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_35.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 = 35 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: 35 3500
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main_MD> Size of nv and nvoiz: 35 3500
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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 = 35
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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> 0.11299332394291618 8.0523228657844267E-002 -0.13954878334562193 initial drift of cluster / NP1 for coalescence
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init> 0.33898700519480141 0.34614080590058677 0.30248280446098413 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9265955336647217E-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) 1.98681 -3.15893 0.57421
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force_rgl> df(natom) -1.73060 -1.82915 -2.98369
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preparo> THERMALIZATION PROCESS AT 321.23281456521670
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -84.989036355451191 1.5538086281476253 -86.542844983598812 3.7612938796270071E-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= 422.00000000000000
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main_MD> interactions number 1 at Temperature= 422.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.61828 0.31431 0.55823
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force_rgl> df(natom) -1.01483 -2.13565 -1.37237
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5.0000 -85.85788 -84.38618 1.47170 1.75603 -84.46069 354.69665
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10.0000 -85.61685 -83.89339 1.72345 1.79808 -84.01074 387.80324
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15.0000 -84.78621 -83.26356 1.52266 1.87106 -83.22992 482.14678
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20.0000 -85.63262 -84.28278 1.34984 1.81562 -83.82305 418.50313
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25.0000 -85.82809 -83.95294 1.87515 1.80180 -83.97094 403.91384
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30.0000 -85.43643 -82.90603 2.53041 1.86474 -83.29748 466.94969
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35.0000 -85.98425 -83.86339 2.12086 1.84092 -83.55237 443.65276
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40.0000 -85.70847 -84.01807 1.69040 1.79870 -84.00411 395.24943
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45.0000 -86.00810 -84.27607 1.73203 1.78864 -84.11180 398.50893
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50.0000 -86.43788 -84.76670 1.67118 1.75714 -84.44879 367.55934
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55.0000 -86.14512 -83.94620 2.19893 1.77729 -84.23318 379.80511
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60.0000 -86.06807 -84.53710 1.53096 1.79345 -84.06027 392.68097
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65.0000 -85.73907 -83.52565 2.21342 1.81109 -83.87154 405.93038
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70.0000 -85.67857 -83.85765 1.82092 1.81390 -83.84154 406.70585
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75.0000 -85.77739 -83.80809 1.96930 1.79849 -84.00633 379.94560
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80.0000 -85.53254 -83.56396 1.96859 1.83140 -83.65422 425.06641
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85.0000 -85.02403 -83.39298 1.63104 1.84300 -83.53016 442.77221
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90.0000 -86.32064 -84.83647 1.48417 1.80427 -83.94455 412.69072
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95.0000 -86.06085 -84.41579 1.64506 1.73929 -84.63987 335.63189
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100.0000 -85.99869 -83.88282 2.11588 1.79580 -84.03513 405.05187
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105.0000 -85.70266 -83.52554 2.17713 1.80304 -83.95771 412.74519
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110.0000 -85.91264 -83.42916 2.48349 1.83642 -83.60051 453.96350
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115.0000 -84.95192 -83.02038 1.93154 1.87515 -83.18614 462.83718
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120.0000 -85.58548 -83.58291 2.00258 1.86505 -83.29416 450.97123
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125.0000 -85.75239 -83.77102 1.98137 1.82126 -83.76279 419.49190
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130.0000 -85.66551 -83.47415 2.19136 1.84990 -83.45634 463.98296
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135.0000 -86.10985 -84.12611 1.98374 1.82513 -83.72135 447.24105
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140.0000 -85.79427 -84.27063 1.52364 1.77913 -84.21349 375.15000
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145.0000 -85.64239 -83.62985 2.01254 1.79126 -84.08370 378.51706
