372.40350
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205.0000 -217.36389 -213.23534 4.12855 1.91615 -213.70678 404.95873
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210.0000 -217.23962 -212.74136 4.49826 1.94208 -213.20547 424.91676
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215.0000 -218.04083 -213.13520 4.90563 1.94746 -213.10157 431.32019
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220.0000 -218.18989 -213.61117 4.57872 1.92768 -213.48386 414.07006
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225.0000 -217.92150 -213.17970 4.74180 1.93505 -213.34147 419.82755
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230.0000 -218.33140 -213.34927 4.98213 1.93752 -213.29362 425.01843
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235.0000 -218.03656 -214.12088 3.91569 1.91891 -213.65339 405.48734
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240.0000 -217.30894 -213.44062 3.86832 1.89909 -214.03666 383.03738
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245.0000 -217.90370 -212.72776 5.17594 1.94950 -213.06207 421.39179
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250.0000 -217.35023 -213.01857 4.33166 1.93827 -213.27906 413.93393
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MELTING PROCESS: loop number 2 T-loop= 504.00000000000000
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main_MD> interactions number 2 at Temperature= 504.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.04278 0.71589 -3.90229
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force_rgl> df(natom) -0.67148 2.08438 -0.74029
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255.0000 -216.36999 -211.08569 5.28430 2.00437 -212.00139 462.91966
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260.0000 -217.07879 -211.73757 5.34122 2.02292 -211.64268 482.13670
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265.0000 -217.22592 -211.43390 5.79203 2.02728 -211.55849 495.06853
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270.0000 -215.58650 -209.37266 6.21385 2.10303 -210.09396 535.45406
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275.0000 -214.08454 -208.43484 5.64969 2.16591 -208.87836 527.09665
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280.0000 -214.38355 -208.22881 6.15474 2.16139 -208.96575 515.39730
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285.0000 -213.82746 -207.56126 6.26619 2.21951 -207.84227 545.03041
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290.0000 -214.76509 -209.34717 5.41792 2.16724 -208.85262 489.47219
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295.0000 -214.16620 -208.56921 5.59699 2.18064 -208.59368 524.36300
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300.0000 -214.87551 -208.87305 6.00246 2.17099 -208.78015 524.08235
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305.0000 -214.69121 -209.46801 5.22320 2.12965 -209.57937 494.90981
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310.0000 -215.00039 -210.32642 4.67397 2.11315 -209.89825 486.01848
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315.0000 -215.37875 -209.57120 5.80755 2.10694 -210.01848 486.26668
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320.0000 -214.96831 -209.51435 5.45396 2.11251 -209.91064 494.75119
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325.0000 -215.97047 -210.44271 5.52775 2.12134 -209.73995 516.30078
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330.0000 -214.36114 -209.56227 4.79887 2.13345 -209.50591 520.52544
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335.0000 -215.27221 -209.82621 5.44600 2.10012 -210.15023 493.89124
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340.0000 -215.13777 -209.70759 5.43018 2.11100 -209.93993 520.01555
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345.0000 -215.02019 -209.03304 5.98715 2.16047 -208.98348 536.19677
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350.0000 -214.14784 -208.50676 5.64108 2.18688 -208.47308 540.96182
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355.0000 -214.41112 -208.48376 5.92736 2.18918 -208.42852 543.15430
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360.0000 -213.10911 -207.92638 5.18273 2.20045 -208.21060 526.56727
