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_54.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 = 54 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: 54 5400
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main_MD> Size of nv and nvoiz: 54 5400
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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 = 54
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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> 5.8137912912946288E-002 6.8970208351195522E-002 -5.3091973859983294E-002 initial drift of cluster / NP1 for coalescence
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init> 0.34827647526495376 0.35155207885307427 0.30384029968556092 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9115789716285898E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.77270 -2.61261 4.67043
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force_rgl> df(natom) 0.05411 -0.18484 0.75352
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preparo> THERMALIZATION PROCESS AT 316.71133235940084
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -133.77018802493200 2.5956024079872546 -136.36579043291925 3.8410540807398138E-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= 417.00000000000000
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main_MD> interactions number 1 at Temperature= 417.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.00865 0.78689 2.07570
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force_rgl> df(natom) 1.13039 0.61584 1.60707
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5.0000 -135.49047 -133.30115 2.18932 1.82185 -133.27188 352.21615
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10.0000 -135.21634 -132.19299 3.02335 1.86758 -132.61861 382.84528
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15.0000 -135.33771 -132.93212 2.40559 1.87740 -132.47825 408.52808
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20.0000 -135.28806 -132.69940 2.58866 1.87335 -132.53614 413.32740
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25.0000 -134.90785 -132.58539 2.32247 1.87147 -132.56303 399.48956
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30.0000 -134.92654 -131.61015 3.31640 1.88931 -132.30813 420.76006
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35.0000 -135.26678 -132.54206 2.72472 1.93151 -131.70526 471.38544
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40.0000 -134.79188 -132.28510 2.50678 1.88727 -132.33736 412.00518
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45.0000 -136.00644 -132.88695 3.11950 1.86863 -132.60356 421.32823
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50.0000 -135.41936 -132.35079 3.06857 1.84494 -132.94207 410.19606
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55.0000 -136.17993 -132.88407 3.29586 1.87814 -132.46779 447.29861
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60.0000 -135.72692 -133.01016 2.71677 1.84996 -132.87038 423.14467
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65.0000 -136.35909 -133.21537 3.14372 1.84259 -132.97560 410.70850
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70.0000 -135.65502 -132.13163 3.52339 1.85104 -132.85490 424.61048
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75.0000 -135.47548 -131.76348 3.71200 1.91908 -131.88287 482.18938
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80.0000 -136.16853 -132.87887 3.28966 1.89559 -132.21851 466.92801
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85.0000 -135.60691 -132.61666 2.99026 1.83417 -133.09589 414.09973
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90.0000 -136.24163 -133.46631 2.77532 1.82827 -133.18017 400.96231
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95.0000 -136.56678 -133.40387 3.16291 1.82772 -133.18814 407.78654
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100.0000 -136.04390 -132.96397 3.07993 1.84521 -132.93825 429.32666
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105.0000 -135.43671 -132.64640 2.79031 1.86872 -132.60238 447.87955
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110.0000 -135.86099 -132.32130 3.53969 1.85691 -132.77100 435.97286
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115.0000 -136.24952 -133.41087 2.83866 1.83053 -133.14791 407.17834
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120.0000 -135.62086 -132.47190 3.14896 1.83035 -133.15049 406.26366
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125.0000 -135.87576 -133.10309 2.77267 1.84117 -132.99589 409.16473
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130.0000 -135.85833 -133.21117 2.64716 1.85471 -132.80255 440.34405
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135.0000 -135.96805 -132.63849 3.32956 1.85497 -132.79877 432.20273
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140.0000 -135.68878 -132.24204 3.44673 1.89238 -132.26425 461.46527
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145.0000 -135.38050 -132.84987 2.53063 1.87601 -132.49815 440.00780