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150.0000 -85.42477 -83.62913 1.79564 1.81768 -83.80101 411.99697
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155.0000 -85.56379 -83.89498 1.66881 1.83057 -83.66309 384.54024
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160.0000 -85.11844 -83.31827 1.80018 1.83331 -83.63382 428.63904
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165.0000 -85.49552 -83.26272 2.23279 1.86215 -83.32526 473.58068
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170.0000 -85.45020 -83.51517 1.93503 1.84164 -83.54467 437.59317
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175.0000 -85.24064 -83.08555 2.15509 1.82768 -83.69404 430.22943
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180.0000 -85.52949 -83.91501 1.61448 1.84244 -83.53609 454.02907
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185.0000 -85.56476 -83.63880 1.92595 1.83168 -83.65121 426.91537
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190.0000 -85.82696 -83.54795 2.27901 1.81919 -83.78488 421.85804
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195.0000 -86.18906 -84.61841 1.57065 1.78701 -84.12921 385.12497
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200.0000 -85.46983 -83.76603 1.70381 1.79505 -84.04322 405.23829
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205.0000 -85.49047 -83.59508 1.89538 1.82106 -83.76489 425.59427
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210.0000 -85.50911 -83.78746 1.72164 1.79450 -84.04904 414.94375
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215.0000 -85.25626 -82.97245 2.28381 1.86744 -83.26858 481.57535
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220.0000 -85.42869 -83.93804 1.49065 1.84482 -83.51064 448.29249
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225.0000 -85.55628 -83.68049 1.87579 1.80779 -83.90685 406.94859
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230.0000 -85.68416 -84.04431 1.63986 1.82155 -83.75969 411.03730
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235.0000 -85.76225 -83.56729 2.19496 1.80706 -83.91464 392.38189
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240.0000 -85.52626 -83.60994 1.91632 1.84548 -83.50357 440.15658
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245.0000 -85.72264 -84.07779 1.64485 1.80978 -83.88561 394.87577
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250.0000 -85.88955 -84.09904 1.79051 1.78388 -84.16268 369.98446
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MELTING PROCESS: loop number 2 T-loop= 522.00000000000000
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main_MD> interactions number 2 at Temperature= 522.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.44667 -2.23071 -1.38603
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force_rgl> df(natom) -1.37424 -2.60389 0.36121
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255.0000 -85.09684 -82.61301 2.48383 1.86290 -83.31725 482.59315
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260.0000 -84.74739 -82.96783 1.77956 1.92973 -82.60211 518.19890
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265.0000 -84.93515 -81.81887 3.11628 1.95915 -82.28737 529.82405
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270.0000 -84.11953 -81.75038 2.36915 1.98712 -81.98810 564.15449
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275.0000 -85.06119 -82.59925 2.46195 1.96813 -82.19125 563.20539
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280.0000 -84.39814 -82.32089 2.07725 1.94811 -82.40545 543.57331
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285.0000 -85.37911 -82.41480 2.96431 1.93928 -82.49994 528.57128
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290.0000 -85.21797 -83.15699 2.06098 1.88391 -83.09241 497.46807
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295.0000 -85.12932 -83.04691 2.08240 1.91459 -82.76410 510.40591
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300.0000 -85.46777 -82.67321 2.79455 1.91029 -82.81012 500.07673
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305.0000 -84.70881 -82.64365 2.06516 1.91349 -82.77593 502.82029
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310.0000 -84.31042 -82.01184 2.29858 1.94110 -82.48045 516.15751
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315.0000 -83.36610 -80.96157 2.40452 2.01192 -81.72276 568.32813
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320.0000 -84.59741 -82.04531 2.55210 2.02744 -81.55664 594.22071
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325.0000 -85.06196 -82.64160 2.42036 1.95584 -82.32273 515.93369
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330.0000 -84.95037 -82.75164 2.19873 1.93838 -82.50955 516.79281
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335.0000 -84.48474 -82.55508 1.92966 1.93663 -82.52827 518.17712
