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_24.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 = 24 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: 24 2400
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main_MD> Size of nv and nvoiz: 24 2400
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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 = 24
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> -4.5272289106440171E-003 9.9479248787330235E-002 -4.8859692368753350E-002 initial drift of cluster / NP1 for coalescence
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init> 0.37154130647744615 0.29794984603026231 0.32713100189509292 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9236015994025389E-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) -0.09592 0.25998 -1.27388
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force_rgl> df(natom) -0.12084 -2.27539 -0.51486
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preparo> THERMALIZATION PROCESS AT 321.66256873915614
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -55.894026418769876 1.6173342619006810 -57.511360680670556 4.0541200165678751E-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= 421.00000000000000
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main_MD> interactions number 1 at Temperature= 421.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.71413 0.54047 -0.03369
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force_rgl> df(natom) 1.20401 1.54516 1.16208
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5.0000 -56.95754 -55.53992 1.41762 1.80577 -55.77541 450.10531
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10.0000 -56.98484 -55.39034 1.59449 1.85915 -55.33127 523.46930
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15.0000 -56.91091 -55.61295 1.29795 1.83269 -55.55137 506.42699
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20.0000 -57.45434 -56.08314 1.37120 1.79750 -55.84423 438.65941
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25.0000 -57.36013 -56.30699 1.05314 1.74941 -56.24433 383.75245
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30.0000 -56.88767 -55.58866 1.29901 1.77030 -56.07054 408.86574
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35.0000 -57.01517 -55.53169 1.48348 1.82873 -55.58439 485.21350
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40.0000 -57.14793 -56.04811 1.09981 1.80048 -55.81942 434.26881
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45.0000 -57.27762 -56.15547 1.12215 1.79948 -55.82772 434.94362
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50.0000 -57.04900 -56.23799 0.81101 1.74783 -56.25749 363.12569
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55.0000 -57.37213 -56.35132 1.02081 1.77518 -56.02992 416.27262
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60.0000 -57.48838 -56.23228 1.25610 1.75401 -56.20605 375.61593
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65.0000 -57.18237 -56.11300 1.06936 1.77681 -56.01630 408.46206
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70.0000 -57.13855 -55.39936 1.73919 1.78455 -55.95198 422.77698
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75.0000 -57.16051 -55.11862 2.04189 1.83096 -55.56578 493.66172
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80.0000 -57.04106 -55.66363 1.37743 1.85429 -55.37172 501.64343
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85.0000 -57.29914 -55.89237 1.40677 1.80493 -55.78239 440.08219
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90.0000 -57.37374 -56.10453 1.26921 1.77706 -56.01423 408.73896
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95.0000 -57.32545 -55.75986 1.56559 1.78014 -55.98867 452.58883
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100.0000 -57.16876 -55.39863 1.77013 1.85235 -55.38779 509.65975
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105.0000 -57.36031 -56.10729 1.25303 1.84033 -55.48785 488.74560
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110.0000 -57.51791 -56.46981 1.04810 1.72596 -56.43942 367.46952
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115.0000 -57.42517 -56.47954 0.94563 1.71634 -56.51945 362.73578
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120.0000 -57.84064 -56.52791 1.31273 1.71582 -56.52379 358.99242
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125.0000 -57.49493 -56.17555 1.31938 1.73890 -56.33176 383.31690
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130.0000 -57.37859 -56.39804 0.98056 1.73295 -56.38128 381.51971
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135.0000 -57.06870 -55.81814 1.25056 1.76244 -56.13590 403.28003
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140.0000 -57.40137 -55.96342 1.43795 1.80472 -55.78413 459.57237