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150.0000 -136.24880 -133.36399 2.88481 1.81670 -133.34550 392.44419
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155.0000 -136.07638 -133.47491 2.60148 1.78952 -133.73376 362.79525
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160.0000 -135.50274 -132.06864 3.43410 1.84095 -132.99907 418.63800
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165.0000 -135.77052 -132.33689 3.43363 1.90522 -132.08092 481.02393
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170.0000 -135.64024 -132.88712 2.75312 1.86716 -132.62464 435.95259
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175.0000 -136.21895 -133.39307 2.82588 1.82553 -133.21942 388.40800
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180.0000 -135.79307 -132.51747 3.27559 1.84237 -132.97880 414.26099
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185.0000 -135.55407 -132.61135 2.94272 1.89258 -132.26143 461.22790
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190.0000 -134.84591 -131.90187 2.94404 1.89570 -132.21694 467.11287
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195.0000 -135.84067 -132.52441 3.31626 1.87786 -132.47177 443.97281
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200.0000 -135.45320 -132.57812 2.87509 1.87791 -132.47109 452.49077
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205.0000 -135.71887 -132.86923 2.84964 1.87160 -132.56111 440.00409
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210.0000 -135.20695 -132.09170 3.11525 1.87392 -132.52808 445.66454
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215.0000 -135.96658 -132.38391 3.58266 1.89576 -132.21597 497.07984
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220.0000 -136.05731 -133.22656 2.83075 1.84426 -132.95173 452.97497
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225.0000 -136.23033 -133.35520 2.87513 1.83085 -133.14339 438.71212
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230.0000 -136.76818 -133.79634 2.97183 1.78683 -133.77230 401.02062
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235.0000 -136.54012 -133.74608 2.79403 1.81070 -133.43119 425.28646
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240.0000 -136.50321 -133.18261 3.32060 1.81434 -133.37918 422.22474
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245.0000 -136.41740 -133.31505 3.10235 1.83507 -133.08305 449.20197
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250.0000 -136.49617 -134.27437 2.22180 1.77692 -133.91380 389.24948
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MELTING PROCESS: loop number 2 T-loop= 517.00000000000000
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main_MD> interactions number 2 at Temperature= 517.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.01196 -0.70120 3.97768
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force_rgl> df(natom) 1.87512 0.69513 -0.66455
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255.0000 -136.03742 -133.04166 2.99576 1.79491 -133.65685 409.17712
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260.0000 -136.20824 -132.45612 3.75212 1.88319 -132.39556 486.24041
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265.0000 -135.56550 -132.36104 3.20446 1.87169 -132.55988 477.54346
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270.0000 -135.92905 -132.07646 3.85259 1.90419 -132.09565 502.65409
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275.0000 -135.92063 -132.71290 3.20773 1.88972 -132.30237 494.75253
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280.0000 -136.24554 -132.81762 3.42792 1.85366 -132.81744 460.80882
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285.0000 -136.61782 -132.97927 3.63855 1.88710 -132.33973 487.89349
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290.0000 -135.31759 -131.54830 3.76929 1.90322 -132.10941 499.92947
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295.0000 -135.65015 -132.22503 3.42512 1.91398 -131.95575 509.78729
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300.0000 -135.31592 -131.59146 3.72446 1.90811 -132.03963 514.68900
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305.0000 -136.07906 -132.34051 3.73855 1.92052 -131.86230 525.29203
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310.0000 -136.77104 -132.91241 3.85863 1.84909 -132.88275 460.43765
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315.0000 -134.62046 -131.14929 3.47117 1.89071 -132.28823 504.15949
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320.0000 -135.97324 -132.31710 3.65615 1.94176 -131.55877 545.46991
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325.0000 -136.19646 -132.45906 3.73740 1.88625 -132.35195 495.14624
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330.0000 -136.40035 -132.92636 3.47398 1.85134 -132.85069 457.69670
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335.0000 -135.62027 -131.91090 3.70937 1.89294 -132.25635 500.71465
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340.0000 -135.17103 -131.38889 3.78214 1.92870 -131.74536 529.23146