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365.0000 -213.58438 -208.12560 5.45878 2.23511 -207.54068 546.94003
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370.0000 -214.56211 -208.93918 5.62294 2.21169 -207.99334 539.26658
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375.0000 -214.23546 -207.91559 6.31987 2.19802 -208.25771 550.70195
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380.0000 -214.17101 -209.22903 4.94198 2.16453 -208.90502 516.07742
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385.0000 -215.00757 -210.15552 4.85206 2.12388 -209.69089 486.79409
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390.0000 -215.51803 -208.85279 6.66523 2.15714 -209.04793 518.08560
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395.0000 -215.16974 -209.65259 5.51715 2.15616 -209.06693 518.98332
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400.0000 -215.79912 -210.63443 5.16469 2.08828 -210.37915 487.32511
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405.0000 -215.67245 -209.92776 5.74468 2.10131 -210.12721 482.74638
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410.0000 -215.55184 -210.07470 5.47714 2.09260 -210.29570 492.95718
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415.0000 -216.53007 -210.27087 6.25920 2.11202 -209.92020 507.33139
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420.0000 -215.33843 -210.65655 4.68188 2.08400 -210.46180 490.98063
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425.0000 -215.86121 -210.22081 5.64040 2.08237 -210.49332 490.19167
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430.0000 -215.14034 -209.87195 5.26838 2.12149 -209.73711 519.40339
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435.0000 -215.85307 -210.55361 5.29946 2.08301 -210.48109 494.71026
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440.0000 -216.35386 -210.88908 5.46478 2.08152 -210.50975 494.77828
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445.0000 -215.82266 -210.28685 5.53581 2.06154 -210.89598 475.27863
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450.0000 -217.16258 -212.02238 5.14020 2.08216 -210.49751 505.70654
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455.0000 -216.32734 -211.47308 4.85425 2.00555 -211.97856 459.76917
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460.0000 -216.35344 -211.40425 4.94919 2.03737 -211.36334 470.46598
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465.0000 -215.32279 -210.26174 5.06105 2.04328 -211.24900 464.96623
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470.0000 -215.74516 -210.46976 5.27540 2.12352 -209.69788 542.31518
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475.0000 -214.52224 -208.82799 5.69426 2.11441 -209.87405 515.98181
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480.0000 -215.68765 -209.88769 5.79996 2.13427 -209.49007 534.34786
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485.0000 -215.01107 -208.81928 6.19179 2.12634 -209.64339 530.97343
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490.0000 -215.69889 -209.83040 5.86849 2.15525 -209.08440 555.35858
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495.0000 -215.13747 -210.94365 4.19381 2.06710 -210.78857 479.45001
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500.0000 -216.24258 -211.02867 5.21391 2.07174 -210.69896 473.81958
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MELTING PROCESS: loop number 3 T-loop= 604.00000000000000
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main_MD> interactions number 3 at Temperature= 604.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.31819 1.67385 3.68550
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force_rgl> df(natom) 0.08160 -1.30907 -1.94529
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505.0000 -214.92728 -209.46879 5.45849 2.08967 -210.35225 498.52035
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510.0000 -215.00993 -208.25347 6.75647 2.18080 -208.59052 551.39864
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515.0000 -214.52370 -206.81608 7.70763 2.27156 -206.83601 620.92968
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520.0000 -213.59785 -207.37447 6.22338 2.22756 -207.68661 564.98590
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525.0000 -213.39261 -207.22934 6.16328 2.27450 -206.77916 586.88138
