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_33.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 = 33 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: 33 3300
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main_MD> Size of nv and nvoiz: 33 3300
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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 = 33
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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> 0.13003498253256332 8.2245641109818343E-002 -0.14452229906269740 initial drift of cluster / NP1 for coalescence
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init> 0.34337407591138525 0.31617030222619835 0.31585982274416741 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9145917063137677E-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) -0.12537 -1.42306 -2.44525
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force_rgl> df(natom) 0.76150 0.53758 -2.63033
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preparo> THERMALIZATION PROCESS AT 318.22322581553811
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -80.311058311782460 0.72616534600710814 -81.037223657789568 3.6893679503314283E-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= 418.00000000000000
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main_MD> interactions number 1 at Temperature= 418.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.58476 0.95721 0.50735
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force_rgl> df(natom) -0.25857 -0.06042 1.01314
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5.0000 -80.77640 -79.25416 1.52224 1.70229 -79.83638 308.33892
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10.0000 -80.85364 -78.62262 2.23102 1.79600 -78.87222 418.70891
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15.0000 -80.72075 -78.99807 1.72268 1.78818 -78.95273 399.27905
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20.0000 -80.23657 -78.08327 2.15330 1.83629 -78.45778 459.60660
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25.0000 -80.25966 -78.00505 2.25462 1.87217 -78.08859 471.52954
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30.0000 -81.02697 -78.81236 2.21460 1.82196 -78.60512 447.28683
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35.0000 -80.55782 -78.60065 1.95717 1.79776 -78.85414 428.71421
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40.0000 -80.29393 -78.21079 2.08314 1.85393 -78.27624 460.66698
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45.0000 -80.46019 -79.01872 1.44146 1.80487 -78.78105 429.47978
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50.0000 -80.82433 -79.09405 1.73028 1.75624 -79.28136 367.62930
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55.0000 -80.65358 -79.00379 1.64978 1.77267 -79.11229 392.34987
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60.0000 -80.76383 -79.27851 1.48532 1.77982 -79.03868 408.74967
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65.0000 -80.45218 -78.60663 1.84555 1.76572 -79.18383 391.61870
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70.0000 -80.72487 -78.74854 1.97633 1.81881 -78.63758 432.32791
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75.0000 -80.29038 -78.36947 1.92091 1.77953 -79.04168 405.09336
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80.0000 -80.87610 -78.69621 2.17990 1.82311 -78.59333 438.01882
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85.0000 -80.24504 -78.75751 1.48753 1.83876 -78.43233 454.49207
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90.0000 -80.51325 -78.76789 1.74535 1.80867 -78.74188 409.84868
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95.0000 -80.31215 -78.38378 1.92837 1.83148 -78.50728 421.47782
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100.0000 -80.49783 -78.24194 2.25588 1.82743 -78.54886 431.59054
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105.0000 -80.24389 -78.88959 1.35430 1.82531 -78.57073 403.72457
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110.0000 -80.12459 -78.48664 1.63795 1.82369 -78.58732 412.89224
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115.0000 -80.23560 -78.30261 1.93300 1.83400 -78.48133 438.50203
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120.0000 -80.02882 -78.47060 1.55823 1.83835 -78.43660 448.90986
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125.0000 -80.20367 -78.43536 1.76832 1.84851 -78.33204 447.40551
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130.0000 -79.87574 -78.32777 1.54798 1.85617 -78.25320 459.04019
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135.0000 -80.05428 -78.45186 1.60242 1.85645 -78.25029 465.19020
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140.0000 -80.61233 -78.70814 1.90419 1.82174 -78.60743 414.54495
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145.0000 -80.01684 -78.42995 1.58689 1.82740 -78.54920 404.92885