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340.0000 -85.40076 -82.95760 2.44316 1.92194 -82.68550 504.39684
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345.0000 -85.13501 -82.38554 2.74946 1.93356 -82.56111 545.79826
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350.0000 -84.68529 -82.07610 2.60919 1.98305 -82.03157 587.04716
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355.0000 -84.87803 -82.74987 2.12816 1.94364 -82.45325 537.21402
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360.0000 -85.38222 -82.49824 2.88398 1.94199 -82.47094 529.90808
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365.0000 -84.49830 -82.23889 2.25941 1.91552 -82.75422 503.17242
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370.0000 -84.89628 -82.50553 2.39075 1.94121 -82.47926 520.76910
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375.0000 -84.72586 -82.17902 2.54684 1.97840 -82.08135 590.95788
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380.0000 -84.33531 -81.60691 2.72840 2.00732 -81.77191 588.07228
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385.0000 -84.27089 -81.72384 2.54705 1.99317 -81.92333 563.17479
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390.0000 -85.17309 -82.25364 2.91945 2.01399 -81.70061 626.89342
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395.0000 -84.14874 -82.05110 2.09764 1.97376 -82.13105 564.31731
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400.0000 -84.67849 -81.89900 2.77948 2.00654 -81.78032 564.75004
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405.0000 -85.04028 -82.55290 2.48738 1.95369 -82.34577 565.57883
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410.0000 -84.72706 -82.50680 2.22026 1.95842 -82.29519 541.87660
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415.0000 -85.21189 -82.92618 2.28571 1.92468 -82.65622 525.46356
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420.0000 -85.84698 -83.26025 2.58674 1.86102 -83.33727 473.15989
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425.0000 -84.38854 -81.73307 2.65547 1.90816 -82.83293 541.75800
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430.0000 -85.36255 -82.78575 2.57681 1.96726 -82.20057 554.62104
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435.0000 -84.76808 -82.59683 2.17125 1.93809 -82.51271 504.63941
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440.0000 -85.20541 -82.75978 2.44563 1.91830 -82.72445 499.90882
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445.0000 -84.92459 -82.30491 2.61968 1.93412 -82.55516 510.10538
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450.0000 -84.52083 -82.28098 2.23985 1.95629 -82.31796 533.71378
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455.0000 -85.28403 -83.06187 2.22216 1.93159 -82.58219 522.01903
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460.0000 -85.26187 -83.07404 2.18784 1.88578 -83.07241 480.07392
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465.0000 -84.89043 -82.53488 2.35554 1.93496 -82.54621 544.22989
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470.0000 -85.07384 -82.75050 2.32333 1.91678 -82.74066 508.20843
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475.0000 -84.74707 -82.40132 2.34574 1.92817 -82.61883 523.17422
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480.0000 -84.94735 -82.41819 2.52916 1.93014 -82.59779 529.99574
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485.0000 -85.13437 -83.05985 2.07452 1.90758 -82.83908 501.78175
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490.0000 -85.45674 -83.27206 2.18468 1.89222 -83.00345 504.03233
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495.0000 -85.15082 -83.03865 2.11218 1.86858 -83.25639 476.68744
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500.0000 -85.38654 -83.32341 2.06313 1.89859 -82.93529 511.12015
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MELTING PROCESS: loop number 3 T-loop= 622.00000000000000
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main_MD> interactions number 3 at Temperature= 622.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.11622 1.61479 -2.74780
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force_rgl> df(natom) 1.79226 -0.48062 0.86067
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505.0000 -83.94538 -81.50732 2.43806 1.96807 -82.19192 580.39069
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510.0000 -84.69578 -81.98037 2.71540 2.00253 -81.82315 601.78604
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515.0000 -84.38381 -81.52956 2.85425 2.01911 -81.64572 599.01539
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520.0000 -84.28159 -81.67547 2.60612 2.00756 -81.76936 591.88419
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525.0000 -84.57089 -81.96454 2.60635 2.02681 -81.56336 596.05416
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530.0000 -84.05687 -81.37222 2.68465 2.01628 -81.67607 599.30179