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530.0000 -213.48527 -206.74483 6.74044 2.26148 -207.03074 604.64305
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535.0000 -213.26512 -206.82365 6.44147 2.26155 -207.02949 577.74838
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540.0000 -213.52227 -206.95198 6.57028 2.29453 -206.39190 619.63234
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545.0000 -212.13705 -205.37597 6.76108 2.31085 -206.07638 627.06361
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550.0000 -213.09770 -206.81897 6.27873 2.33262 -205.65553 610.63483
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555.0000 -213.65711 -206.41357 7.24354 2.29072 -206.46547 612.97416
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560.0000 -212.64577 -206.25591 6.38986 2.26481 -206.96652 612.59761
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565.0000 -212.57697 -205.31278 7.26420 2.34383 -205.43881 648.38325
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570.0000 -213.90896 -206.56295 7.34601 2.31192 -206.05580 639.22674
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575.0000 -213.38373 -206.67928 6.70445 2.28125 -206.64855 605.57375
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580.0000 -213.62974 -207.07601 6.55373 2.30833 -206.12519 610.10674
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585.0000 -213.84056 -208.86464 4.97592 2.23062 -207.62741 566.43253
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590.0000 -213.63382 -207.28559 6.34823 2.23184 -207.60375 575.86767
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595.0000 -213.18156 -207.12580 6.05576 2.24938 -207.26478 563.26007
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600.0000 -212.19914 -205.62206 6.57708 2.28210 -206.63212 580.26717
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605.0000 -211.94864 -204.90462 7.04402 2.35031 -205.31359 638.76443
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610.0000 -212.97676 -207.20006 5.77671 2.28589 -206.55891 598.33853
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615.0000 -213.52472 -207.21360 6.31112 2.27342 -206.79991 574.46664
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620.0000 -213.68262 -207.13421 6.54842 2.26103 -207.03959 578.67461
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625.0000 -213.15473 -206.19162 6.96311 2.29188 -206.44317 596.59429
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630.0000 -212.06080 -205.97230 6.08850 2.27420 -206.78500 585.17697
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635.0000 -212.99171 -206.53951 6.45220 2.30787 -206.13398 606.48284
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640.0000 -213.12126 -206.73242 6.38885 2.26414 -206.97942 589.57091
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645.0000 -214.23279 -208.16427 6.06851 2.24351 -207.37816 584.48412
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650.0000 -214.70528 -208.54394 6.16134 2.21053 -208.01569 570.31769
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655.0000 -213.47799 -206.54456 6.93343 2.25111 -207.23122 618.09439
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660.0000 -212.04812 -205.82029 6.22783 2.30649 -206.16073 638.04987
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665.0000 -212.50560 -206.54988 5.95571 2.28987 -206.48205 600.28838
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670.0000 -212.82391 -206.30847 6.51544 2.32565 -205.79020 617.58264
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675.0000 -212.79906 -206.94885 5.85021 2.30742 -206.14275 612.57364
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680.0000 -213.65840 -207.89450 5.76390 2.20960 -208.03369 542.90243
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685.0000 -212.86527 -206.50729 6.35799 2.24739 -207.30324 573.10928
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690.0000 -212.93436 -204.48440 8.44996 2.35973 -205.13146 654.31109
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695.0000 -212.57743 -205.57963 6.99780 2.36234 -205.08094 646.76745
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700.0000 -212.58979 -205.88098 6.70881 2.33428 -205.62343 638.50064
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705.0000 -215.11241 -208.60329 6.50912 2.23210 -207.59887 556.53715