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150.0000 -80.41728 -78.79325 1.62403 1.84658 -78.35187 426.58973
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155.0000 -80.47867 -78.62752 1.85115 1.81307 -78.69661 416.18398
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160.0000 -80.49769 -78.86655 1.63114 1.78889 -78.94542 383.06889
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165.0000 -80.36875 -78.70608 1.66267 1.81472 -78.67965 408.72805
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170.0000 -80.67876 -79.05294 1.62582 1.79751 -78.85670 391.22935
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175.0000 -80.39806 -79.18471 1.21335 1.77316 -79.10724 367.58161
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180.0000 -79.97795 -78.16335 1.81460 1.82076 -78.61754 406.74441
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185.0000 -80.78473 -78.54228 2.24244 1.85080 -78.30841 448.19387
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190.0000 -80.71985 -78.79369 1.92616 1.80876 -78.74095 419.76617
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195.0000 -80.30266 -78.27780 2.02485 1.82955 -78.52710 444.98504
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200.0000 -79.93013 -78.22561 1.70452 1.86231 -78.18999 467.71918
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205.0000 -80.28565 -78.48409 1.80156 1.84578 -78.36006 445.94297
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210.0000 -80.45060 -78.55871 1.89189 1.83502 -78.47081 436.58075
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215.0000 -80.65123 -78.78011 1.87112 1.81906 -78.63497 425.38115
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220.0000 -80.19606 -78.37305 1.82301 1.82245 -78.60017 414.17361
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225.0000 -80.47663 -78.43339 2.04324 1.83068 -78.51545 422.86193
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230.0000 -80.25535 -78.50739 1.74796 1.84191 -78.39987 445.82603
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235.0000 -80.67983 -78.18503 2.49480 1.87123 -78.09827 494.86151
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240.0000 -80.09382 -78.47429 1.61954 1.86649 -78.14707 470.51535
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245.0000 -80.56641 -78.59393 1.97248 1.80529 -78.77670 402.73327
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250.0000 -80.46202 -78.81580 1.64622 1.82131 -78.61182 426.35282
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MELTING PROCESS: loop number 2 T-loop= 518.00000000000000
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main_MD> interactions number 2 at Temperature= 518.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.27310 3.18107 3.12095
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force_rgl> df(natom) 0.14927 -1.15185 -0.02573
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255.0000 -80.22988 -78.64634 1.58354 1.79371 -78.89580 406.73279
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260.0000 -80.35446 -78.21036 2.14410 1.84600 -78.35784 456.79764
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265.0000 -80.65782 -78.96486 1.69296 1.82403 -78.58388 427.74963
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270.0000 -80.02466 -78.38279 1.64187 1.83810 -78.43914 450.93886
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275.0000 -80.54899 -78.56631 1.98268 1.82399 -78.58432 445.67218
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280.0000 -80.23118 -77.94186 2.28932 1.88648 -77.94138 511.46709
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285.0000 -79.74098 -77.85292 1.88807 1.88700 -77.93605 500.70501
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290.0000 -79.71693 -77.05631 2.66062 1.96674 -77.11559 573.70534
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295.0000 -79.52354 -77.31352 2.21003 1.93210 -77.47202 554.56582
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300.0000 -79.84613 -77.38922 2.45691 1.91513 -77.64662 488.01646
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305.0000 -79.97882 -77.47166 2.50716 1.93467 -77.44556 543.66318
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310.0000 -79.40806 -77.55122 1.85683 1.95418 -77.24485 536.41554
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315.0000 -79.84666 -77.68649 2.16016 1.93137 -77.47952 518.09869
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320.0000 -79.72837 -77.86416 1.86421 1.90063 -77.79574 495.32409
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325.0000 -79.76638 -77.82570 1.94068 1.87853 -78.02315 489.17775
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330.0000 -79.81601 -77.90100 1.91501 1.89579 -77.84561 455.94098
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335.0000 -79.52080 -77.39061 2.13018 1.91411 -77.65706 506.39134