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345.0000 -135.42883 -131.58682 3.84201 1.91741 -131.90675 524.16390
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350.0000 -135.22130 -131.55754 3.66376 1.95028 -131.43715 550.17668
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355.0000 -135.62099 -132.07348 3.54751 1.90774 -132.04488 517.97529
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360.0000 -135.64245 -132.36921 3.27323 1.91705 -131.91192 519.44425
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365.0000 -135.31595 -131.66721 3.64874 1.90747 -132.04870 513.53665
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370.0000 -134.98222 -131.42169 3.56053 1.92532 -131.79365 525.11118
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375.0000 -135.74656 -132.35789 3.38867 1.90951 -132.01961 517.16130
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380.0000 -135.89628 -132.87992 3.01635 1.89334 -132.25057 499.22835
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385.0000 -135.59290 -132.14307 3.44982 1.85228 -132.83714 456.55026
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390.0000 -135.70635 -132.73467 2.97169 1.91288 -131.97148 502.61202
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395.0000 -135.19517 -131.79968 3.39550 1.91127 -131.99449 512.12488
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400.0000 -135.41482 -131.63031 3.78452 1.94212 -131.55374 539.81935
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405.0000 -134.94029 -131.58381 3.35648 1.94878 -131.45851 552.55838
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410.0000 -135.69414 -131.51415 4.17999 1.94863 -131.46071 547.23226
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415.0000 -135.32051 -132.13462 3.18589 1.93610 -131.63966 540.68990
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420.0000 -136.27764 -132.92412 3.35352 1.87166 -132.56035 478.78415
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425.0000 -135.63610 -131.68892 3.94719 1.89148 -132.27721 501.94753
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430.0000 -135.93969 -132.27879 3.66089 1.90869 -132.03134 515.97624
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435.0000 -135.07665 -130.78347 4.29318 1.91724 -131.90920 515.31313
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440.0000 -134.74046 -130.92771 3.81275 2.00362 -130.67513 585.38977
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445.0000 -135.93201 -132.57303 3.35898 1.92060 -131.86113 520.39021
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450.0000 -135.97221 -131.81110 4.16111 1.87529 -132.50848 478.89861
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455.0000 -135.24152 -131.75152 3.49001 1.93301 -131.68390 532.20955
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460.0000 -135.57176 -132.44502 3.12674 1.90687 -132.05730 501.32193
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465.0000 -135.39608 -131.81164 3.58444 1.89320 -132.25262 496.66892
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470.0000 -136.13286 -133.01531 3.11754 1.89823 -132.18068 502.36521
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475.0000 -135.88413 -132.51256 3.37157 1.88037 -132.43585 490.84159
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480.0000 -135.67397 -132.36838 3.30559 1.83887 -133.02873 445.25089
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485.0000 -136.29926 -133.04538 3.25388 1.84438 -132.95010 457.13492
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490.0000 -135.64954 -132.67901 2.97053 1.83920 -133.02414 455.24194
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495.0000 -134.58453 -131.35048 3.23405 1.89498 -132.22713 503.04853
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500.0000 -135.85381 -132.67720 3.17661 1.90437 -132.09304 509.14769
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MELTING PROCESS: loop number 3 T-loop= 617.00000000000000
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main_MD> interactions number 3 at Temperature= 617.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.16763 0.40555 -0.16073
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force_rgl> df(natom) -0.26900 1.85810 -1.45801
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505.0000 -135.10526 -130.81798 4.28727 1.95607 -131.35441 553.06859
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510.0000 -135.61998 -130.45892 5.16106 1.99579 -130.78690 581.23751
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515.0000 -134.52928 -129.44440 5.08488 2.05786 -129.90010 630.58919
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520.0000 -133.73833 -129.10353 4.63480 2.11791 -129.04228 638.09352
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525.0000 -133.42631 -129.49978 3.92653 2.08334 -129.53617 595.62397
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530.0000 -133.63967 -129.63116 4.00851 2.07329 -129.67970 570.39663
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535.0000 -132.81697 -128.32791 4.48905 2.14662 -128.63207 611.26348