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710.0000 -213.44271 -207.50243 5.94027 2.20957 -208.03439 547.89195
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715.0000 -211.67261 -205.26212 6.41049 2.29479 -206.38688 604.03506
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720.0000 -212.56488 -205.27441 7.29046 2.33227 -205.66239 620.53570
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725.0000 -211.83297 -205.91445 5.91852 2.32028 -205.89407 634.24641
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730.0000 -212.85286 -206.24771 6.60515 2.28918 -206.49537 613.52436
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735.0000 -212.98219 -206.92134 6.06085 2.28218 -206.63068 595.37287
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740.0000 -212.66734 -205.84579 6.82155 2.32497 -205.80342 622.14752
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745.0000 -212.98997 -205.98481 7.00515 2.28745 -206.52882 614.64640
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750.0000 -212.75224 -206.99686 5.75538 2.28379 -206.59945 592.12772
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MELTING PROCESS: loop number 4 T-loop= 704.00000000000000
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main_MD> interactions number 4 at Temperature= 704.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.98253 -2.15131 -1.13214
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force_rgl> df(natom) 0.89369 -0.75646 0.84633
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755.0000 -210.95713 -204.24198 6.71515 2.36965 -204.93964 651.00948
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760.0000 -210.96033 -202.78908 8.17125 2.44241 -203.53312 695.01298
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765.0000 -210.21783 -201.57876 8.63906 2.50810 -202.26323 730.56056
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770.0000 -210.20339 -202.01972 8.18367 2.50246 -202.37226 739.17262
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775.0000 -210.08159 -201.37074 8.71085 2.56966 -201.07296 785.98803
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780.0000 -210.96840 -201.87968 9.08872 2.52212 -201.99219 723.14822
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785.0000 -211.33035 -203.78140 7.54896 2.47397 -202.92302 715.39704
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790.0000 -211.75560 -204.80776 6.94783 2.37504 -204.83537 654.16525
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795.0000 -210.86274 -203.16896 7.69377 2.39782 -204.39508 660.85056
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800.0000 -211.90048 -203.88569 8.01479 2.45367 -203.31529 683.68832
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805.0000 -209.37950 -201.89499 7.48451 2.45191 -203.34944 716.79417
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810.0000 -210.97808 -203.68181 7.29626 2.49356 -202.54418 715.82103
|
|
815.0000 -210.64408 -203.16735 7.47673 2.45782 -203.23506 718.11749
|
|
820.0000 -211.45325 -202.94205 8.51120 2.47506 -202.90195 709.24554
|
|
825.0000 -210.44329 -201.68306 8.76022 2.52194 -201.99553 752.91661
|
|
830.0000 -210.38056 -202.97402 7.40654 2.53030 -201.83398 752.91300
|
|
835.0000 -212.79146 -204.81916 7.97230 2.45120 -203.36304 704.06010
|
|
840.0000 -211.43129 -203.59071 7.84058 2.41750 -204.01468 680.93248
|
|
845.0000 -212.13080 -203.99081 8.13999 2.39957 -204.36129 675.85545
|
|
850.0000 -210.03908 -201.87363 8.16545 2.49831 -202.45234 715.35094
|
|
855.0000 -210.22167 -202.08489 8.13678 2.51286 -202.17114 739.68323
|
|
860.0000 -210.74407 -202.69526 8.04881 2.47614 -202.88098 719.50934
|
|
865.0000 -212.24611 -203.20279 9.04333 2.46462 -203.10361 720.31806
|
|
870.0000 -212.27221 -205.48800 6.78421 2.41289 -204.10383 693.91856
|
|
875.0000 -211.57679 -204.06739 7.50940 2.39103 -204.52628 677.38569
|
|
880.0000 -211.32507 -204.31205 7.01301 2.42115 -203.94411 676.33772
|
|
885.0000 -210.97336 -203.56567 7.40770 2.42244 -203.91908 681.19548
|
|
890.0000 -212.19157 -204.08243 8.10914 2.39898 -204.37264 669.36500
|
|
895.0000 -210.66294 -203.49233 7.17062 2.43281 -203.71865 688.81588
|
|
900.0000 -212.40506 -205.38226 7.02280 2.43982 -203.58313 688.62091
|
|
905.0000 -211.21086 -203.77204 7.43882 2.42443 -203.88059 689.45644