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340.0000 -79.61544 -76.53303 3.08241 1.98904 -76.88620 582.33575
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345.0000 -79.53243 -77.25277 2.27966 2.00644 -76.70714 610.42940
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350.0000 -79.50395 -76.79181 2.71213 2.01743 -76.59415 593.13371
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355.0000 -78.94619 -76.24439 2.70180 2.00768 -76.69446 581.70586
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360.0000 -79.01956 -76.91968 2.09988 1.96893 -77.09313 534.00941
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365.0000 -80.19055 -77.27319 2.91735 1.94445 -77.34494 527.17359
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370.0000 -79.17645 -76.91303 2.26343 1.94189 -77.37128 514.33252
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375.0000 -79.63867 -77.13864 2.50003 1.98819 -76.89498 555.38494
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380.0000 -79.16206 -76.69581 2.46625 1.97044 -77.07761 578.09924
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385.0000 -79.15552 -76.79390 2.36162 1.99593 -76.81532 593.74615
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390.0000 -78.77310 -76.38463 2.38847 2.02756 -76.48989 619.78311
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395.0000 -79.65420 -77.78635 1.86785 1.96776 -77.10518 571.94377
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400.0000 -79.41788 -76.87198 2.54590 1.91792 -77.61795 512.95203
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405.0000 -79.21714 -77.22459 1.99255 1.98358 -76.94241 579.69273
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410.0000 -78.71950 -76.14804 2.57146 2.00253 -76.74745 574.53529
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415.0000 -78.79881 -76.85689 1.94192 2.00836 -76.68744 599.84071
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420.0000 -79.67447 -77.18464 2.48983 1.96095 -77.17522 563.74309
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425.0000 -79.98822 -77.57582 2.41239 1.94829 -77.30547 539.62432
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430.0000 -79.99837 -77.97004 2.02833 1.92367 -77.55880 525.73956
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435.0000 -79.73880 -77.27548 2.46332 1.91757 -77.62148 506.62391
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440.0000 -79.57996 -77.24434 2.33561 1.91553 -77.64252 515.22294
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445.0000 -79.52453 -77.06085 2.46369 1.94420 -77.34750 548.42070
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450.0000 -80.02156 -78.11120 1.91036 1.92231 -77.57270 525.98870
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455.0000 -80.49663 -78.35751 2.13912 1.86048 -78.20888 476.60634
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460.0000 -80.01428 -77.52111 2.49316 1.91899 -77.60689 531.21124
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465.0000 -79.71912 -78.21090 1.50822 1.88795 -77.92620 501.38830
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470.0000 -80.33231 -78.00924 2.32307 1.88779 -77.92791 482.15662
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475.0000 -80.03578 -77.75557 2.28021 1.88446 -77.96219 483.41179
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480.0000 -80.11792 -77.83384 2.28409 1.90662 -77.73417 476.48574
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485.0000 -80.33253 -78.27725 2.05529 1.90493 -77.75157 490.54558
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490.0000 -80.09261 -77.93350 2.15912 1.85797 -78.23471 450.73689
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495.0000 -79.87110 -77.83486 2.03624 1.86887 -78.12253 465.18804
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500.0000 -79.31844 -77.36848 1.94996 1.92499 -77.54514 527.81649
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MELTING PROCESS: loop number 3 T-loop= 618.00000000000000
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main_MD> interactions number 3 at Temperature= 618.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.67535 -6.31313 1.92638
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force_rgl> df(natom) -1.47908 0.14826 -0.88955
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505.0000 -79.19277 -76.57717 2.61560 1.98518 -76.92591 584.97666
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510.0000 -79.21990 -76.47295 2.74695 2.02472 -76.51913 618.83744
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515.0000 -78.55556 -75.96142 2.59413 2.11090 -75.63249 697.76625
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520.0000 -79.24174 -76.30589 2.93585 2.10294 -75.71440 667.20948
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525.0000 -79.38039 -76.55364 2.82675 2.02974 -76.46751 618.33313
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530.0000 -79.32601 -76.29565 3.03036 2.04588 -76.30143 645.92565