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145.0000 -57.55069 -56.17212 1.37856 1.76660 -56.10128 412.16887
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150.0000 -57.26948 -55.60234 1.66714 1.75162 -56.22593 400.75753
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155.0000 -57.37393 -55.93926 1.43467 1.79140 -55.89493 446.07351
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160.0000 -56.83084 -55.34297 1.48787 1.81133 -55.72916 457.35092
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165.0000 -57.50608 -56.23192 1.27415 1.80664 -55.76818 464.16022
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170.0000 -57.49266 -56.15555 1.33711 1.77734 -56.01191 422.86576
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175.0000 -57.41197 -55.98963 1.42233 1.78956 -55.91025 422.81765
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180.0000 -57.17467 -55.79547 1.37920 1.80978 -55.74200 447.76324
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185.0000 -57.36064 -56.29379 1.06684 1.77047 -56.06912 418.11300
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190.0000 -57.54342 -56.17327 1.37015 1.78247 -55.96928 436.93857
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195.0000 -57.35537 -56.04404 1.31133 1.78019 -55.98825 416.54468
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200.0000 -57.42171 -55.86198 1.55974 1.77104 -56.06435 422.36135
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205.0000 -57.20187 -55.68044 1.52143 1.78686 -55.93272 436.13066
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210.0000 -57.49216 -56.30285 1.18930 1.79525 -55.86294 453.94213
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215.0000 -57.53387 -56.38319 1.15068 1.75934 -56.16168 406.80310
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220.0000 -56.86166 -55.83433 1.02733 1.74442 -56.28585 397.69070
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225.0000 -57.23666 -55.79856 1.43809 1.83611 -55.52296 499.14487
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230.0000 -57.44485 -55.52711 1.91774 1.81183 -55.72497 483.81088
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235.0000 -57.28338 -56.18365 1.09973 1.79701 -55.84826 424.72579
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240.0000 -57.44945 -56.00439 1.44506 1.74861 -56.25099 385.54005
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245.0000 -56.99000 -55.61726 1.37274 1.80119 -55.81347 451.69111
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250.0000 -57.39534 -55.74540 1.64994 1.80559 -55.77691 465.14051
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MELTING PROCESS: loop number 2 T-loop= 521.00000000000000
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main_MD> interactions number 2 at Temperature= 521.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.55317 0.68538 1.34536
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force_rgl> df(natom) -0.90098 0.02510 -0.49765
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255.0000 -57.28571 -56.07473 1.21098 1.78506 -55.94766 439.41127
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260.0000 -57.01560 -55.61781 1.39779 1.80485 -55.78305 439.37033
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265.0000 -57.30284 -55.54698 1.75586 1.79509 -55.86421 437.90271
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270.0000 -56.86541 -55.20736 1.65804 1.86744 -55.26224 517.79312
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275.0000 -57.05159 -55.65621 1.39538 1.85165 -55.39366 502.33108
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280.0000 -57.02579 -55.73092 1.29487 1.81005 -55.73979 430.27491
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285.0000 -56.72666 -55.52522 1.20144 1.80802 -55.75664 474.06235
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290.0000 -56.96106 -55.41207 1.54899 1.83341 -55.54541 459.16979
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295.0000 -56.96554 -55.24898 1.71656 1.85444 -55.37044 499.54410
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300.0000 -57.30947 -55.21776 2.09171 1.86565 -55.27717 497.45599
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305.0000 -57.11859 -54.87403 2.24455 1.87895 -55.16653 560.31226
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310.0000 -56.79995 -54.93392 1.86603 1.86744 -55.26225 511.64836
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315.0000 -56.36566 -54.59271 1.77296 1.91622 -54.85639 581.99171
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320.0000 -56.76992 -55.25874 1.51117 1.87668 -55.18537 525.39911
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325.0000 -57.01372 -55.59346 1.42026 1.84704 -55.43201 479.71456
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330.0000 -56.84710 -55.52698 1.32012 1.84932 -55.41301 511.53601