|
|
910.0000 -211.61474 -204.48177 7.13297 2.42736 -203.82401 680.59848
|
|
915.0000 -211.46771 -205.28429 6.18342 2.34719 -205.37391 637.69451
|
|
920.0000 -211.14539 -203.45949 7.68590 2.38578 -204.62791 658.36204
|
|
925.0000 -211.20658 -203.20134 8.00524 2.43541 -203.66837 686.44335
|
|
930.0000 -210.49751 -201.74205 8.75546 2.52163 -202.00148 750.32231
|
|
935.0000 -210.61357 -203.15356 7.46000 2.47474 -202.90806 702.71179
|
|
940.0000 -210.58604 -202.82619 7.75985 2.49193 -202.57570 726.20761
|
|
945.0000 -209.42717 -202.21333 7.21384 2.52664 -201.90463 751.86486
|
|
950.0000 -210.73773 -203.42516 7.31256 2.47508 -202.90145 735.90594
|
|
955.0000 -211.38604 -203.58126 7.80478 2.43089 -203.75574 704.96552
|
|
960.0000 -211.65027 -202.84840 8.80187 2.45740 -203.24318 723.71494
|
|
965.0000 -210.15828 -202.91990 7.23838 2.47368 -202.92862 726.10205
|
|
970.0000 -211.98687 -203.65386 8.33302 2.45011 -203.38415 695.41796
|
|
975.0000 -211.51234 -203.84154 7.67080 2.41084 -204.14331 690.99664
|
|
980.0000 -212.66748 -204.10779 8.55969 2.39423 -204.46439 680.88228
|
|
985.0000 -211.20754 -202.66116 8.54638 2.42388 -203.89127 700.19628
|
|
990.0000 -209.77967 -201.33890 8.44077 2.51690 -202.09302 744.95060
|
|
995.0000 -210.00822 -202.86185 7.14637 2.54130 -201.62134 732.29603
|
|
1000.0000 -211.89969 -205.38435 6.51534 2.40938 -204.17166 664.03097
|
|
MELTING PROCESS: loop number 5 T-loop= 804.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 804.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.49826 1.71456 7.59695
|
|
force_rgl> df(natom) 4.46017 0.36573 -1.04969
|
|
1005.0000 -211.48329 -204.30943 7.17386 2.40444 -204.26716 674.31570
|
|
1010.0000 -210.86479 -201.92625 8.93855 2.42465 -203.87643 678.04414
|
|
1015.0000 -209.58534 -201.77615 7.80919 2.50087 -202.40297 738.75717
|
|
1020.0000 -208.08046 -198.01528 10.06518 2.66280 -199.27237 851.09597
|
|
1025.0000 -208.23030 -198.76336 9.46694 2.72562 -198.05810 876.88764
|
|
1030.0000 -209.10798 -200.60439 8.50359 2.68271 -198.88762 829.72967
|
|
1035.0000 -208.71510 -198.98855 9.72655 2.57844 -200.90340 775.20507
|
|
1040.0000 -208.54343 -199.55734 8.98609 2.66711 -199.18919 819.68226
|
|
1045.0000 -206.64357 -197.06616 9.57741 2.71721 -198.22059 880.18705
|
|
1050.0000 -208.25316 -198.97511 9.27806 2.70569 -198.44323 849.87610
|
|
1055.0000 -209.31719 -199.11935 10.19783 2.68280 -198.88579 845.77107
|
|
1060.0000 -209.18987 -199.48200 9.70788 2.63267 -199.85498 824.47402
|
|
1065.0000 -208.52050 -198.92778 9.59272 2.70734 -198.41137 869.27843
|
|
1070.0000 -208.07298 -199.28665 8.78633 2.65129 -199.49506 818.96366
|
|
1075.0000 -209.69209 -199.95066 9.74143 2.65511 -199.42120 821.22421
|
|
1080.0000 -209.06611 -200.61343 8.45268 2.61320 -200.23140 800.98807
|
|
1085.0000 -209.49450 -201.20396 8.29054 2.56894 -201.08694 777.10970
|
|
1090.0000 -209.93052 -200.23458 9.69594 2.60479 -200.39386 787.93126
|
|
1095.0000 -208.21325 -199.16535 9.04789 2.66176 -199.29260 829.94306
|
|
1100.0000 -210.52242 -200.72606 9.79636 2.61629 -200.17153 801.32087
|
|
1105.0000 -209.43418 -199.09057 10.34361 2.62696 -199.96528 817.11417
|
|
1110.0000 -208.14788 -199.36900 8.77888 2.68451 -198.85270 851.41410
|
|
1115.0000 -208.52780 -199.83498 8.69283 2.64236 -199.66756 811.79509
|
|
1120.0000 -208.98201 -200.69482 8.28719 2.62108 -200.07896 794.87486
|
|
1125.0000 -210.16429 -201.09323 9.07106 2.55793 -201.29991 748.31048
|
|
1130.0000 -207.83876 -198.46666 9.37210 2.60751 -200.34129 810.09426
|
|
1135.0000 -209.87238 -201.52611 8.34627 2.59847 -200.51612 798.11382
|
|
1140.0000 -210.28106 -202.51225 7.76882 2.48131 -202.78105 712.18629
|
|
1145.0000 -209.51626 -201.11593 8.40032 2.52711 -201.89567 763.89830
|
|
1150.0000 -209.85180 -202.02937 7.82243 2.52499 -201.93658 756.26937
|
|
1155.0000 -209.93443 -202.89631 7.03811 2.50927 -202.24051 738.07825
|
|
1160.0000 -209.14221 -202.06822 7.07399 2.49584 -202.50015 720.70014
|
|
1165.0000 -209.82849 -201.40292 8.42557 2.52595 -201.91799 744.92622
|
|
1170.0000 -209.13805 -200.38161 8.75644 2.56174 -201.22622 772.18445
|
|
1175.0000 -206.03520 -196.55239 9.48281 2.69416 -198.66619 869.44256
|
|
1180.0000 -210.74052 -200.52153 10.21899 2.73408 -197.89451 897.37433
|
|
1185.0000 -207.17758 -197.96689 9.21070 2.64477 -199.62104 829.59939