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535.0000 -84.14369 -80.56937 3.57433 2.06364 -81.16927 619.44131
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540.0000 -83.07752 -80.98955 2.08796 2.10816 -80.69299 632.48518
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545.0000 -84.84616 -81.85668 2.98948 2.03549 -81.47052 616.29807
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550.0000 -83.47215 -80.86889 2.60326 2.03693 -81.45515 587.24690
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555.0000 -84.38551 -81.02987 3.35565 2.07268 -81.07263 653.14872
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560.0000 -84.73180 -81.98444 2.74736 2.02594 -81.57265 616.70956
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565.0000 -84.13988 -81.59782 2.54206 2.00850 -81.75934 569.17207
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570.0000 -83.72183 -81.45983 2.26199 2.02365 -81.59723 563.15583
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575.0000 -84.28127 -81.64198 2.63930 1.99557 -81.89767 534.34163
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580.0000 -84.68181 -81.93868 2.74313 2.00096 -81.84000 556.91528
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585.0000 -83.89799 -81.07908 2.81891 2.00632 -81.78262 563.80211
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590.0000 -83.84284 -81.11541 2.72743 2.08244 -80.96817 631.43271
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595.0000 -83.80441 -81.30811 2.49630 2.11026 -80.67050 625.52595
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600.0000 -84.33679 -80.90172 3.43507 2.08095 -80.98411 631.18639
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605.0000 -83.36598 -80.63719 2.72880 2.12760 -80.48492 674.82049
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610.0000 -83.48322 -80.68807 2.79515 2.11408 -80.62956 656.95238
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615.0000 -83.42147 -80.40470 3.01677 2.05978 -81.21058 631.53661
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620.0000 -84.47923 -81.51590 2.96333 2.08106 -80.98294 659.20013
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625.0000 -84.41366 -81.09403 3.31964 2.05159 -81.29827 640.11819
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630.0000 -84.05602 -81.78264 2.27338 2.03018 -81.52735 605.95644
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635.0000 -82.84147 -80.26862 2.57284 2.07607 -81.03633 611.99857
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640.0000 -84.64937 -82.02762 2.62174 2.09851 -80.79618 641.93076
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645.0000 -84.66564 -81.99237 2.67327 1.97426 -82.12570 519.89516
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650.0000 -84.42695 -81.75043 2.67651 1.98668 -81.99277 550.60065
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655.0000 -84.96819 -82.27331 2.69488 2.03623 -81.46261 605.92904
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660.0000 -85.23165 -81.85132 3.38033 1.96685 -82.20499 558.16276
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665.0000 -84.63611 -81.47410 3.16200 2.01807 -81.65686 618.93836
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670.0000 -84.57695 -81.37673 3.20022 2.02090 -81.62661 604.95819
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675.0000 -84.14886 -81.05590 3.09296 2.04513 -81.36740 643.47389
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680.0000 -83.06354 -80.42716 2.63638 2.13730 -80.38120 684.05929
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685.0000 -83.68641 -80.72984 2.95657 2.10553 -80.72112 643.25022
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690.0000 -83.91639 -80.75328 3.16311 2.09241 -80.86147 655.95004
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695.0000 -84.35514 -81.35472 3.00042 2.08482 -80.94271 651.81295
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700.0000 -84.21593 -80.91391 3.30202 2.09617 -80.82124 627.69765
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705.0000 -82.96369 -80.20497 2.75873 2.11525 -80.61705 656.30503
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710.0000 -83.91761 -80.41479 3.50282 2.12030 -80.56307 683.59526
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715.0000 -84.94717 -82.80398 2.14318 1.99216 -81.93409 597.30135
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720.0000 -84.42881 -82.30686 2.12196 1.98122 -82.05123 567.84673
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725.0000 -84.39704 -81.05939 3.33764 2.02575 -81.57472 631.12134
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730.0000 -84.03125 -81.22326 2.80799 2.04988 -81.31651 631.69145
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735.0000 -83.81862 -80.65798 3.16063 2.10753 -80.69968 669.87388
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740.0000 -83.61486 -80.68850 2.92637 2.15322 -80.21081 686.14639