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535.0000 -79.43017 -77.15851 2.27167 2.02704 -76.49527 624.05777
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540.0000 -79.73204 -77.01910 2.71294 1.93126 -77.48067 514.56121
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545.0000 -78.73997 -76.43621 2.30375 2.04996 -76.25943 630.24541
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550.0000 -79.21600 -76.80112 2.41488 1.98579 -76.91966 568.73891
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555.0000 -79.19906 -76.59186 2.60720 2.00890 -76.68187 582.54265
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560.0000 -79.13081 -76.96399 2.16682 2.00409 -76.73137 584.59580
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565.0000 -79.62765 -76.82882 2.79882 2.01117 -76.65858 615.48375
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570.0000 -78.90587 -76.93436 1.97151 1.97798 -76.99996 583.57560
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575.0000 -79.02274 -76.35860 2.66414 2.00614 -76.71027 576.98726
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580.0000 -79.15259 -76.29881 2.85378 2.07604 -75.99115 662.77476
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585.0000 -79.13300 -76.93922 2.19378 2.04421 -76.31856 635.79510
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590.0000 -79.74355 -76.53441 3.20914 1.98828 -76.89405 598.46408
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595.0000 -78.50497 -75.95477 2.55020 2.06484 -76.10635 697.12704
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600.0000 -78.62518 -76.88208 1.74310 2.03132 -76.45127 620.45476
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605.0000 -79.43609 -76.60056 2.83553 1.96863 -77.09615 543.71005
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610.0000 -79.45556 -76.03997 3.41559 2.02363 -76.53033 567.55058
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615.0000 -78.71027 -76.29203 2.41824 2.06184 -76.13722 599.13257
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620.0000 -79.05234 -76.41946 2.63288 2.02581 -76.50788 555.31024
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625.0000 -78.60586 -75.93266 2.67320 2.03684 -76.39442 590.29611
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630.0000 -79.11049 -76.11349 2.99700 2.12468 -75.49075 707.51254
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635.0000 -78.92614 -76.14628 2.77986 2.05002 -76.25885 649.03092
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640.0000 -78.55947 -76.43855 2.12092 2.01931 -76.57474 596.46811
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645.0000 -78.50349 -75.63838 2.86511 2.06662 -76.08806 671.33986
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650.0000 -79.09729 -75.36725 3.73004 2.08321 -75.91734 660.25572
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655.0000 -78.17034 -75.48680 2.68354 2.11528 -75.58745 664.63552
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660.0000 -78.63355 -75.80747 2.82608 2.05975 -76.15874 645.14910
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665.0000 -79.22930 -75.99033 3.23898 2.08691 -75.87934 667.55720
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670.0000 -78.56258 -75.49151 3.07108 2.11397 -75.60094 735.00930
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675.0000 -79.31906 -76.44126 2.87781 2.07287 -76.02374 647.24221
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680.0000 -78.43601 -75.47850 2.95750 2.12236 -75.51459 682.51838
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685.0000 -78.44289 -75.41866 3.02423 2.12200 -75.51824 710.57380
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690.0000 -79.58938 -76.57986 3.00952 2.06170 -76.13869 645.41045
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695.0000 -79.36464 -76.51786 2.84679 1.94383 -77.35137 535.41714
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700.0000 -79.07114 -76.40703 2.66411 2.03939 -76.36814 627.31460
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705.0000 -79.04564 -76.73458 2.31106 1.97384 -77.04259 570.37348
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710.0000 -78.44530 -76.26118 2.18411 2.04222 -76.33910 633.47873
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715.0000 -79.31111 -76.35196 2.95914 2.02989 -76.46598 623.98309
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720.0000 -79.00136 -76.58479 2.41657 2.02204 -76.54671 613.75706
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725.0000 -79.59790 -76.88844 2.70947 2.01801 -76.58813 615.03790
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730.0000 -78.84630 -76.15096 2.69534 2.00940 -76.67678 619.22353
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735.0000 -79.41575 -76.66765 2.74810 2.06714 -76.08265 617.05217
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740.0000 -78.51650 -75.47877 3.03773 2.04591 -76.30112 650.05126