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540.0000 -131.99087 -128.57094 3.41993 2.17176 -128.27292 584.71524
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545.0000 -132.62949 -128.08080 4.54869 2.20246 -127.83427 650.77560
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550.0000 -132.04157 -128.25363 3.78794 2.17011 -128.29653 629.19751
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555.0000 -132.41572 -127.77928 4.63643 2.17578 -128.21549 608.08367
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560.0000 -132.65986 -127.86193 4.79792 2.21313 -127.68181 635.13051
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565.0000 -131.92817 -127.82606 4.10211 2.23400 -127.38378 687.33921
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570.0000 -132.13369 -127.74768 4.38600 2.21795 -127.61305 663.59481
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575.0000 -133.21466 -128.52913 4.68553 2.18566 -128.07426 639.68965
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580.0000 -132.69064 -127.97264 4.71800 2.15251 -128.54788 599.66641
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585.0000 -132.23993 -127.77517 4.46476 2.19885 -127.88593 624.21169
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590.0000 -131.70018 -127.74265 3.95753 2.19493 -127.94183 638.24273
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595.0000 -133.83770 -129.33161 4.50609 2.13032 -128.86492 602.13959
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600.0000 -132.96050 -128.59752 4.36298 2.08779 -129.47262 571.47406
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605.0000 -131.77293 -128.12386 3.64907 2.14142 -128.70634 613.54771
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610.0000 -132.84585 -128.11499 4.73086 2.21859 -127.60392 665.93468
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615.0000 -131.85907 -127.42054 4.43853 2.21073 -127.71620 647.44705
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620.0000 -132.40028 -128.71485 3.68544 2.16752 -128.33348 625.71633
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625.0000 -131.82965 -127.49603 4.33362 2.16843 -128.32047 613.38557
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630.0000 -133.03387 -128.91586 4.11801 2.17004 -128.29752 610.98809
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635.0000 -133.52326 -129.05000 4.47326 2.12086 -129.00010 578.30704
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640.0000 -132.90007 -128.66332 4.23676 2.14389 -128.67110 606.92679
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645.0000 -131.69829 -127.45572 4.24257 2.20374 -127.81607 626.89086
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650.0000 -132.25874 -127.27349 4.98526 2.22344 -127.53459 637.58648
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655.0000 -131.91110 -127.63741 4.27369 2.23861 -127.31784 649.18151
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660.0000 -131.70215 -126.42737 5.27478 2.30579 -126.35808 697.53259
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665.0000 -131.60731 -127.00647 4.60083 2.24745 -127.19151 684.57635
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670.0000 -132.07539 -127.70516 4.37024 2.24187 -127.27129 657.48347
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675.0000 -132.15370 -127.85910 4.29460 2.19766 -127.90291 604.07489
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680.0000 -132.31775 -128.57208 3.74567 2.14847 -128.60567 579.10166
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685.0000 -133.46784 -128.64536 4.82247 2.14159 -128.70390 599.06455
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690.0000 -132.65615 -128.70444 3.95171 2.14277 -128.68708 584.74920
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695.0000 -132.20106 -128.32315 3.87792 2.14699 -128.62679 593.64048
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700.0000 -133.61039 -129.27700 4.33339 2.13441 -128.80650 605.53977
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705.0000 -133.24414 -128.96246 4.28168 2.12806 -128.89726 602.49112
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710.0000 -133.60048 -129.39777 4.20271 2.11385 -129.10031 603.86000
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715.0000 -133.52432 -128.42280 5.10152 2.08598 -129.49846 573.35160
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720.0000 -132.57606 -128.32115 4.25491 2.13355 -128.81885 578.45896
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725.0000 -132.72592 -128.24259 4.48333 2.15611 -128.49646 619.15793
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730.0000 -133.14800 -127.65109 5.49690 2.18404 -128.09752 627.64451
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735.0000 -131.99944 -128.49240 3.50704 2.17740 -128.19238 626.70708
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740.0000 -132.91590 -128.91509 4.00081 2.12113 -128.99624 606.79154
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745.0000 -132.54092 -127.50787 5.03305 2.13360 -128.81814 638.71220
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750.0000 -132.61772 -128.29946 4.31826 2.19449 -127.94822 650.31363