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335.0000 -56.77546 -55.32591 1.44955 1.85906 -55.33199 502.01344
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340.0000 -57.04129 -55.47247 1.56882 1.84912 -55.41470 497.58483
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345.0000 -57.26302 -55.92005 1.34297 1.81217 -55.72210 479.22542
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350.0000 -57.15181 -55.76828 1.38353 1.81997 -55.65721 469.83161
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355.0000 -56.99163 -55.07066 1.92098 1.83113 -55.56440 461.26284
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360.0000 -57.16212 -55.37858 1.78354 1.84225 -55.47184 520.88253
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365.0000 -56.87259 -55.16134 1.71126 1.88484 -55.11749 562.66345
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370.0000 -56.64536 -54.94145 1.70391 1.89274 -55.05178 574.48411
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375.0000 -56.81851 -55.12277 1.69573 1.87775 -55.17647 523.85120
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380.0000 -57.05709 -55.73782 1.31927 1.83187 -55.55822 480.40702
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385.0000 -57.20341 -55.50671 1.69671 1.82819 -55.58882 476.14418
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390.0000 -57.43008 -55.80455 1.62552 1.83935 -55.49597 524.01226
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395.0000 -57.42077 -55.63113 1.78964 1.79549 -55.86096 449.75458
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400.0000 -57.34019 -55.57655 1.76364 1.81770 -55.67616 463.42898
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405.0000 -57.05596 -55.67063 1.38533 1.83024 -55.57177 473.28010
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410.0000 -57.45917 -56.08866 1.37050 1.77936 -55.99517 423.32444
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415.0000 -57.34055 -56.05994 1.28061 1.78509 -55.94745 433.20128
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420.0000 -57.47214 -56.11421 1.35793 1.78567 -55.94265 433.90529
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425.0000 -57.05770 -55.53042 1.52728 1.79660 -55.85172 457.79888
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430.0000 -56.88713 -55.47645 1.41068 1.86764 -55.26060 540.53562
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435.0000 -56.99364 -55.41608 1.57756 1.85716 -55.34783 494.99220
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440.0000 -56.65907 -55.45170 1.20736 1.86746 -55.26215 516.57935
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445.0000 -56.30794 -54.52204 1.78590 1.92117 -54.81523 567.73008
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450.0000 -57.43987 -55.41283 2.02704 1.88141 -55.14605 536.68324
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455.0000 -56.45700 -54.62637 1.83064 1.90746 -54.92931 592.70162
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460.0000 -56.58463 -54.97352 1.61112 1.91414 -54.87373 585.64280
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465.0000 -56.55938 -54.70820 1.85117 1.91081 -54.90143 560.26218
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470.0000 -56.83382 -55.19812 1.63570 1.92510 -54.78252 573.85480
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475.0000 -56.64486 -55.03051 1.61435 1.90235 -54.97183 540.95094
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480.0000 -56.83698 -55.17808 1.65890 1.89648 -55.02061 536.50572
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485.0000 -56.46481 -54.49524 1.96957 1.90384 -54.95943 560.48867
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490.0000 -57.01278 -54.90003 2.11276 1.92787 -54.75947 609.93214
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495.0000 -56.39325 -54.78082 1.61243 1.90933 -54.91371 539.18994
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500.0000 -56.95895 -55.49797 1.46097 1.84498 -55.44911 483.97938
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MELTING PROCESS: loop number 3 T-loop= 621.00000000000000
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main_MD> interactions number 3 at Temperature= 621.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.49053 -1.96418 0.93377
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force_rgl> df(natom) -0.10614 2.77916 0.13077
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505.0000 -56.83479 -55.64367 1.19112 1.82077 -55.65060 466.72298
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510.0000 -57.36191 -55.10468 2.25723 1.88320 -55.13117 553.79648
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515.0000 -56.24245 -54.65757 1.58488 1.92282 -54.80152 540.32497
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520.0000 -55.86768 -54.11303 1.75465 2.03058 -53.90489 694.54969