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745.0000 -78.59480 -76.40285 2.19195 2.10829 -75.65929 667.20599
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750.0000 -79.22778 -76.56523 2.66255 2.05677 -76.18933 632.81182
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MELTING PROCESS: loop number 4 T-loop= 718.00000000000000
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main_MD> interactions number 4 at Temperature= 718.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.40207 0.58201 -0.38101
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force_rgl> df(natom) -0.11191 -2.62211 1.02062
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755.0000 -78.52762 -75.57453 2.95309 2.06080 -76.14794 664.43311
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760.0000 -78.30837 -75.56410 2.74427 2.13565 -75.37782 707.63689
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765.0000 -79.07164 -76.68131 2.39032 2.09016 -75.84582 638.64069
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770.0000 -79.11704 -75.43800 3.67904 2.06615 -76.09288 699.94050
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775.0000 -78.36241 -75.16400 3.19840 2.11667 -75.57312 719.61295
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780.0000 -78.54651 -75.59300 2.95351 2.15645 -75.16386 748.48423
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785.0000 -78.61286 -75.08209 3.53077 2.15818 -75.14604 757.35961
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790.0000 -77.93578 -75.07501 2.86076 2.16368 -75.08949 718.10195
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795.0000 -79.64929 -75.86693 3.78236 2.12716 -75.46524 701.75568
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800.0000 -77.88573 -75.51605 2.36968 2.12049 -75.53384 670.05818
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805.0000 -78.51023 -75.49146 3.01877 2.07904 -75.96023 671.42990
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810.0000 -77.77229 -74.83309 2.93920 2.15933 -75.13427 728.01884
|
|
815.0000 -78.63059 -75.27736 3.35324 2.19018 -74.81680 751.64366
|
|
820.0000 -78.21022 -75.42179 2.78843 2.16993 -75.02518 745.92767
|
|
825.0000 -77.83957 -75.38658 2.45299 2.16136 -75.11329 741.84092
|
|
830.0000 -78.46884 -75.13891 3.32993 2.15897 -75.13795 730.72834
|
|
835.0000 -78.40800 -75.47146 2.93654 2.11545 -75.58564 693.51745
|
|
840.0000 -78.31485 -74.90236 3.41249 2.13900 -75.34340 747.07264
|
|
845.0000 -77.27351 -74.34145 2.93206 2.22069 -74.50297 790.35560
|
|
850.0000 -77.94812 -75.09017 2.85795 2.15265 -75.20292 721.16433
|
|
855.0000 -78.89862 -75.15481 3.74381 2.12279 -75.51019 681.52074
|
|
860.0000 -78.64306 -76.72127 1.92179 2.09662 -75.77936 693.01755
|
|
865.0000 -78.40486 -75.00864 3.39622 2.10913 -75.65065 679.58087
|
|
870.0000 -78.35877 -75.56295 2.79582 2.10475 -75.69578 669.93868
|
|
875.0000 -77.84375 -74.52888 3.31487 2.17063 -75.01800 745.86708
|
|
880.0000 -78.83334 -76.15775 2.67559 2.12738 -75.46288 747.41913
|
|
885.0000 -78.54076 -75.70402 2.83674 2.07679 -75.98342 672.24183
|
|
890.0000 -77.65528 -74.13026 3.52502 2.19319 -74.78583 809.39155
|
|
895.0000 -77.43759 -75.04016 2.39744 2.22095 -74.50028 757.41371
|
|
900.0000 -77.17965 -74.34689 2.83276 2.18295 -74.89125 721.79194
|
|
905.0000 -77.76668 -74.33036 3.43632 2.18995 -74.81921 740.24105
|
|
910.0000 -78.21223 -75.04695 3.16528 2.17802 -74.94194 752.11913
|
|
915.0000 -77.80367 -74.14396 3.65971 2.19453 -74.77203 752.56885
|
|
920.0000 -77.81919 -74.28465 3.53454 2.19563 -74.76077 779.32221
|
|
925.0000 -78.35455 -75.43066 2.92389 2.17206 -75.00320 760.43209
|
|
930.0000 -78.37971 -74.98716 3.39255 2.20474 -74.66705 776.90020
|
|
935.0000 -78.95897 -75.79826 3.16072 2.13350 -75.39992 729.20374
|
|
940.0000 -78.60242 -75.21336 3.38906 2.11445 -75.59591 726.27304
|
|
945.0000 -77.61684 -74.51938 3.09746 2.17206 -75.00320 692.46607
|
|
950.0000 -76.53673 -73.64071 2.89601 2.23336 -74.37256 766.11044
|
|
955.0000 -77.14142 -73.88749 3.25393 2.30728 -73.61205 825.28183
|
|
960.0000 -77.38303 -73.63187 3.75116 2.22043 -74.50563 769.85765
|
|
965.0000 -77.94650 -74.64738 3.29912 2.22504 -74.45821 816.10875
|
|
970.0000 -77.25629 -74.50780 2.74849 2.22468 -74.46183 778.37068
|
|
975.0000 -77.25891 -74.94542 2.31348 2.18590 -74.86089 706.16728
|
|
980.0000 -78.77696 -75.08426 3.69269 2.20286 -74.68635 797.24825
|
|
985.0000 -78.52790 -75.49424 3.03366 2.15016 -75.22855 719.30993
|
|
990.0000 -78.71359 -75.89502 2.81857 2.12132 -75.52523 686.39577
|
|
995.0000 -78.37471 -75.45063 2.92408 2.09691 -75.77638 683.39129
|
|
1000.0000 -78.23172 -75.42577 2.80595 2.06210 -76.13455 665.51708
|
|
MELTING PROCESS: loop number 5 T-loop= 818.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 818.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.68562 0.75771 1.89860
|
|
force_rgl> df(natom) -0.34950 0.11728 -6.73700
|
|
1005.0000 -78.12561 -75.21443 2.91118 2.13774 -75.35636 717.25586