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MELTING PROCESS: loop number 4 T-loop= 717.00000000000000
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main_MD> interactions number 4 at Temperature= 717.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.29202 -2.25174 -2.97493
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force_rgl> df(natom) 1.93613 -0.68044 -3.68411
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755.0000 -133.17169 -128.61809 4.55359 2.15148 -128.56271 606.97262
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760.0000 -130.76777 -126.29718 4.47060 2.25366 -127.10283 691.46589
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765.0000 -130.89993 -127.10243 3.79749 2.32366 -126.10279 715.45713
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770.0000 -132.00923 -127.76465 4.24458 2.23045 -127.43447 632.11950
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775.0000 -131.51396 -126.89877 4.61519 2.25711 -127.05360 693.39034
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780.0000 -131.80808 -127.74491 4.06317 2.24054 -127.29024 648.41220
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785.0000 -132.44453 -127.19622 5.24832 2.22419 -127.52384 669.59763
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790.0000 -131.66890 -126.84387 4.82503 2.29355 -126.53292 691.98153
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795.0000 -131.72379 -126.87528 4.84851 2.28524 -126.65161 708.53595
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800.0000 -131.76698 -126.59881 5.16816 2.25877 -127.02988 700.45069
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805.0000 -132.32694 -128.54122 3.78572 2.23769 -127.33097 673.13395
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810.0000 -130.33360 -126.04060 4.29300 2.28534 -126.65020 712.13885
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|
815.0000 -130.92154 -125.21367 5.70787 2.33345 -125.96291 756.76862
|
|
820.0000 -130.09945 -125.35626 4.74318 2.34687 -125.77125 775.38261
|
|
825.0000 -131.81092 -126.97907 4.83185 2.34379 -125.81522 713.06432
|
|
830.0000 -131.39665 -126.39744 4.99921 2.30585 -126.35722 689.08267
|
|
835.0000 -130.70089 -125.91549 4.78540 2.33353 -125.96180 704.74970
|
|
840.0000 -130.84840 -125.77005 5.07835 2.33709 -125.91086 744.90531
|
|
845.0000 -132.26983 -127.43005 4.83978 2.29900 -126.45507 723.72192
|
|
850.0000 -132.00674 -127.66939 4.33735 2.23971 -127.30216 675.18702
|
|
855.0000 -132.09648 -127.08954 5.00695 2.28582 -126.64339 716.35865
|
|
860.0000 -132.24138 -127.73794 4.50344 2.23148 -127.41979 694.19462
|
|
865.0000 -131.96340 -127.30590 4.65751 2.23442 -127.37769 685.85429
|
|
870.0000 -132.35288 -126.58359 5.76929 2.25875 -127.03016 709.10723
|
|
875.0000 -132.04493 -127.91118 4.13374 2.23175 -127.41589 669.20672
|
|
880.0000 -130.69316 -125.26300 5.43016 2.34644 -125.77739 744.47265
|
|
885.0000 -130.26884 -125.19504 5.07380 2.39431 -125.09347 762.83994
|
|
890.0000 -129.94968 -124.91358 5.03609 2.38844 -125.17727 782.89733
|
|
895.0000 -131.11185 -125.21361 5.89825 2.33329 -125.96520 734.31628
|
|
900.0000 -131.88186 -125.85493 6.02693 2.33819 -125.89514 744.69593
|
|
905.0000 -130.92429 -126.43804 4.48625 2.30046 -126.43416 709.13136
|
|
910.0000 -130.25229 -125.87913 4.37316 2.30006 -126.43995 700.29588
|
|
915.0000 -131.99891 -126.28805 5.71085 2.31414 -126.23874 746.88181
|
|
920.0000 -130.52696 -125.94665 4.58032 2.32158 -126.13245 723.60383
|
|
925.0000 -131.90829 -125.84511 6.06318 2.31176 -126.27273 730.52857
|
|
930.0000 -130.96632 -126.26885 4.69747 2.30685 -126.34292 728.61376
|
|
935.0000 -130.52270 -125.47873 5.04397 2.34406 -125.81129 716.54877
|
|
940.0000 -131.67451 -126.99647 4.67804 2.28235 -126.69290 723.39362
|
|
945.0000 -130.02469 -124.77724 5.24745 2.37474 -125.37302 734.20064
|
|
950.0000 -130.80002 -126.36012 4.43991 2.37388 -125.38531 743.01017
|
|
955.0000 -131.88287 -125.94296 5.93991 2.35894 -125.59873 745.93136
|
|
960.0000 -130.86682 -125.42694 5.43989 2.40783 -124.90021 790.39827
|
|
965.0000 -131.98125 -127.58465 4.39660 2.31030 -126.29366 697.51187
|
|
970.0000 -131.63429 -126.40979 5.22450 2.30232 -126.40760 713.05149
|
|
975.0000 -132.46448 -126.18847 6.27601 2.33649 -125.91948 736.12741
|
|
980.0000 -131.25730 -125.75432 5.50297 2.33785 -125.90008 699.73768
|
|
985.0000 -132.07334 -126.24855 5.82479 2.35437 -125.66403 763.61488
|
|
990.0000 -132.28440 -127.92576 4.35864 2.23317 -127.39564 672.54868
|
|
995.0000 -131.79609 -127.59833 4.19775 2.21637 -127.63560 676.77603
|
|
1000.0000 -132.14609 -127.35181 4.79428 2.21913 -127.59620 669.63177
|
|
MELTING PROCESS: loop number 5 T-loop= 817.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 817.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.85396 -1.97157 2.05161
|
|
force_rgl> df(natom) 1.85791 2.00053 4.45823
|
|
1005.0000 -131.65776 -127.37513 4.28263 2.24253 -127.26185 678.86740
|
|
1010.0000 -130.55219 -125.99273 4.55946 2.31067 -126.28839 739.19196
|
|
1015.0000 -130.38975 -125.46118 4.92857 2.34392 -125.81327 763.96857