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745.0000 -84.13183 -80.85908 3.27275 2.11556 -80.61374 675.25224
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750.0000 -83.78364 -81.20607 2.57756 2.06449 -81.16017 620.05096
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MELTING PROCESS: loop number 4 T-loop= 722.00000000000000
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main_MD> interactions number 4 at Temperature= 722.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.14204 -0.36156 -0.35632
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force_rgl> df(natom) -0.30088 3.30920 1.14756
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755.0000 -83.99436 -80.79748 3.19688 2.07058 -81.09500 637.21951
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760.0000 -84.79185 -80.74078 4.05107 2.10422 -80.73512 693.51759
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765.0000 -83.55271 -80.35760 3.19512 2.17446 -79.98356 764.78259
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770.0000 -82.84180 -79.20349 3.63830 2.22169 -79.47818 789.71468
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775.0000 -83.37804 -80.32313 3.05492 2.19458 -79.76822 726.38372
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780.0000 -83.45801 -81.30588 2.15212 2.04225 -81.39816 608.70524
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785.0000 -83.25129 -79.26907 3.98222 2.11149 -80.65737 661.89860
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790.0000 -82.13524 -78.76356 3.37168 2.28580 -78.79221 846.18248
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795.0000 -83.70217 -80.24692 3.45525 2.19879 -79.72326 711.32599
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800.0000 -83.53132 -80.38576 3.14555 2.12958 -80.46377 686.59024
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805.0000 -83.77560 -80.58896 3.18664 2.11982 -80.56817 673.78431
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810.0000 -83.47096 -80.23288 3.23808 2.13197 -80.43821 678.63023
|
|
815.0000 -82.96391 -80.19925 2.76466 2.14614 -80.28656 706.07129
|
|
820.0000 -84.01240 -80.46863 3.54378 2.15200 -80.22385 709.67763
|
|
825.0000 -82.17009 -79.43209 2.73800 2.15838 -80.15562 718.77563
|
|
830.0000 -82.48695 -78.36212 4.12483 2.23562 -79.32915 768.55558
|
|
835.0000 -83.36209 -79.21611 4.14598 2.31941 -78.43261 845.13802
|
|
840.0000 -83.34126 -79.51447 3.82679 2.20048 -79.70516 771.85525
|
|
845.0000 -82.41689 -78.64421 3.77268 2.20822 -79.62233 763.20872
|
|
850.0000 -82.71176 -79.03947 3.67229 2.29839 -78.65751 802.95341
|
|
855.0000 -82.89045 -78.49752 4.39292 2.27938 -78.86091 845.84415
|
|
860.0000 -82.05561 -77.99561 4.06000 2.31585 -78.47073 851.77125
|
|
865.0000 -82.60345 -79.66473 2.93872 2.25377 -79.13490 794.54385
|
|
870.0000 -82.16672 -78.94467 3.22205 2.27347 -78.92411 792.81077
|
|
875.0000 -83.18837 -80.36996 2.81840 2.19797 -79.73204 728.00437
|
|
880.0000 -82.31898 -79.23172 3.08726 2.20758 -79.62916 739.29032
|
|
885.0000 -83.55525 -80.24675 3.30850 2.20325 -79.67546 756.11170
|
|
890.0000 -81.56888 -78.27528 3.29360 2.22054 -79.49047 761.69065
|
|
895.0000 -82.71987 -78.79186 3.92802 2.29063 -78.74056 795.90178
|
|
900.0000 -82.16711 -78.67599 3.49112 2.27578 -78.89947 734.70508
|
|
905.0000 -83.66194 -79.96936 3.69258 2.20540 -79.65248 737.19178
|
|
910.0000 -83.85458 -80.72874 3.12584 2.13348 -80.42208 699.66857
|
|
915.0000 -83.41429 -81.07473 2.33956 2.08503 -80.94048 627.29478
|
|
920.0000 -83.78184 -80.84919 2.93266 2.08579 -80.93230 649.71053
|
|
925.0000 -83.16384 -80.50689 2.65695 2.09616 -80.82137 667.50705
|
|
930.0000 -84.36739 -81.32231 3.04508 2.10120 -80.76737 672.73507
|
|
935.0000 -83.64344 -80.58690 3.05654 2.10589 -80.71720 659.63099
|
|
940.0000 -83.54552 -80.54006 3.00546 2.18043 -79.91967 751.15142
|
|
945.0000 -82.86732 -79.20352 3.66380 2.18911 -79.82682 730.34155
|
|
950.0000 -83.14084 -80.32575 2.81509 2.20598 -79.64628 729.98391
|
|
955.0000 -82.72776 -78.63306 4.09471 2.21183 -79.58371 737.10724
|
|
960.0000 -82.46643 -78.63652 3.82990 2.30002 -78.64011 855.47546
|
|
965.0000 -81.93344 -78.22531 3.70813 2.30614 -78.57455 835.06482
|
|
970.0000 -82.32863 -78.56727 3.76137 2.32234 -78.40124 853.26903
|
|
975.0000 -83.60834 -80.29289 3.31545 2.28151 -78.83818 837.48657
|
|
980.0000 -82.77222 -79.92887 2.84335 2.19592 -79.75389 752.86925
|
|
985.0000 -83.71346 -81.12664 2.58682 2.13075 -80.45125 695.22167
|
|
990.0000 -83.52306 -80.13556 3.38750 2.09744 -80.80761 651.35778
|
|
995.0000 -84.00169 -80.08007 3.92162 2.17450 -79.98311 708.76653
|
|
1000.0000 -83.49255 -79.83606 3.65649 2.14466 -80.30236 659.19223
|
|
MELTING PROCESS: loop number 5 T-loop= 822.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 822.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.24824 -2.06877 -1.12110
|
|
force_rgl> df(natom) -3.79088 -0.41369 -1.98093
|
|
1005.0000 -82.44244 -78.15492 4.28752 2.29630 -78.67984 853.77900