|
|
1010.0000 -77.55377 -73.22895 4.32482 2.23991 -74.30522 812.26658
|
|
1015.0000 -77.03312 -73.91640 3.11672 2.27425 -73.95193 812.36144
|
|
1020.0000 -77.54691 -73.37673 4.17018 2.26862 -74.00980 837.80913
|
|
1025.0000 -76.82801 -73.51140 3.31661 2.31668 -73.51538 888.74961
|
|
1030.0000 -76.86656 -73.96666 2.89990 2.34885 -73.18442 886.39061
|
|
1035.0000 -77.51913 -73.68833 3.83080 2.36880 -72.97917 892.39998
|
|
1040.0000 -77.56216 -73.12819 4.43397 2.36326 -73.03616 949.51970
|
|
1045.0000 -77.54315 -73.46962 4.07354 2.34096 -73.26552 899.31565
|
|
1050.0000 -77.38771 -73.95239 3.43532 2.27831 -73.91011 841.22608
|
|
1055.0000 -77.99290 -74.26386 3.72904 2.26835 -74.01257 843.07371
|
|
1060.0000 -77.40174 -74.02821 3.37353 2.27362 -73.95841 853.07404
|
|
1065.0000 -77.34985 -73.06273 4.28711 2.31271 -73.55617 901.66199
|
|
1070.0000 -77.67013 -73.80328 3.86685 2.29442 -73.74441 876.08492
|
|
1075.0000 -76.70704 -72.86670 3.84034 2.32485 -73.43132 861.21212
|
|
1080.0000 -77.02372 -72.79593 4.22779 2.36264 -73.04251 883.07050
|
|
1085.0000 -76.32656 -73.10237 3.22420 2.40198 -72.63776 938.97652
|
|
1090.0000 -77.62112 -74.51594 3.10519 2.30480 -73.63756 870.36470
|
|
1095.0000 -77.07833 -73.50923 3.56910 2.28664 -73.82437 850.47558
|
|
1100.0000 -76.78112 -72.65796 4.12316 2.33517 -73.32515 944.18732
|
|
1105.0000 -77.46350 -74.42009 3.04341 2.29113 -73.77822 831.57038
|
|
1110.0000 -78.14027 -74.55891 3.58136 2.21327 -74.57929 749.49194
|
|
1115.0000 -77.88675 -74.70840 3.17835 2.24094 -74.29461 789.15836
|
|
1120.0000 -77.43683 -73.67912 3.75771 2.26799 -74.01634 825.44394
|
|
1125.0000 -77.30792 -73.53055 3.77737 2.32379 -73.44224 879.18554
|
|
1130.0000 -77.92721 -73.94294 3.98427 2.31590 -73.52335 839.88274
|
|
1135.0000 -77.37173 -73.91508 3.45666 2.27233 -73.97163 843.30947
|
|
1140.0000 -77.09522 -74.24391 2.85131 2.24785 -74.22347 784.57876
|
|
1145.0000 -78.64154 -75.02473 3.61682 2.22606 -74.44765 741.18754
|
|
1150.0000 -77.16274 -72.92701 4.23573 2.29134 -73.77603 833.99390
|
|
1155.0000 -75.64512 -71.47605 4.16907 2.38909 -72.77038 929.99682
|
|
1160.0000 -77.64928 -73.91125 3.73803 2.39722 -72.68678 951.27616
|
|
1165.0000 -76.51090 -74.02714 2.48377 2.32810 -73.39783 855.77654
|
|
1170.0000 -77.01642 -73.42161 3.59481 2.26095 -74.08875 803.74137
|
|
1175.0000 -77.45398 -74.12845 3.32552 2.29442 -73.74433 840.05911
|
|
1180.0000 -78.05004 -75.14827 2.90177 2.20655 -74.64842 697.99328
|
|
1185.0000 -76.98385 -74.18635 2.79751 2.23048 -74.40215 771.91367
|
|
1190.0000 -77.78235 -73.80274 3.97961 2.26046 -74.09373 801.75554
|
|
1195.0000 -78.31997 -75.11187 3.20810 2.20676 -74.64621 813.16063
|
|
1200.0000 -77.79105 -73.97946 3.81159 2.18626 -74.85712 767.73063
|
|
1205.0000 -77.52679 -73.64401 3.88278 2.24899 -74.21180 827.79364
|
|
1210.0000 -77.47255 -75.21768 2.25486 2.23110 -74.39586 766.38157
|
|
1215.0000 -79.10185 -75.67958 3.42227 2.11945 -75.54456 718.19402
|
|
1220.0000 -76.80473 -73.71774 3.08698 2.22461 -74.46260 775.19302
|
|
1225.0000 -78.12811 -75.10732 3.02079 2.24733 -74.22886 801.13602
|
|
1230.0000 -78.03819 -74.49687 3.54132 2.18828 -74.83641 773.00579
|
|
1235.0000 -77.48086 -74.77213 2.70873 2.21955 -74.51469 805.78401
|
|
1240.0000 -77.98922 -75.00772 2.98151 2.19078 -74.81064 712.88095
|
|
1245.0000 -77.19047 -74.59421 2.59626 2.22139 -74.49572 773.00081
|
|
1250.0000 -76.54950 -73.06615 3.48334 2.24605 -74.24201 782.00448
|
|
MELTING PROCESS: loop number 6 T-loop= 918.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 918.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.23859 0.17855 1.41909
|
|
force_rgl> df(natom) 1.61122 -1.65037 0.23286
|
|
1255.0000 -76.61408 -72.82983 3.78425 2.35030 -73.16949 863.23191
|
|
1260.0000 -75.75060 -71.81624 3.93436 2.42697 -72.38063 939.50225
|
|
1265.0000 -76.13194 -73.05279 3.07915 2.37462 -72.91923 927.45091
|
|
1270.0000 -76.94486 -73.62195 3.32291 2.32509 -73.42884 896.71633
|
|
1275.0000 -76.64509 -71.86142 4.78367 2.41149 -72.53990 932.05287
|
|
1280.0000 -76.77168 -72.20927 4.56241 2.44142 -72.23196 1007.42350
|
|
1285.0000 -76.53823 -73.17397 3.36426 2.39058 -72.75502 914.24704
|
|
1290.0000 -76.57932 -72.02281 4.55651 2.40295 -72.62780 973.76462
|
|
1295.0000 -77.39280 -74.14079 3.25200 2.36340 -73.03466 911.39066
|
|
1300.0000 -76.10677 -71.31384 4.79292 2.36204 -73.04867 924.92273
|
|
1305.0000 -75.90505 -72.40859 3.49646 2.43527 -72.29523 957.60321
|
|
1310.0000 -77.68484 -73.49274 4.19210 2.36450 -73.02334 935.05043
|
|
1315.0000 -77.93526 -73.87719 4.05807 2.29503 -73.73810 827.78100
|
|
1320.0000 -77.02855 -73.12390 3.90466 2.37223 -72.94385 899.56287
|
|
1325.0000 -78.06934 -73.76372 4.30562 2.32598 -73.41966 885.43028
|
|
1330.0000 -77.35579 -73.53145 3.82434 2.32128 -73.46806 875.77174
|
|
1335.0000 -77.06478 -73.73654 3.32825 2.28336 -73.85812 817.03516
|
|
1340.0000 -77.39295 -73.94529 3.44766 2.24573 -74.24533 754.39544
|
|