|
|
1190.0000 -209.31947 -201.47262 7.84685 2.66676 -199.19586 840.78764
|
|
1195.0000 -209.67989 -201.69274 7.98715 2.55777 -201.30286 768.85500
|
|
1200.0000 -210.55445 -201.21143 9.34302 2.55476 -201.36111 765.69280
|
|
1205.0000 -209.06003 -200.22298 8.83705 2.62018 -200.09647 814.22585
|
|
1210.0000 -209.01214 -198.76294 10.24920 2.63329 -199.84288 826.67850
|
|
1215.0000 -207.16937 -197.44704 9.72233 2.74603 -197.66338 881.18037
|
|
1220.0000 -208.21378 -200.36527 7.84852 2.67582 -199.02079 859.52877
|
|
1225.0000 -208.09638 -198.15157 9.94481 2.66581 -199.21423 838.27896
|
|
1230.0000 -207.77904 -197.38981 10.38923 2.71229 -198.31576 853.37430
|
|
1235.0000 -206.48411 -195.94087 10.54324 2.76872 -197.22489 872.93315
|
|
1240.0000 -207.80450 -198.90676 8.89774 2.76117 -197.37078 877.51193
|
|
1245.0000 -208.05447 -197.81019 10.24428 2.73181 -197.93839 864.77620
|
|
1250.0000 -208.64036 -198.70193 9.93843 2.73236 -197.92775 883.65990
|
|
MELTING PROCESS: loop number 6 T-loop= 904.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 904.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.01003 1.48162 0.88483
|
|
force_rgl> df(natom) 1.47124 -1.36822 3.12226
|
|
1255.0000 -208.25252 -198.44156 9.81096 2.70032 -198.54720 864.22071
|
|
1260.0000 -205.53213 -196.03850 9.49363 2.74994 -197.58791 895.70921
|
|
1265.0000 -207.49989 -197.32863 10.17126 2.75375 -197.51419 893.06415
|
|
1270.0000 -207.06628 -196.81284 10.25345 2.76349 -197.32599 877.46334
|
|
1275.0000 -206.14730 -196.90681 9.24049 2.78675 -196.87627 912.53851
|
|
1280.0000 -205.33216 -195.20795 10.12420 2.82011 -196.23138 921.55537
|
|
1285.0000 -205.74661 -195.55069 10.19592 2.86093 -195.44211 958.83799
|
|
1290.0000 -206.94229 -196.06399 10.87830 2.86014 -195.45744 969.43992
|
|
1295.0000 -206.97910 -196.92849 10.05061 2.78967 -196.81973 915.87127
|
|
1300.0000 -207.59350 -198.01748 9.57603 2.74202 -197.74092 906.86843
|
|
1305.0000 -207.49808 -198.41308 9.08500 2.73232 -197.92847 865.27119
|
|
1310.0000 -206.26703 -196.61072 9.65631 2.76789 -197.24078 895.50361
|
|
1315.0000 -206.33300 -196.37051 9.96249 2.79195 -196.77575 906.04048
|
|
1320.0000 -204.75232 -194.11607 10.63625 2.86291 -195.40384 966.84548
|
|
1325.0000 -205.70403 -195.36483 10.33920 2.92688 -194.16726 997.36718
|
|
1330.0000 -206.93080 -198.71972 8.21109 2.79009 -196.81165 900.24227
|
|
1335.0000 -208.33486 -198.05522 10.27964 2.69857 -198.58090 850.80808
|
|
1340.0000 -207.49514 -197.89354 9.60161 2.71481 -198.26707 859.54518
|
|
1345.0000 -206.95114 -197.07274 9.87840 2.74828 -197.61991 882.60979
|
|
1350.0000 -208.93216 -200.30851 8.62365 2.73336 -197.90843 835.30887
|
|
1355.0000 -207.36079 -197.42304 9.93774 2.67858 -198.96747 837.61068
|
|
1360.0000 -207.77320 -199.18345 8.58975 2.71703 -198.22400 858.08400
|
|
1365.0000 -209.44766 -199.96569 9.48197 2.66330 -199.26286 834.46202
|
|
1370.0000 -207.27360 -198.15850 9.11510 2.72119 -198.14373 864.55981
|
|
1375.0000 -205.49252 -194.43771 11.05481 2.82265 -196.18231 922.00224
|
|
1380.0000 -204.96954 -196.25370 8.71584 2.82591 -196.11924 937.66353
|
|
1385.0000 -205.87438 -194.74110 11.13328 2.82941 -196.05156 929.52965
|
|
1390.0000 -207.19178 -197.59362 9.59816 2.85134 -195.62756 945.28179
|
|
1395.0000 -207.32073 -196.97456 10.34617 2.79145 -196.78531 912.41599
|
|
1400.0000 -207.09349 -195.64259 11.45089 2.80135 -196.59405 914.93646
|
|
1405.0000 -205.87865 -194.37004 11.50861 2.88907 -194.89818 990.17096
|
|
1410.0000 -206.36379 -195.04436 11.31943 2.90339 -194.62131 958.75693
|
|
1415.0000 -206.29399 -196.49703 9.79696 2.81257 -196.37699 919.41542
|
|
1420.0000 -207.14482 -196.98705 10.15777 2.74743 -197.63634 898.23438
|
|
1425.0000 -207.24350 -196.70426 10.53924 2.81978 -196.23763 940.90267
|
|
1430.0000 -206.51884 -198.34065 8.17819 2.80523 -196.51901 897.12325
|
|
1435.0000 -207.77230 -198.83860 8.93370 2.67769 -198.98469 832.61055
|
|
1440.0000 -209.32152 -199.85680 9.46471 2.62331 -200.03592 805.81876
|
|
1445.0000 -206.09636 -197.17072 8.92563 2.69796 -198.59281 850.73919
|
|
1450.0000 -205.73006 -196.43891 9.29116 2.79661 -196.68562 877.42003
|
|
1455.0000 -207.51509 -198.33800 9.17709 2.77295 -197.14296 896.30453
|
|
1460.0000 -207.54490 -196.41374 11.13115 2.75954 -197.40225 918.93961
|
|
1465.0000 -206.02708 -196.66954 9.35754 2.83458 -195.95151 908.36922