|
|
1010.0000 -82.54425 -78.10395 4.44029 2.40893 -77.47472 925.61311
|
|
1015.0000 -82.96297 -78.59135 4.37162 2.35729 -78.02729 859.51056
|
|
1020.0000 -82.28385 -78.74037 3.54348 2.28782 -78.77061 818.78435
|
|
1025.0000 -82.78635 -79.01723 3.76912 2.29436 -78.70060 779.83851
|
|
1030.0000 -82.28561 -78.05170 4.23390 2.28800 -78.76870 813.71372
|
|
1035.0000 -83.13844 -78.91984 4.21860 2.27321 -78.92694 816.63464
|
|
1040.0000 -82.24362 -78.20601 4.03761 2.31844 -78.44298 855.71515
|
|
1045.0000 -82.83712 -80.01249 2.82462 2.24588 -79.21935 781.99038
|
|
1050.0000 -83.66882 -79.58501 4.08381 2.19473 -79.76670 773.78444
|
|
1055.0000 -82.79271 -79.79664 2.99607 2.22360 -79.45777 795.68683
|
|
1060.0000 -82.63393 -78.35803 4.27589 2.25196 -79.15430 769.87159
|
|
1065.0000 -82.78876 -78.98886 3.79990 2.28442 -78.80698 830.84455
|
|
1070.0000 -83.13271 -78.59571 4.53700 2.26916 -78.97022 834.68967
|
|
1075.0000 -83.18068 -79.15620 4.02448 2.25089 -79.16571 856.66516
|
|
1080.0000 -82.00850 -78.41333 3.59517 2.29460 -78.69808 841.23495
|
|
1085.0000 -81.95750 -77.93373 4.02378 2.39579 -77.61533 917.11641
|
|
1090.0000 -82.43267 -78.15135 4.28132 2.34470 -78.16203 864.12497
|
|
1095.0000 -81.27939 -78.02667 3.25272 2.27412 -78.91724 763.48320
|
|
1100.0000 -82.87154 -79.12571 3.74583 2.33187 -78.29933 830.41281
|
|
1105.0000 -83.24470 -79.86314 3.38156 2.19500 -79.76375 755.84338
|
|
1110.0000 -83.72430 -80.27300 3.45130 2.16263 -80.11012 732.31530
|
|
1115.0000 -83.00193 -79.48887 3.51305 2.17013 -80.02986 731.73650
|
|
1120.0000 -81.85372 -78.29559 3.55813 2.27739 -78.88216 833.61941
|
|
1125.0000 -82.41267 -78.61832 3.79435 2.33806 -78.23302 880.92794
|
|
1130.0000 -81.96396 -78.25431 3.70965 2.27131 -78.94729 818.57153
|
|
1135.0000 -82.23831 -78.69313 3.54518 2.25138 -79.16048 791.56145
|
|
1140.0000 -83.03903 -78.80141 4.23763 2.25868 -79.08246 792.04049
|
|
1145.0000 -82.82039 -79.89887 2.92153 2.28575 -78.79281 813.62006
|
|
1150.0000 -83.28705 -80.15449 3.13256 2.16133 -80.12404 702.37513
|
|
1155.0000 -83.59293 -79.35182 4.24111 2.16011 -80.13713 725.44411
|
|
1160.0000 -83.64121 -79.87237 3.76884 2.25559 -79.11552 820.24129
|
|
1165.0000 -83.07622 -79.48256 3.59366 2.19582 -79.75503 786.75740
|
|
1170.0000 -83.31056 -80.18035 3.13021 2.16464 -80.08867 724.27177
|
|
1175.0000 -82.79579 -79.11502 3.68077 2.20525 -79.65414 745.83915
|
|
1180.0000 -82.42203 -78.53377 3.88826 2.25857 -79.08353 803.10801
|
|
1185.0000 -82.48527 -79.32506 3.16021 2.24143 -79.26702 781.33593
|
|
1190.0000 -83.21072 -79.79109 3.41963 2.17871 -79.93806 697.11503
|
|
1195.0000 -82.06303 -78.16286 3.90017 2.29009 -78.74637 817.53626
|
|
1200.0000 -82.40324 -78.70449 3.69874 2.33285 -78.28879 883.11875
|
|
1205.0000 -81.87738 -78.72988 3.14751 2.30073 -78.63251 829.10455
|
|
1210.0000 -82.67032 -79.71458 2.95574 2.29778 -78.66404 825.92262
|
|
1215.0000 -83.33103 -79.89966 3.43137 2.17830 -79.94250 736.70413
|
|
1220.0000 -82.44218 -78.90400 3.53817 2.25828 -79.08671 799.37490
|
|
1225.0000 -81.54519 -78.39489 3.15030 2.29119 -78.73452 806.44522
|
|
1230.0000 -82.96194 -79.50227 3.45967 2.23928 -79.28994 746.71341
|
|
1235.0000 -82.61578 -78.35970 4.25608 2.31671 -78.46146 836.89609
|
|
1240.0000 -81.49209 -77.59985 3.89224 2.33753 -78.23877 794.62172
|
|
1245.0000 -82.04270 -77.49002 4.55268 2.38702 -77.70918 867.12155
|
|
1250.0000 -83.05380 -78.90820 4.14560 2.26825 -78.97997 818.12284
|
|
MELTING PROCESS: loop number 6 T-loop= 922.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 922.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.09518 2.43453 3.59814
|
|
force_rgl> df(natom) 0.02604 -0.02023 -2.62660
|
|
1255.0000 -82.75982 -78.80870 3.95111 2.28544 -78.79613 842.58519
|
|
1260.0000 -82.93139 -78.22317 4.70822 2.37427 -77.84565 884.10730
|
|
1265.0000 -82.60415 -78.41080 4.19335 2.36647 -77.92904 927.75939
|
|
1270.0000 -82.62784 -78.45242 4.17542 2.33452 -78.27094 874.85950
|
|
1275.0000 -82.48900 -78.63857 3.85043 2.27706 -78.88576 827.08956
|
|
1280.0000 -82.23572 -78.41706 3.81866 2.35561 -78.04527 934.10365
|
|
1285.0000 -82.18692 -77.68342 4.50349 2.36684 -77.92513 900.43558
|
|
1290.0000 -81.07038 -77.61312 3.45726 2.41213 -77.44046 879.54264
|
|
1295.0000 -81.18686 -76.96170 4.22516 2.50358 -76.46205 994.65609
|
|
1300.0000 -82.84385 -78.49721 4.34664 2.33965 -78.21599 868.39968
|
|
1305.0000 -82.78155 -78.63934 4.14221 2.33003 -78.31894 873.28794
|
|
1310.0000 -81.36647 -78.02060 3.34587 2.33509 -78.26482 854.93865
|
|
1315.0000 -81.45491 -76.18930 5.26561 2.51350 -76.35591 978.89651
|
|
1320.0000 -81.78177 -77.71904 4.06273 2.47910 -76.72399 970.68743
|
|
1325.0000 -81.43175 -77.87710 3.55465 2.33829 -78.23055 867.95877
|
|
1330.0000 -80.74273 -76.10632 4.63642 2.44623 -77.07560 935.81359
|
|
1335.0000 -81.78781 -76.60485 5.18297 2.53295 -76.14776 1022.26307
|
|
1340.0000 -82.52747 -78.49448 4.03300 2.36426 -77.95269 905.56920