|
|
1020.0000 -129.86244 -124.71314 5.14930 2.46346 -124.10555 821.63303
|
|
1025.0000 -130.63167 -124.03157 6.60010 2.46928 -124.02241 811.89715
|
|
1030.0000 -130.05522 -124.18195 5.87327 2.47079 -124.00078 845.73065
|
|
1035.0000 -130.39754 -124.39647 6.00107 2.46479 -124.08653 821.52350
|
|
1040.0000 -131.05205 -125.27448 5.77757 2.42038 -124.72095 839.64237
|
|
1045.0000 -130.17166 -123.94732 6.22434 2.41497 -124.79831 788.85041
|
|
1050.0000 -129.35813 -124.55267 4.80546 2.44231 -124.40768 802.56632
|
|
1055.0000 -129.56086 -123.74745 5.81340 2.44173 -124.41599 802.05675
|
|
1060.0000 -129.97973 -124.78901 5.19072 2.48047 -123.86249 859.63287
|
|
1065.0000 -129.78343 -123.83930 5.94413 2.39359 -125.10378 755.13547
|
|
1070.0000 -129.62467 -123.95853 5.66614 2.44822 -124.32325 809.89345
|
|
1075.0000 -130.81019 -124.53364 6.27655 2.42657 -124.63252 798.54002
|
|
1080.0000 -130.47717 -124.79665 5.68052 2.44052 -124.43328 824.28827
|
|
1085.0000 -131.09557 -125.42081 5.67476 2.41623 -124.78025 807.30910
|
|
1090.0000 -130.34298 -125.33488 5.00810 2.38885 -125.17149 786.11149
|
|
1095.0000 -130.14472 -124.58647 5.55826 2.42328 -124.67951 789.65946
|
|
1100.0000 -129.41514 -123.88937 5.52577 2.44977 -124.30103 815.93445
|
|
1105.0000 -129.75828 -123.29031 6.46797 2.54178 -122.98657 893.82604
|
|
1110.0000 -129.00691 -122.60173 6.40518 2.49842 -123.60598 808.11718
|
|
1115.0000 -128.44891 -122.74927 5.69963 2.55697 -122.76959 840.96706
|
|
1120.0000 -129.15658 -123.52836 5.62821 2.50694 -123.48431 808.54690
|
|
1125.0000 -129.61014 -123.39219 6.21794 2.50486 -123.51398 843.48446
|
|
1130.0000 -129.75869 -124.02216 5.73653 2.48218 -123.83801 819.42506
|
|
1135.0000 -129.15932 -122.54801 6.61131 2.55533 -122.79296 931.02016
|
|
1140.0000 -131.18165 -125.33283 5.84881 2.45976 -124.15839 834.01549
|
|
1145.0000 -130.59491 -124.40835 6.18656 2.38972 -125.15906 784.70093
|
|
1150.0000 -130.19884 -124.69532 5.50352 2.41906 -124.73990 786.35577
|
|
1155.0000 -129.71712 -123.28879 6.42832 2.46165 -124.13135 844.49491
|
|
1160.0000 -127.45603 -121.93073 5.52530 2.59319 -122.25215 923.34005
|
|
1165.0000 -129.15162 -123.63601 5.51560 2.56996 -122.58405 911.46056
|
|
1170.0000 -129.42117 -123.02936 6.39181 2.55082 -122.85746 895.63091
|
|
1175.0000 -132.49302 -125.84574 6.64728 2.43880 -124.45786 826.41476
|
|
1180.0000 -132.30557 -127.17237 5.13320 2.24748 -127.19111 698.87024
|
|
1185.0000 -131.75432 -126.01819 5.73613 2.26547 -126.93413 685.74632
|
|
1190.0000 -131.68372 -126.57360 5.11012 2.35059 -125.71799 746.96759
|
|
1195.0000 -130.83269 -124.74841 6.08428 2.37047 -125.43395 766.35492
|
|
1200.0000 -131.15210 -125.49651 5.65559 2.45085 -124.28570 852.31536
|
|
1205.0000 -130.23520 -124.10134 6.13386 2.45612 -124.21034 837.91156
|
|
1210.0000 -130.16223 -124.88518 5.27705 2.45494 -124.22729 800.56328
|
|
1215.0000 -131.35440 -125.32567 6.02873 2.43492 -124.51330 829.17754
|
|
1220.0000 -130.47956 -124.26346 6.21609 2.39456 -125.08979 802.04753
|
|
1225.0000 -131.40955 -125.18043 6.22912 2.40997 -124.86977 792.67711
|
|
1230.0000 -130.46888 -124.26960 6.19928 2.40401 -124.95487 789.83733
|
|
1235.0000 -129.97660 -123.18865 6.78794 2.54894 -122.88436 902.31918
|
|
1240.0000 -128.99913 -123.95556 5.04358 2.47102 -123.99744 836.18781
|
|
1245.0000 -129.77445 -123.32436 6.45009 2.45554 -124.21872 811.71143
|
|
1250.0000 -130.36542 -124.52349 5.84192 2.43019 -124.58082 810.32887
|
|
MELTING PROCESS: loop number 6 T-loop= 917.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 917.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.91351 -0.11437 0.27658
|
|
force_rgl> df(natom) 2.24816 1.11098 0.85246
|
|
1255.0000 -128.75886 -123.37530 5.38356 2.49862 -123.60317 863.44879
|
|
1260.0000 -128.92801 -122.99646 5.93155 2.54258 -122.97516 892.49321
|
|
1265.0000 -129.20167 -123.36235 5.83933 2.55843 -122.74866 865.60549
|
|
1270.0000 -127.61638 -121.96693 5.64945 2.60851 -122.03329 952.55340
|
|
1275.0000 -129.24320 -123.94949 5.29371 2.57704 -122.48277 945.05592
|
|
1280.0000 -128.64150 -122.40377 6.23773 2.53407 -123.09675 866.34589
|
|
1285.0000 -128.82168 -121.97214 6.84954 2.49143 -123.70590 845.33220
|
|
1290.0000 -128.75675 -122.79882 5.95794 2.61440 -121.94905 956.64078
|
|
1295.0000 -129.25843 -121.64954 7.60890 2.56148 -122.70513 906.72818
|
|
1300.0000 -128.02107 -123.17779 4.84328 2.54037 -123.00670 863.35408
|
|
1305.0000 -128.71760 -122.20851 6.50909 2.59173 -122.27290 920.24474
|
|
1310.0000 -129.44301 -123.88959 5.55342 2.48211 -123.83902 875.22861
|
|
1315.0000 -129.54780 -123.03530 6.51250 2.53381 -123.10043 890.98459
|
|
1320.0000 -130.27947 -123.84410 6.43537 2.45392 -124.24177 842.88864
|
|
1325.0000 -128.99082 -122.76993 6.22089 2.53234 -123.12141 922.62526
|
|
1330.0000 -128.26662 -122.35538 5.91124 2.55242 -122.83451 924.16001
|
|
1335.0000 -127.27521 -121.76254 5.51267 2.57329 -122.53640 928.16786
|
|
1340.0000 -127.54608 -119.42310 8.12298 2.67527 -121.07943 985.21549
|
|
1345.0000 -128.12444 -121.70507 6.41937 2.66266 -121.25968 991.15698
|
|