|
|
1470.0000 -205.52790 -194.68802 10.83988 2.83929 -195.86050 939.58816
|
|
1475.0000 -206.14179 -194.83232 11.30946 2.91058 -194.48238 1000.55869
|
|
1480.0000 -208.81484 -197.63233 11.18250 2.80332 -196.55587 938.11252
|
|
1485.0000 -208.52804 -199.09720 9.43084 2.72769 -198.01804 867.61043
|
|
1490.0000 -206.66409 -197.44283 9.22126 2.73745 -197.82940 883.52457
|
|
1495.0000 -207.87813 -197.87496 10.00317 2.71689 -198.22681 889.43865
|
|
1500.0000 -208.32925 -198.34424 9.98501 2.70669 -198.42394 870.62921
|
|
MELTING PROCESS: loop number 7 T-loop= 1004.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1004.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.10265 -1.29155 -3.97793
|
|
force_rgl> df(natom) -3.55558 -6.02984 -0.07046
|
|
1505.0000 -207.77066 -196.87263 10.89803 2.75696 -197.45213 901.78422
|
|
1510.0000 -205.33610 -194.36916 10.96694 2.83853 -195.87529 952.16473
|
|
1515.0000 -207.21243 -195.07365 12.13878 2.90641 -194.56293 980.38973
|
|
1520.0000 -204.52389 -193.85317 10.67072 2.92233 -194.25524 1000.43628
|
|
1525.0000 -204.54486 -192.52440 12.02046 2.99249 -192.89882 1039.32569
|
|
1530.0000 -204.47127 -192.42576 12.04551 3.04150 -191.95139 1056.67369
|
|
1535.0000 -201.29504 -191.25369 10.04135 3.00827 -192.59371 1076.02063
|
|
1540.0000 -202.35736 -190.77927 11.57810 3.09233 -190.96876 1120.78427
|
|
1545.0000 -204.88033 -192.55282 12.32751 3.02576 -192.25563 1063.70554
|
|
1550.0000 -205.12194 -193.05477 12.06717 3.01831 -192.39975 1082.03731
|
|
1555.0000 -204.74560 -193.55552 11.19008 2.92656 -194.17350 990.85936
|
|
1560.0000 -202.31259 -193.08797 9.22463 2.96719 -193.38803 1001.14363
|
|
1565.0000 -204.81065 -194.54677 10.26388 3.02222 -192.32409 1055.79240
|
|
1570.0000 -206.54203 -196.38492 10.15711 2.80877 -196.45047 934.64565
|
|
1575.0000 -204.40964 -193.56831 10.84134 2.88721 -194.93409 971.32655
|
|
1580.0000 -204.61835 -193.01666 11.60169 2.93358 -194.03761 1000.28713
|
|
1585.0000 -204.48947 -193.71788 10.77159 3.01926 -192.38127 1038.25652
|
|
1590.0000 -203.90543 -193.13671 10.76872 2.99843 -192.78409 1020.42913
|
|
1595.0000 -203.98134 -193.77930 10.20203 2.96720 -193.38781 1000.73282
|
|
1600.0000 -205.37901 -195.77619 9.60282 2.86505 -195.36251 942.32817
|
|
1605.0000 -204.54274 -193.36386 11.17888 2.90691 -194.55335 995.95447
|
|
1610.0000 -205.48673 -194.48057 11.00615 2.91159 -194.46291 951.34441
|
|
1615.0000 -205.99630 -193.94959 12.04671 2.95794 -193.56685 1013.47080
|
|
1620.0000 -206.80332 -196.36947 10.43385 2.84340 -195.78112 938.58637
|
|
1625.0000 -205.13604 -193.77451 11.36152 2.89331 -194.81619 925.06909
|
|
1630.0000 -204.34069 -192.46319 11.87751 2.96438 -193.44234 1030.93256
|
|
1635.0000 -204.29439 -194.08046 10.21393 2.98159 -193.10961 1033.32413
|
|
1640.0000 -204.58402 -192.96936 11.61466 2.91553 -194.38659 979.29670
|
|
1645.0000 -205.29297 -194.42580 10.86717 2.99880 -192.77683 1045.66935
|
|
1650.0000 -206.35394 -195.36980 10.98414 2.91978 -194.30453 976.25482
|
|
1655.0000 -205.83532 -194.20237 11.63295 2.91583 -194.38076 988.02812
|
|
1660.0000 -204.59580 -193.86547 10.73032 2.89228 -194.83605 993.83435
|
|
1665.0000 -205.32257 -194.83403 10.48854 2.92842 -194.13744 1017.33895
|
|
1670.0000 -205.80696 -192.63284 13.17412 2.95637 -193.59703 986.36591
|
|
1675.0000 -204.88207 -193.22668 11.65539 3.01431 -192.47701 1070.20503
|
|
1680.0000 -204.95606 -194.42827 10.52779 2.92736 -194.15795 992.61357
|
|
1685.0000 -203.58657 -192.11160 11.47496 2.97387 -193.25887 1023.20967
|
|
1690.0000 -203.64791 -191.02370 12.62421 3.04540 -191.87595 1067.90538
|
|
1695.0000 -204.04568 -193.03912 11.00656 3.05220 -191.74443 1070.71758
|
|
1700.0000 -204.47702 -193.89823 10.57879 2.99208 -192.90676 1032.21267
|
|
1705.0000 -206.16650 -193.72344 12.44306 2.97055 -193.32301 1021.35343
|
|
1710.0000 -206.32246 -195.16211 11.16036 2.90957 -194.50196 989.09825
|
|
1715.0000 -206.30401 -195.25937 11.04464 2.93791 -193.95400 1016.50762
|
|
1720.0000 -205.92817 -193.80561 12.12256 2.91947 -194.31042 1006.29406
|
|
1725.0000 -207.22481 -196.24296 10.98185 2.88020 -195.06962 973.42813
|
|
1730.0000 -206.08298 -194.89131 11.19166 2.89050 -194.87052 989.64799
|
|
1735.0000 -205.80574 -195.10398 10.70176 2.90269 -194.63492 974.08392
|
|
1740.0000 -205.67789 -195.59814 10.07976 2.83836 -195.87853 954.88905