|
|
1345.0000 -82.87332 -77.82583 5.04750 2.35713 -78.02899 904.43794
|
|
1350.0000 -82.06005 -77.08947 4.97059 2.43809 -77.16276 935.26368
|
|
1355.0000 -80.87893 -77.23840 3.64053 2.43939 -77.14884 934.35653
|
|
1360.0000 -80.97478 -77.00713 3.96765 2.45624 -76.96859 942.50644
|
|
1365.0000 -81.92393 -77.56308 4.36086 2.47517 -76.76601 1002.32433
|
|
1370.0000 -81.57706 -77.49018 4.08688 2.41102 -77.45237 955.28967
|
|
1375.0000 -82.06251 -78.10705 3.95547 2.36157 -77.98155 906.51872
|
|
1380.0000 -83.01481 -78.92452 4.09028 2.34021 -78.21007 866.61859
|
|
1385.0000 -80.77384 -76.89249 3.88135 2.36053 -77.99258 909.10624
|
|
1390.0000 -81.81164 -77.20174 4.60991 2.39389 -77.63566 929.84054
|
|
1395.0000 -81.67889 -77.58363 4.09526 2.44524 -77.08624 936.54780
|
|
1400.0000 -82.02642 -77.86773 4.15868 2.36226 -77.97411 861.01576
|
|
1405.0000 -81.43897 -78.08356 3.35542 2.36725 -77.92073 863.01112
|
|
1410.0000 -81.67305 -78.00159 3.67146 2.37573 -77.83003 880.83636
|
|
1415.0000 -81.71442 -77.61043 4.10399 2.34912 -78.11475 861.67522
|
|
1420.0000 -81.17510 -75.88578 5.28933 2.41027 -77.46039 944.06766
|
|
1425.0000 -80.92067 -76.73332 4.18735 2.51514 -76.33826 1013.79248
|
|
1430.0000 -80.71335 -76.16314 4.55021 2.51481 -76.34185 1035.27412
|
|
1435.0000 -81.76283 -77.01779 4.74504 2.42836 -77.26689 941.68892
|
|
1440.0000 -81.30852 -77.64353 3.66499 2.42818 -77.26873 934.67921
|
|
1445.0000 -80.12323 -76.48527 3.63796 2.45081 -77.02665 907.34960
|
|
1450.0000 -80.48929 -75.57306 4.91623 2.57657 -75.68107 979.95073
|
|
1455.0000 -82.45874 -77.28039 5.17835 2.45445 -76.98764 961.54833
|
|
1460.0000 -81.89694 -77.34795 4.54900 2.39881 -77.58303 923.36477
|
|
1465.0000 -81.63875 -77.63493 4.00382 2.47085 -76.81222 951.71716
|
|
1470.0000 -82.52817 -78.15091 4.37726 2.33769 -78.23701 850.01982
|
|
1475.0000 -81.37718 -76.47812 4.89905 2.39654 -77.60734 932.13327
|
|
1480.0000 -82.21939 -78.59490 3.62450 2.36754 -77.91758 897.26935
|
|
1485.0000 -81.88311 -78.30784 3.57527 2.31179 -78.51418 860.12355
|
|
1490.0000 -82.83146 -78.41880 4.41266 2.32956 -78.32397 893.05520
|
|
1495.0000 -80.66609 -76.44357 4.22252 2.46389 -76.88663 973.54262
|
|
1500.0000 -80.59934 -75.60679 4.99255 2.53969 -76.07564 1014.03765
|
|
MELTING PROCESS: loop number 7 T-loop= 1022.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1022.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.56410 -2.38046 -1.08748
|
|
force_rgl> df(natom) 1.45217 -2.65096 -0.16054
|
|
1505.0000 -80.65379 -75.53219 5.12160 2.60891 -75.33496 1122.35247
|
|
1510.0000 -80.55751 -75.41937 5.13814 2.47213 -76.79852 962.08860
|
|
1515.0000 -81.47909 -77.39263 4.08646 2.48802 -76.62853 1008.81208
|
|
1520.0000 -81.54348 -77.92160 3.62188 2.39687 -77.60381 922.84086
|
|
1525.0000 -82.68003 -77.68081 4.99922 2.44074 -77.13438 963.47411
|
|
1530.0000 -82.05718 -78.70126 3.35592 2.41824 -77.37513 951.60893
|
|
1535.0000 -82.09778 -77.76142 4.33636 2.29001 -78.74714 823.82131
|
|
1540.0000 -81.58786 -78.03259 3.55526 2.43815 -77.16214 910.70740
|
|
1545.0000 -81.53622 -76.34821 5.18801 2.45804 -76.94933 1021.89045
|
|
1550.0000 -81.08830 -76.87281 4.21549 2.50165 -76.48263 999.23224
|
|
1555.0000 -81.09355 -77.25540 3.83815 2.43044 -77.24458 950.77301
|
|
1560.0000 -81.76921 -77.32928 4.43993 2.35710 -78.02936 924.54156
|
|
1565.0000 -81.51908 -76.03682 5.48227 2.46864 -76.83583 982.78036
|
|
1570.0000 -81.21375 -76.91064 4.30312 2.48311 -76.68107 982.34428
|
|
1575.0000 -81.11741 -77.61973 3.49768 2.44382 -77.10138 955.04445
|
|
1580.0000 -82.55834 -77.00999 5.54835 2.42923 -77.25753 940.32733
|
|
1585.0000 -81.16068 -75.79161 5.36907 2.50117 -76.48782 1036.94185
|
|
1590.0000 -81.22317 -77.89095 3.33222 2.41397 -77.42087 932.90898
|
|
1595.0000 -81.61026 -77.86489 3.74537 2.35089 -78.09574 851.10163
|
|
1600.0000 -82.30503 -78.32978 3.97525 2.36422 -77.95314 881.88593
|
|
1605.0000 -81.00634 -77.27409 3.73226 2.37431 -77.84521 893.87842
|
|
1610.0000 -80.82278 -75.47521 5.34757 2.50320 -76.46603 943.96448
|
|
1615.0000 -80.97735 -76.25049 4.72686 2.59231 -75.51266 1070.20751
|
|
1620.0000 -81.96540 -76.40078 5.56462 2.49422 -76.56220 997.15215
|
|
1625.0000 -80.77827 -75.02116 5.75712 2.56342 -75.82176 1077.59847
|
|
1630.0000 -81.14829 -76.83142 4.31687 2.53844 -76.08896 1050.31157
|
|
1635.0000 -80.64974 -75.68968 4.96006 2.49873 -76.51392 1013.51495
|
|
1640.0000 -80.03867 -75.76087 4.27780 2.63018 -75.10735 1170.19773
|
|
1645.0000 -81.01345 -77.12935 3.88410 2.52896 -76.19044 1010.55474
|
|
1650.0000 -80.18759 -75.88228 4.30531 2.46799 -76.84279 920.78999
|
|
1655.0000 -80.06113 -74.73862 5.32252 2.59232 -75.51248 1001.73038
|
|
1660.0000 -80.01747 -74.97648 5.04099 2.66632 -74.72069 1081.31855
|
|
1665.0000 -79.84247 -75.28442 4.55805 2.62305 -75.18372 1068.87230
|
|
1670.0000 -82.18619 -76.19090 5.99529 2.58215 -75.62135 1123.95687
|
|
1675.0000 -81.76764 -76.88525 4.88239 2.42707 -77.28068 999.11108
|
|