1350.0000 -130.10765 -123.90558 6.20207 2.56444 -122.66287 915.00376
|
|
1355.0000 -130.10981 -124.77865 5.33116 2.44965 -124.30285 828.22609
|
|
1360.0000 -130.23445 -124.68696 5.54749 2.43882 -124.45749 835.13039
|
|
1365.0000 -129.64479 -123.17682 6.46796 2.44620 -124.35215 821.14550
|
|
1370.0000 -127.83234 -122.38844 5.44390 2.54692 -122.91318 884.57275
|
|
1375.0000 -128.40663 -120.83148 7.57515 2.64309 -121.53918 965.49357
|
|
1380.0000 -128.82828 -123.09219 5.73608 2.60710 -122.05334 935.00505
|
|
1385.0000 -129.44294 -123.27223 6.17070 2.57211 -122.55328 911.64482
|
|
1390.0000 -129.12898 -122.92400 6.20498 2.53920 -123.02343 894.95178
|
|
1395.0000 -129.26286 -122.88212 6.38074 2.56207 -122.69674 873.92435
|
|
1400.0000 -128.73791 -123.22928 5.50863 2.55392 -122.81309 904.98610
|
|
1405.0000 -129.11942 -121.81077 7.30864 2.53504 -123.08292 890.07523
|
|
1410.0000 -129.52815 -121.42260 8.10555 2.66328 -121.25071 1000.87237
|
|
1415.0000 -128.52693 -121.49220 7.03473 2.63181 -121.70040 974.32570
|
|
1420.0000 -127.45145 -121.10648 6.34498 2.67230 -121.12192 981.27439
|
|
1425.0000 -128.13991 -122.01713 6.12279 2.64247 -121.54802 1003.45906
|
|
1430.0000 -128.26831 -120.89826 7.37005 2.65647 -121.34803 973.07327
|
|
1435.0000 -128.68284 -123.23561 5.44724 2.59008 -122.29659 918.54867
|
|
1440.0000 -129.37761 -123.85602 5.52159 2.54813 -122.89581 910.78132
|
|
1445.0000 -130.34310 -123.86719 6.47591 2.46589 -124.07074 814.60856
|
|
1450.0000 -128.75315 -122.00925 6.74390 2.55030 -122.86482 918.58664
|
|
1455.0000 -128.24114 -121.93580 6.30534 2.66162 -121.27447 954.48374
|
|
1460.0000 -127.89055 -122.05089 5.83966 2.63574 -121.64424 895.49397
|
|
1465.0000 -128.63466 -122.51840 6.11626 2.57247 -122.54811 892.42939
|
|
1470.0000 -128.52957 -123.58947 4.94010 2.49684 -123.62863 822.44530
|
|
1475.0000 -129.84811 -123.34647 6.50164 2.51469 -123.37355 870.89539
|
|
1480.0000 -130.40891 -123.28688 7.12204 2.48573 -123.78728 870.06973
|
|
1485.0000 -129.65778 -123.81940 5.83838 2.51891 -123.31334 920.64178
|
|
1490.0000 -130.36493 -123.70681 6.65812 2.49802 -123.61172 885.29709
|
|
1495.0000 -130.07008 -123.49551 6.57456 2.51107 -123.42538 859.19505
|
|
1500.0000 -129.60729 -123.02518 6.58210 2.53355 -123.10411 902.92911
|
|
MELTING PROCESS: loop number 7 T-loop= 1017.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1017.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.82554 0.49990 1.09828
|
|
force_rgl> df(natom) -1.57366 -0.76638 -1.48878
|
|
1505.0000 -127.93543 -120.80827 7.12715 2.62928 -121.73649 940.25110
|
|
1510.0000 -128.63675 -121.81836 6.81840 2.61491 -121.94185 980.89279
|
|
1515.0000 -127.98196 -122.47658 5.50538 2.61157 -121.98952 935.74362
|
|
1520.0000 -129.38680 -123.24730 6.13950 2.52394 -123.24151 883.11080
|
|
1525.0000 -130.10393 -122.15048 7.95345 2.55998 -122.72656 949.35730
|
|
1530.0000 -127.28117 -120.29445 6.98672 2.58725 -122.33696 940.28123
|
|
1535.0000 -127.45712 -119.95348 7.50363 2.70658 -120.63216 1010.19066
|
|
1540.0000 -129.78394 -123.19787 6.58607 2.65203 -121.41144 968.16016
|
|
1545.0000 -126.17648 -120.07265 6.10383 2.59423 -122.23730 906.96753
|
|
1550.0000 -127.99381 -120.72560 7.26821 2.77335 -119.67818 1042.45211
|
|
1555.0000 -126.41001 -119.52174 6.88827 2.74549 -120.07621 1046.87215
|
|
1560.0000 -127.48059 -119.65406 7.82654 2.80905 -119.16814 1098.34916
|
|
1565.0000 -127.16125 -120.39569 6.76556 2.81651 -119.06164 1113.01741
|
|
1570.0000 -125.67732 -118.83723 6.84008 2.76594 -119.78410 1055.24392
|
|
1575.0000 -128.02779 -120.92904 7.09875 2.74326 -120.10815 1049.60339
|
|
1580.0000 -127.14273 -120.35542 6.78732 2.76270 -119.83036 1046.98646
|
|
1585.0000 -126.29711 -120.17179 6.12533 2.71394 -120.52704 1011.99137
|
|
1590.0000 -127.87059 -121.03833 6.83225 2.72617 -120.35231 1023.86284
|
|
1595.0000 -127.45876 -119.84037 7.61838 2.73986 -120.15674 1061.58557
|
|
1600.0000 -127.72982 -120.06072 7.66910 2.75105 -119.99679 1037.98477
|
|
1605.0000 -127.18891 -119.83454 7.35436 2.74705 -120.05391 1038.97888
|
|
1610.0000 -127.10603 -120.82083 6.28520 2.68327 -120.96520 998.62676
|
|
1615.0000 -126.63681 -118.41394 8.22287 2.73658 -120.20361 1043.14235
|
|
1620.0000 -127.27490 -119.10796 8.16694 2.85971 -118.44442 1104.53659
|
|
1625.0000 -127.23651 -120.83164 6.40488 2.75642 -119.92008 1044.34627
|
|
1630.0000 -127.84220 -120.54874 7.29346 2.72824 -120.32270 1035.63064
|
|
1635.0000 -128.93798 -122.57221 6.36577 2.62733 -121.76436 968.72710
|
|
1640.0000 -129.46151 -122.59047 6.87104 2.60899 -122.02639 950.80521
|
|
1645.0000 -128.21536 -122.53639 5.67898 2.63078 -121.71514 954.79771
|
|
1650.0000 -128.48988 -122.15739 6.33248 2.58990 -122.29906 930.54276
|
|
1655.0000 -130.02956 -123.73653 6.29303 2.56388 -122.67082 908.21866
|
|
1660.0000 -129.18522 -123.11708 6.06813 2.52487 -123.22822 849.60484
|
|
1665.0000 -129.65915 -123.40648 6.25268 2.57256 -122.54679 926.84587
|
|
1670.0000 -129.38157 -122.71090 6.67067 2.56048 -122.71949 903.14954
|
|
1675.0000 -126.13705 -118.66129 7.47576 2.66999 -121.15494 1004.21572
|
|
1680.0000 -124.43752 -116.58936 7.84816 2.94209 -117.26746 1171.14125