1345.0000 -77.90194 -74.39058 3.51136 2.31911 -73.49033 907.36548
|
|
1350.0000 -77.57219 -73.45350 4.11869 2.29933 -73.69390 885.53985
|
|
1355.0000 -77.11306 -73.86515 3.24791 2.34002 -73.27519 881.46818
|
|
1360.0000 -78.18693 -74.28182 3.90511 2.23931 -74.31141 817.11521
|
|
1365.0000 -76.78939 -73.22753 3.56186 2.33371 -73.34014 873.59147
|
|
1370.0000 -76.66442 -73.12816 3.53626 2.36139 -73.05535 921.88140
|
|
1375.0000 -76.95875 -72.53167 4.42708 2.38542 -72.80812 890.54872
|
|
1380.0000 -77.29432 -73.39765 3.89667 2.40098 -72.64802 944.12869
|
|
1385.0000 -76.00488 -72.53292 3.47196 2.37317 -72.93418 886.80990
|
|
1390.0000 -78.04061 -73.80165 4.23895 2.31213 -73.56214 855.62289
|
|
1395.0000 -76.79355 -72.69404 4.09951 2.35586 -73.11229 910.08272
|
|
1400.0000 -76.38759 -72.66085 3.72674 2.39576 -72.70175 953.56684
|
|
1405.0000 -76.33465 -71.95170 4.38295 2.45111 -72.13226 988.73175
|
|
1410.0000 -76.63634 -72.45315 4.18319 2.42818 -72.36823 940.68064
|
|
1415.0000 -77.42940 -74.25710 3.17230 2.33207 -73.35700 900.89713
|
|
1420.0000 -76.68592 -72.92681 3.75911 2.36882 -72.97890 929.95851
|
|
1425.0000 -77.15364 -72.97930 4.17434 2.43788 -72.26847 996.57932
|
|
1430.0000 -77.19736 -72.98858 4.20878 2.35786 -73.09165 892.93376
|
|
1435.0000 -77.51164 -73.47183 4.03981 2.37163 -72.95005 959.97163
|
|
1440.0000 -77.24565 -72.01570 5.22994 2.37677 -72.89712 950.30620
|
|
1445.0000 -76.53247 -72.75304 3.77943 2.43724 -72.27500 976.99901
|
|
1450.0000 -76.73967 -72.84079 3.89888 2.41201 -72.53453 1003.68208
|
|
1455.0000 -76.32755 -72.51267 3.81488 2.40044 -72.65356 922.69676
|
|
1460.0000 -77.05826 -73.51193 3.54633 2.36142 -73.05510 907.55980
|
|
1465.0000 -78.10538 -74.61579 3.48959 2.28694 -73.82132 839.99546
|
|
1470.0000 -77.67145 -73.61641 4.05504 2.30824 -73.60214 882.73920
|
|
1475.0000 -77.18815 -73.13926 4.04889 2.32315 -73.44878 896.87386
|
|
1480.0000 -77.50499 -73.45619 4.04880 2.39000 -72.76100 936.63704
|
|
1485.0000 -76.21914 -72.78636 3.43278 2.34217 -73.25310 864.52240
|
|
1490.0000 -77.52230 -73.48357 4.03873 2.34140 -73.26098 901.68408
|
|
1495.0000 -77.59541 -74.91055 2.68486 2.19402 -74.77733 766.05588
|
|
1500.0000 -78.05787 -74.38451 3.67336 2.22435 -74.46525 795.38175
|
|
MELTING PROCESS: loop number 7 T-loop= 1018.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1018.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.51391 1.66128 -1.10511
|
|
force_rgl> df(natom) 2.97445 3.09991 2.77077
|
|
1505.0000 -77.36145 -73.35208 4.00937 2.31234 -73.55996 899.47485
|
|
1510.0000 -77.84450 -73.00129 4.84321 2.35261 -73.14572 905.45135
|
|
1515.0000 -75.73400 -70.64957 5.08443 2.48325 -71.80162 1018.31226
|
|
1520.0000 -74.15914 -69.90789 4.25125 2.56916 -70.91772 1054.06532
|
|
1525.0000 -75.82759 -71.43942 4.38817 2.65158 -70.06981 1119.73928
|
|
1530.0000 -76.19171 -71.11449 5.07722 2.46832 -71.95519 991.05375
|
|
1535.0000 -76.06956 -71.62266 4.44690 2.47686 -71.86739 1059.15926
|
|
1540.0000 -76.12650 -71.31509 4.81141 2.48814 -71.75134 979.58387
|
|
1545.0000 -76.48356 -70.81457 5.66899 2.54238 -71.19330 1049.54140
|
|
1550.0000 -76.86781 -73.26499 3.60282 2.47855 -71.84994 1004.54229
|
|
1555.0000 -77.01039 -72.98705 4.02335 2.31297 -73.55348 881.23778
|
|
1560.0000 -75.92760 -71.58642 4.34117 2.46319 -72.00797 992.50722
|
|
1565.0000 -76.31142 -71.77019 4.54123 2.49891 -71.64057 1019.49169
|
|
1570.0000 -76.09036 -71.72033 4.37003 2.48772 -71.75565 1036.87847
|
|
1575.0000 -76.33114 -72.67945 3.65170 2.47647 -71.87143 967.34377
|
|
1580.0000 -75.60948 -71.26063 4.34885 2.44867 -72.15741 928.12184
|
|
1585.0000 -75.32576 -71.31605 4.00971 2.49317 -71.69960 998.28591
|
|
1590.0000 -75.63550 -70.59363 5.04187 2.53326 -71.28709 1065.43136
|
|
1595.0000 -76.10030 -71.40772 4.69258 2.55228 -71.09140 1113.56333
|
|
1600.0000 -74.94418 -69.77680 5.16738 2.65973 -69.98598 1203.31517
|
|
1605.0000 -75.48913 -70.20165 5.28748 2.65031 -70.08288 1160.92611
|
|
1610.0000 -76.79686 -72.66991 4.12695 2.54233 -71.19379 1052.68314
|
|
1615.0000 -77.20028 -72.61805 4.58223 2.41506 -72.50321 973.65548
|
|
1620.0000 -76.28915 -72.46544 3.82371 2.44590 -72.18592 973.49128
|
|
1625.0000 -76.17623 -72.14881 4.02742 2.42687 -72.38165 970.18842
|
|
1630.0000 -76.79968 -72.18861 4.61107 2.46857 -71.95266 934.05246
|
|
1635.0000 -76.97313 -73.38214 3.59100 2.30226 -73.66374 837.27718
|
|
1640.0000 -75.72730 -71.85015 3.87715 2.42122 -72.43984 960.75391
|
|
1645.0000 -75.61593 -70.63758 4.97834 2.50022 -71.62701 1042.71316
|
|
1650.0000 -76.19362 -72.03522 4.15840 2.50560 -71.57167 1060.21325
|
|
1655.0000 -76.58420 -72.17682 4.40737 2.43781 -72.26910 943.73563
|
|
1660.0000 -76.76029 -72.83055 3.92974 2.43886 -72.25837 1004.14224
|
|
1665.0000 -75.32851 -69.92808 5.40043 2.54018 -71.21593 1072.13034
|
|
1670.0000 -76.84324 -73.12033 3.72291 2.50164 -71.61247 1037.59715
|
|
1675.0000 -75.89710 -70.81644 5.08066 2.50630 -71.56454 1003.26316
|
|