|
|
1745.0000 -205.90914 -194.75993 11.14921 2.90842 -194.52401 975.98284
|
|
1750.0000 -205.01791 -193.47730 11.54061 2.98087 -193.12345 1077.94979
|
|
MELTING PROCESS: loop number 8 T-loop= 1104.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1104.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.13189 -1.16441 2.69199
|
|
force_rgl> df(natom) 2.75110 -1.15088 -2.13949
|
|
1755.0000 -204.89503 -192.67912 12.21591 2.89048 -194.87094 1008.68405
|
|
1760.0000 -203.53484 -192.02474 11.51010 3.03541 -192.06911 1075.90426
|
|
1765.0000 -204.82951 -193.76613 11.06338 2.98528 -193.03826 1014.40676
|
|
1770.0000 -203.77472 -190.34260 13.43212 3.03564 -192.06463 1062.95258
|
|
1775.0000 -203.31532 -190.54071 12.77460 3.11531 -190.52450 1127.64279
|
|
1780.0000 -203.03216 -191.14764 11.88453 3.05862 -191.62047 1090.01379
|
|
1785.0000 -202.56671 -188.47001 14.09670 3.20204 -188.84781 1171.40774
|
|
1790.0000 -205.60176 -195.27100 10.33076 3.08567 -191.09750 1093.47875
|
|
1795.0000 -204.03269 -192.77612 11.25657 2.96593 -193.41241 1008.93497
|
|
1800.0000 -202.72573 -190.60451 12.12122 3.12554 -190.32664 1102.96001
|
|
1805.0000 -200.93793 -189.20022 11.73771 3.12211 -190.39310 1094.09055
|
|
1810.0000 -204.40812 -192.91374 11.49438 3.06790 -191.44093 1073.86461
|
|
1815.0000 -203.56434 -191.45139 12.11295 3.05672 -191.65711 1097.13698
|
|
1820.0000 -202.28686 -190.87989 11.40697 3.01773 -192.41085 1093.34773
|
|
1825.0000 -201.98178 -191.39740 10.58439 3.08457 -191.11880 1103.08360
|
|
1830.0000 -203.57473 -192.18083 11.39390 3.05786 -191.63513 1079.75891
|
|
1835.0000 -204.70596 -193.15790 11.54806 2.99687 -192.81419 1054.25447
|
|
1840.0000 -202.32397 -190.13312 12.19084 3.07072 -191.38646 1098.33971
|
|
1845.0000 -201.90283 -190.12262 11.78021 3.07793 -191.24708 1076.01401
|
|
1850.0000 -203.57992 -191.29457 12.28535 3.08493 -191.11172 1101.50457
|
|
1855.0000 -203.45077 -189.53859 13.91218 3.13252 -190.19184 1134.09616
|
|
1860.0000 -203.86184 -190.60087 13.26097 3.14931 -189.86722 1140.88932
|
|
1865.0000 -203.98112 -192.35244 11.62868 3.07095 -191.38198 1102.78714
|
|
1870.0000 -204.14205 -192.73700 11.40505 2.98165 -193.10841 1021.04956
|
|
1875.0000 -202.47920 -189.63954 12.83966 3.03324 -192.11115 1076.15068
|
|
1880.0000 -203.41692 -193.32793 10.08899 3.07179 -191.36580 1116.93369
|
|
1885.0000 -202.42633 -191.90328 10.52305 3.09245 -190.96651 1119.44033
|
|
1890.0000 -201.72575 -189.89083 11.83492 3.10743 -190.67688 1127.36367
|
|
1895.0000 -203.22097 -191.23547 11.98549 3.07097 -191.38168 1081.86560
|
|
1900.0000 -200.65827 -188.02405 12.63421 3.14288 -189.99144 1099.80298
|
|
1905.0000 -200.95007 -186.59717 14.35290 3.24415 -188.03381 1187.04434
|
|
1910.0000 -198.81702 -187.04901 11.76801 3.29753 -187.00172 1201.34852
|
|
1915.0000 -201.59208 -189.13742 12.45465 3.31826 -186.60103 1225.54646
|
|
1920.0000 -203.45592 -191.49882 11.95709 3.12355 -190.36512 1108.08116
|
|
1925.0000 -202.76622 -189.62765 13.13857 3.05454 -191.69923 1082.67886
|
|
1930.0000 -201.47077 -188.84440 12.62637 3.08933 -191.02683 1094.35882
|
|
1935.0000 -202.53639 -189.61260 12.92379 3.19557 -188.97287 1193.08331
|
|
1940.0000 -201.40591 -189.63286 11.77305 3.11490 -190.53234 1082.48737
|
|
1945.0000 -201.28060 -188.75384 12.52676 3.21617 -188.57471 1159.20938
|
|
1950.0000 -203.12426 -189.50083 13.62343 3.22137 -188.47417 1183.69432
|
|
1955.0000 -204.35340 -191.85210 12.50130 3.10189 -190.78388 1115.53818
|
|
1960.0000 -202.98937 -192.03361 10.95576 3.03385 -192.09937 1053.74650
|
|
1965.0000 -199.95909 -186.79545 13.16364 3.19985 -188.89017 1170.03564
|
|
1970.0000 -203.73204 -191.22265 12.50939 3.21264 -188.64282 1183.18119
|
|
1975.0000 -201.11689 -191.31548 9.80141 3.01901 -192.38614 1045.26046
|
|
1980.0000 -203.21360 -193.24510 9.96851 3.06917 -191.41643 1092.69024
|
|
1985.0000 -201.68464 -190.04862 11.63602 3.05732 -191.64563 1060.41541
|
|
1990.0000 -204.66967 -192.95962 11.71005 3.12321 -190.37181 1107.29100
|
|
1995.0000 -201.11286 -188.52628 12.58658 3.14259 -189.99703 1128.84549
|
|
2000.0000 -201.47617 -189.35585 12.12032 3.18555 -189.16668 1156.86408
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 35.5648435 [s].
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|
main_MD> Deallocating global variables
|