|
|
1685.0000 -126.37982 -117.81827 8.56155 2.89562 -117.93138 1136.98851
|
|
1690.0000 -124.68771 -117.94765 6.74006 2.89387 -117.95641 1135.79860
|
|
1695.0000 -127.75765 -121.62652 6.13113 2.77759 -119.61767 1063.16524
|
|
1700.0000 -128.75093 -122.06152 6.68941 2.60262 -122.11742 924.29837
|
|
1705.0000 -126.90132 -120.21153 6.68979 2.77039 -119.72053 1100.47949
|
|
1710.0000 -125.82441 -119.60568 6.21873 2.78341 -119.53452 1044.98714
|
|
1715.0000 -127.12375 -120.28990 6.83385 2.75083 -119.99990 1069.62982
|
|
1720.0000 -127.40023 -120.37805 7.02217 2.74461 -120.08876 1068.49713
|
|
1725.0000 -127.10107 -119.87477 7.22630 2.76363 -119.81713 1036.14280
|
|
1730.0000 -126.21040 -119.54789 6.66251 2.79339 -119.39195 1093.36201
|
|
1735.0000 -127.92669 -120.12675 7.79994 2.79573 -119.35855 1066.24085
|
|
1740.0000 -128.10817 -120.54157 7.56659 2.71801 -120.46885 1035.75189
|
|
1745.0000 -126.96492 -118.98370 7.98123 2.85142 -118.56292 1130.68574
|
|
1750.0000 -127.57600 -120.52648 7.04952 2.79757 -119.33221 1084.02051
|
|
MELTING PROCESS: loop number 8 T-loop= 1117.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1117.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.10183 1.01051 1.73527
|
|
force_rgl> df(natom) 2.39910 1.36405 -1.82757
|
|
1755.0000 -127.59340 -120.03768 7.55573 2.73751 -120.19023 1075.69704
|
|
1760.0000 -126.07192 -120.19330 5.87863 2.77239 -119.69191 1052.38493
|
|
1765.0000 -126.09649 -118.66920 7.42730 2.82400 -118.95459 1104.34847
|
|
1770.0000 -125.67565 -116.60752 9.06813 2.87195 -118.26951 1131.69418
|
|
1775.0000 -125.89651 -119.56905 6.32746 2.87214 -118.26679 1108.30962
|
|
1780.0000 -128.41425 -121.50740 6.90685 2.78264 -119.54546 1090.41308
|
|
1785.0000 -127.44028 -119.06661 8.37368 2.77920 -119.59464 1081.99838
|
|
1790.0000 -125.43479 -117.28816 8.14663 2.90976 -117.72935 1159.68809
|
|
1795.0000 -126.02508 -117.45860 8.56648 2.97075 -116.85801 1197.39141
|
|
1800.0000 -124.90447 -117.34024 7.56424 2.96837 -116.89211 1213.26183
|
|
1805.0000 -125.18738 -116.81670 8.37068 2.93672 -117.34416 1167.45329
|
|
1810.0000 -125.55883 -117.48923 8.06960 2.95624 -117.06532 1201.56252
|
|
1815.0000 -125.89392 -118.90415 6.98977 2.83985 -118.72822 1104.16066
|
|
1820.0000 -125.32119 -118.19006 7.13114 2.85410 -118.52462 1103.95502
|
|
1825.0000 -125.95926 -118.31694 7.64231 2.93155 -117.41815 1200.63018
|
|
1830.0000 -124.12378 -116.56963 7.55415 2.94109 -117.28179 1180.80989
|
|
1835.0000 -124.84565 -118.49884 6.34680 2.93932 -117.30711 1188.15739
|
|
1840.0000 -125.98617 -117.61471 8.37145 2.89996 -117.86937 1148.99933
|
|
1845.0000 -126.21563 -117.52959 8.68604 2.91456 -117.66079 1170.90850
|
|
1850.0000 -127.14038 -117.41547 9.72491 2.91067 -117.71638 1147.32112
|
|
1855.0000 -126.33363 -118.70336 7.63027 2.91189 -117.69891 1186.54215
|
|
1860.0000 -127.35078 -120.05925 7.29152 2.85926 -118.45088 1161.39529
|
|
1865.0000 -126.73194 -118.55811 8.17383 2.78604 -119.49698 1091.29289
|
|
1870.0000 -127.56050 -119.41302 8.14748 2.82726 -118.90797 1092.32690
|
|
1875.0000 -125.64710 -117.93058 7.71651 2.83734 -118.76400 1108.76274
|
|
1880.0000 -127.14286 -118.44233 8.70054 2.92671 -117.48719 1176.05698
|
|
1885.0000 -126.77752 -120.36930 6.40822 2.74728 -120.05067 1028.17396
|
|
1890.0000 -127.08847 -120.00104 7.08743 2.70204 -120.69706 1004.97023
|
|
1895.0000 -128.03002 -121.95646 6.07356 2.69679 -120.77196 1005.17817
|
|
1900.0000 -127.90682 -120.53906 7.36776 2.65527 -121.36513 978.64242
|
|
1905.0000 -128.06873 -120.75865 7.31008 2.68914 -120.88124 987.24000
|
|
1910.0000 -129.29781 -120.63988 8.65794 2.73245 -120.26252 1019.41009
|
|
1915.0000 -124.01673 -116.08565 7.93107 2.84038 -118.72063 1116.01956
|
|
1920.0000 -125.78321 -117.07682 8.70639 2.97113 -116.85259 1191.60028
|
|
1925.0000 -125.63196 -116.86318 8.76878 3.03747 -115.90487 1293.07541
|
|
1930.0000 -127.73392 -119.35957 8.37434 2.79313 -119.39558 1076.57377
|
|
1935.0000 -127.93411 -118.13322 9.80089 2.80582 -119.21429 1073.86767
|
|
1940.0000 -125.36894 -116.00638 9.36256 3.00134 -116.42097 1200.52655
|
|
1945.0000 -126.60027 -117.13052 9.46974 2.93391 -117.38441 1147.25001
|
|
1950.0000 -126.09659 -117.10087 8.99572 2.98456 -116.66080 1233.82980
|
|
1955.0000 -125.96691 -118.97126 6.99565 2.87277 -118.25783 1079.12553
|
|
1960.0000 -128.41716 -120.17515 8.24201 2.85013 -118.58134 1120.12017
|
|
1965.0000 -128.41832 -120.78156 7.63676 2.72131 -120.42175 1056.91834
|
|
1970.0000 -127.85217 -119.33153 8.52064 2.69620 -120.78045 1036.57333
|
|
1975.0000 -125.67670 -117.73203 7.94467 2.86671 -118.34448 1137.56466
|
|
1980.0000 -124.31903 -116.59445 7.72458 3.00450 -116.37591 1236.31929
|
|
1985.0000 -126.26915 -118.54080 7.72835 2.98373 -116.67268 1209.84092
|
|
1990.0000 -124.71465 -116.66645 8.04821 2.92841 -117.46298 1153.10796
|
|
1995.0000 -125.95748 -117.57185 8.38563 2.97846 -116.74788 1201.03164
|
|
2000.0000 -123.94970 -115.20264 8.74705 2.97553 -116.78973 1245.99657
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 2 [min], 23.3325730 [s].
|
|
main_MD> Deallocating global variables
|