1680.0000 -75.97013 -71.86430 4.10583 2.46689 -71.96996 963.86868
|
|
1685.0000 -76.21832 -71.97690 4.24142 2.45606 -72.08140 966.92206
|
|
1690.0000 -75.82744 -71.57876 4.24868 2.52186 -71.40441 1006.41400
|
|
1695.0000 -75.91496 -72.90425 3.01071 2.44649 -72.17982 965.45026
|
|
1700.0000 -75.61259 -72.06602 3.54657 2.42125 -72.43956 958.29638
|
|
1705.0000 -76.90918 -73.87696 3.03222 2.34837 -73.18931 927.36433
|
|
1710.0000 -77.46246 -73.06606 4.39640 2.35449 -73.12632 891.72270
|
|
1715.0000 -75.93856 -72.31036 3.62820 2.38543 -72.80806 919.29426
|
|
1720.0000 -76.59821 -72.46490 4.13331 2.46618 -71.97721 1010.10424
|
|
1725.0000 -76.75356 -72.89923 3.85434 2.33324 -73.34500 922.13299
|
|
1730.0000 -74.52675 -71.15172 3.37503 2.45763 -72.06519 1004.58807
|
|
1735.0000 -75.51073 -70.79999 4.71074 2.56737 -70.93623 1070.64341
|
|
1740.0000 -76.80318 -72.09960 4.70358 2.50274 -71.60116 1001.18553
|
|
1745.0000 -75.07401 -70.41101 4.66301 2.53419 -71.27752 1067.60769
|
|
1750.0000 -75.96394 -71.00336 4.96058 2.52312 -71.39142 1047.09223
|
|
MELTING PROCESS: loop number 8 T-loop= 1118.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1118.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.38641 3.02648 -5.45776
|
|
force_rgl> df(natom) -1.80262 -4.07345 1.93572
|
|
1755.0000 -75.44559 -70.97785 4.46774 2.52134 -71.40976 1059.89349
|
|
1760.0000 -75.87087 -70.14623 5.72464 2.62117 -70.38272 1134.00472
|
|
1765.0000 -75.04750 -70.11754 4.92996 2.66705 -69.91065 1177.03142
|
|
1770.0000 -75.92656 -70.57341 5.35316 2.59593 -70.64233 1136.31280
|
|
1775.0000 -74.27377 -69.67713 4.59664 2.63282 -70.26279 1166.42909
|
|
1780.0000 -75.58768 -70.37397 5.21371 2.70943 -69.47464 1218.33007
|
|
1785.0000 -75.22474 -69.92345 5.30128 2.62518 -70.34139 1171.08536
|
|
1790.0000 -75.59057 -70.01475 5.57583 2.64286 -70.15948 1185.06355
|
|
1795.0000 -73.77333 -69.20208 4.57126 2.63060 -70.28563 1169.66622
|
|
1800.0000 -75.01641 -70.13344 4.88296 2.70084 -69.56298 1154.81759
|
|
1805.0000 -75.02971 -70.78434 4.24537 2.61034 -70.49405 1133.92284
|
|
1810.0000 -75.11548 -69.90125 5.21423 2.68548 -69.72107 1219.36184
|
|
1815.0000 -75.23647 -70.24458 4.99190 2.62499 -70.34338 1140.56629
|
|
1820.0000 -74.69635 -70.53076 4.16560 2.60321 -70.56746 1105.44216
|
|
1825.0000 -77.58656 -72.84572 4.74085 2.62412 -70.35235 1158.51867
|
|
1830.0000 -76.05077 -71.41224 4.63853 2.42330 -72.41845 978.71338
|
|
1835.0000 -75.45477 -71.57101 3.88376 2.59344 -70.66797 1085.37622
|
|
1840.0000 -75.77763 -70.84731 4.93031 2.52252 -71.39762 1050.84752
|
|
1845.0000 -76.11830 -71.90348 4.21482 2.52453 -71.37694 1030.67384
|
|
1850.0000 -76.10049 -70.69147 5.40902 2.51880 -71.43590 980.27740
|
|
1855.0000 -76.23187 -72.33946 3.89241 2.51830 -71.44106 1098.85662
|
|
1860.0000 -77.63195 -72.64644 4.98550 2.37219 -72.94421 941.03669
|
|
1865.0000 -76.37451 -72.32809 4.04641 2.45305 -72.11234 989.49802
|
|
1870.0000 -76.54099 -71.28244 5.25855 2.50079 -71.62122 1034.67832
|
|
1875.0000 -74.79222 -70.25154 4.54068 2.59871 -70.61376 1136.98455
|
|
1880.0000 -74.88417 -70.82533 4.05884 2.60349 -70.56456 1089.79681
|
|
1885.0000 -75.51391 -69.90582 5.60809 2.68499 -69.72611 1131.22259
|
|
1890.0000 -76.64258 -70.33575 6.30683 2.64835 -70.10300 1180.50270
|
|
1895.0000 -74.75909 -69.68108 5.07801 2.59659 -70.63557 1137.78390
|
|
1900.0000 -74.32683 -69.90926 4.41758 2.71871 -69.37917 1200.73976
|
|
1905.0000 -75.12447 -69.89391 5.23056 2.71919 -69.37427 1237.19708
|
|
1910.0000 -73.75859 -68.96542 4.79317 2.70611 -69.50878 1162.19422
|
|
1915.0000 -76.02680 -70.79294 5.23386 2.60045 -70.59588 1104.74323
|
|
1920.0000 -73.84046 -69.02022 4.82024 2.64188 -70.16957 1115.99654
|
|
1925.0000 -74.19953 -69.04526 5.15427 2.73014 -69.26157 1245.27357
|
|
1930.0000 -74.05312 -69.06238 4.99074 2.68368 -69.73956 1169.18264
|
|
1935.0000 -75.85571 -69.66116 6.19454 2.69217 -69.65218 1190.42294
|
|
1940.0000 -74.99943 -70.36220 4.63723 2.68351 -69.74133 1111.95688
|
|
1945.0000 -76.18304 -71.89538 4.28766 2.60041 -70.59629 1123.28565
|
|
1950.0000 -75.39798 -70.84212 4.55586 2.46624 -71.97661 982.44398
|
|
1955.0000 -74.92748 -71.30650 3.62098 2.59187 -70.68408 1101.76026
|
|
1960.0000 -76.97905 -70.61127 6.36777 2.59496 -70.65232 1127.70652
|
|
1965.0000 -75.16308 -70.36432 4.79876 2.58866 -70.71717 1152.75530
|
|
1970.0000 -76.48984 -69.96366 6.52618 2.69223 -69.65160 1212.92590
|
|
1975.0000 -74.50225 -69.37742 5.12484 2.76247 -68.92889 1260.65483
|
|
1980.0000 -73.49032 -69.15383 4.33649 2.73468 -69.21483 1233.78970
|
|
1985.0000 -74.77423 -69.39133 5.38290 2.77731 -68.77631 1332.11391
|
|
1990.0000 -74.33544 -69.23503 5.10041 2.73083 -69.25445 1225.10205
|
|
1995.0000 -76.20688 -70.86886 5.33802 2.59206 -70.68213 1113.11542
|
|
2000.0000 -76.10328 -71.28949 4.81380 2.59475 -70.65449 1100.30905
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 1 [min], 11.1331476 [s].
|
|
main_MD> Deallocating global variables
|