1680.0000 -81.04741 -76.55502 4.49238 2.44714 -77.06595 981.86900
|
|
1685.0000 -81.31976 -77.58415 3.73561 2.43674 -77.17723 925.37278
|
|
1690.0000 -80.91166 -76.77821 4.13345 2.46346 -76.89124 936.84896
|
|
1695.0000 -81.19664 -75.82473 5.37190 2.46483 -76.87658 1042.63458
|
|
1700.0000 -80.76166 -75.66522 5.09644 2.56872 -75.76504 1087.16348
|
|
1705.0000 -80.87577 -75.50641 5.36937 2.56111 -75.84640 992.19333
|
|
1710.0000 -81.05422 -75.06794 5.98629 2.57261 -75.72336 1104.49421
|
|
1715.0000 -81.20778 -77.79816 3.40962 2.49287 -76.57661 969.11017
|
|
1720.0000 -81.36681 -76.86968 4.49713 2.40062 -77.56366 931.47037
|
|
1725.0000 -82.81374 -78.96847 3.84527 2.30294 -78.60879 871.78116
|
|
1730.0000 -81.20067 -76.95875 4.24192 2.37482 -77.83975 931.38974
|
|
1735.0000 -81.33324 -77.28138 4.05186 2.42944 -77.25530 972.25208
|
|
1740.0000 -81.59205 -77.95890 3.63314 2.39854 -77.58597 926.18038
|
|
1745.0000 -82.45057 -78.24182 4.20875 2.36150 -77.98220 932.70631
|
|
1750.0000 -81.38542 -77.40446 3.98096 2.40150 -77.55424 898.98782
|
|
MELTING PROCESS: loop number 8 T-loop= 1122.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1122.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.68022 5.68560 6.55227
|
|
force_rgl> df(natom) -0.16645 -8.71789 -10.13233
|
|
1755.0000 -79.84043 -76.09933 3.74110 2.42054 -77.35049 941.54921
|
|
1760.0000 -80.82730 -76.44972 4.37759 2.54165 -76.05468 1004.13774
|
|
1765.0000 -79.24894 -75.18743 4.06151 2.63382 -75.06849 1072.74666
|
|
1770.0000 -79.76652 -74.88819 4.87833 2.77159 -73.59438 1224.60248
|
|
1775.0000 -78.76508 -72.98185 5.78323 2.71985 -74.14798 1185.59227
|
|
1780.0000 -79.66022 -74.35208 5.30814 2.66206 -74.76625 1141.70251
|
|
1785.0000 -79.98299 -74.45271 5.53028 2.68439 -74.52733 1172.92695
|
|
1790.0000 -80.33581 -74.78419 5.55162 2.68422 -74.52921 1154.06716
|
|
1795.0000 -80.55261 -75.27928 5.27333 2.58324 -75.60968 1124.90511
|
|
1800.0000 -79.60481 -75.28324 4.32157 2.58990 -75.53844 1105.47376
|
|
1805.0000 -78.54236 -72.06178 6.48058 2.81314 -73.14976 1243.93570
|
|
1810.0000 -80.53508 -75.36110 5.17398 2.73453 -73.99089 1163.31402
|
|
1815.0000 -79.68983 -75.49638 4.19344 2.66005 -74.78775 1115.30586
|
|
1820.0000 -80.64705 -76.50327 4.14378 2.62456 -75.16755 1086.76713
|
|
1825.0000 -82.21807 -78.23079 3.98728 2.39725 -77.59976 921.32845
|
|
1830.0000 -81.23816 -76.67754 4.56062 2.39077 -77.66905 914.33249
|
|
1835.0000 -80.76357 -76.39335 4.37022 2.50185 -76.48048 965.60041
|
|
1840.0000 -80.60584 -76.87673 3.72910 2.48402 -76.67134 989.77787
|
|
1845.0000 -79.98378 -75.24371 4.74007 2.55825 -75.87701 1034.66331
|
|
1850.0000 -79.02226 -72.32847 6.69379 2.69510 -74.41281 1191.55184
|
|
1855.0000 -79.93408 -72.58547 7.34862 2.94087 -71.78310 1398.60977
|
|
1860.0000 -79.21330 -73.14629 6.06701 2.85473 -72.70471 1328.44347
|
|
1865.0000 -78.77338 -74.15812 4.61526 2.74075 -73.92431 1222.11868
|
|
1870.0000 -79.12334 -73.50030 5.62305 2.75650 -73.75584 1186.66867
|
|
1875.0000 -79.76815 -73.96669 5.80147 2.74065 -73.92534 1209.68230
|
|
1880.0000 -79.78900 -74.44770 5.34129 2.78467 -73.45437 1227.03151
|
|
1885.0000 -80.87492 -77.54982 3.32510 2.53462 -76.12987 987.08164
|
|
1890.0000 -80.77975 -76.73214 4.04761 2.47620 -76.75495 1004.24862
|
|
1895.0000 -82.58199 -77.67024 4.91175 2.48265 -76.68600 1000.57074
|
|
1900.0000 -81.38510 -75.81407 5.57103 2.54940 -75.97170 1066.93296
|
|
1905.0000 -80.31851 -76.19289 4.12562 2.59235 -75.51221 1033.57787
|
|
1910.0000 -79.71675 -74.93446 4.78228 2.63386 -75.06799 1099.84250
|
|
1915.0000 -80.41705 -75.70799 4.70906 2.62262 -75.18834 1137.50553
|
|
1920.0000 -80.89729 -76.49258 4.40471 2.55790 -75.88079 1054.81894
|
|
1925.0000 -79.65079 -74.39350 5.25729 2.64226 -74.97812 1147.17274
|
|
1930.0000 -80.25662 -75.13554 5.12108 2.62146 -75.20071 1099.24637
|
|
1935.0000 -80.00810 -74.57414 5.43396 2.67877 -74.58751 1182.04259
|
|
1940.0000 -80.10885 -73.92940 6.17945 2.78737 -73.42549 1240.87287
|
|
1945.0000 -81.18704 -74.46451 6.72253 2.71644 -74.18446 1242.80671
|
|
1950.0000 -79.98847 -75.40983 4.57864 2.60514 -75.37532 1168.01215
|
|
1955.0000 -80.62276 -76.21579 4.40697 2.61165 -75.30568 1105.15971
|
|
1960.0000 -80.66722 -76.24814 4.41908 2.51549 -76.33462 986.87138
|
|
1965.0000 -79.17413 -74.71208 4.46205 2.60725 -75.35270 1080.06278
|
|
1970.0000 -78.96985 -74.44611 4.52374 2.76066 -73.71133 1180.43009
|
|
1975.0000 -81.12167 -75.31844 5.80323 2.56807 -75.77192 1015.08475
|
|
1980.0000 -79.92056 -74.48870 5.43186 2.66174 -74.76970 1140.17157
|
|
1985.0000 -79.30351 -73.51394 5.78957 2.69351 -74.42981 1149.39209
|
|
1990.0000 -81.16289 -75.29010 5.87279 2.69767 -74.38529 1174.61759
|
|
1995.0000 -80.11572 -75.49572 4.62000 2.52156 -76.26958 1058.86194
|
|
2000.0000 -80.87508 -76.29828 4.57680 2.58356 -75.60621 1087.49404
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 1 [min], 31.8517622 [s].
|
|
main_MD> Deallocating global variables
|