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525.0000 -55.64146 -53.57274 2.06872 2.05227 -53.72440 706.91227
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530.0000 -56.46139 -54.52868 1.93271 2.01532 -54.03184 679.91136
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535.0000 -56.34526 -54.31156 2.03370 1.97854 -54.33792 652.68967
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540.0000 -55.99344 -54.12104 1.87240 1.99779 -54.17770 688.86959
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545.0000 -56.50456 -55.07346 1.43110 1.95735 -54.51419 588.12619
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550.0000 -56.53437 -54.84393 1.69044 1.90208 -54.97408 565.97558
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555.0000 -56.24803 -54.63236 1.61567 1.96885 -54.41852 628.28211
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560.0000 -56.17318 -54.51902 1.65416 1.94762 -54.59515 585.51772
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565.0000 -56.03569 -54.23740 1.79829 1.96339 -54.46390 598.07440
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570.0000 -55.77697 -53.39035 2.38662 2.06663 -53.60493 757.53843
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575.0000 -55.32498 -53.57463 1.75035 2.03823 -53.84122 710.92789
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580.0000 -55.29649 -53.00865 2.28784 2.09488 -53.36992 736.00439
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585.0000 -56.18010 -53.82644 2.35367 2.08098 -53.48554 773.90240
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590.0000 -56.98789 -54.17871 2.80918 1.97184 -54.39362 626.03022
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595.0000 -56.10152 -53.91844 2.18308 2.00619 -54.10781 681.06232
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600.0000 -56.19571 -54.05028 2.14543 2.00501 -54.11763 705.15083
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605.0000 -56.30828 -54.31573 1.99255 2.02878 -53.91984 706.53575
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610.0000 -56.35794 -54.45933 1.89861 2.01438 -54.03967 692.39716
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615.0000 -56.58606 -54.39616 2.18990 2.00182 -54.14419 670.62078
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620.0000 -56.25806 -54.49190 1.76617 1.95176 -54.56074 613.09696
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625.0000 -56.25903 -54.22442 2.03461 1.99558 -54.19610 683.35183
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630.0000 -55.94175 -54.01293 1.92881 2.02464 -53.95436 665.93604
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635.0000 -56.01528 -54.19197 1.82331 1.98559 -54.27926 658.37442
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640.0000 -56.43177 -54.40335 2.02842 1.95894 -54.50098 626.98421
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645.0000 -56.85609 -54.75626 2.09984 1.96226 -54.47336 631.33910
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650.0000 -57.21939 -55.08635 2.13304 1.89026 -55.07238 576.60410
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655.0000 -56.33355 -54.68420 1.64935 1.94238 -54.63877 613.45619
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660.0000 -55.81391 -54.41009 1.40382 1.93636 -54.68886 582.56720
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665.0000 -56.20817 -54.18303 2.02514 1.96748 -54.42988 614.43611
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670.0000 -56.51049 -54.78702 1.72347 1.93569 -54.69442 598.74829
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675.0000 -56.27394 -54.69379 1.58015 1.93533 -54.69741 570.96587
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680.0000 -56.92796 -54.64791 2.28004 1.99897 -54.16787 632.57097
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685.0000 -56.31964 -55.00212 1.31752 1.90140 -54.97976 555.83365
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690.0000 -56.56504 -54.40332 2.16172 1.94276 -54.63556 601.68926
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695.0000 -56.42519 -54.86007 1.56512 1.92754 -54.76219 562.83716
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700.0000 -56.33749 -54.73211 1.60537 1.94602 -54.60847 575.64262
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705.0000 -56.17560 -54.27645 1.89916 1.95348 -54.54641 596.41809
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710.0000 -56.24287 -54.36325 1.87962 1.99791 -54.17675 678.88576
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715.0000 -56.45048 -54.74859 1.70190 1.94508 -54.61632 623.87916
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720.0000 -56.26224 -54.85721 1.40503 1.92237 -54.80526 576.12646
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725.0000 -56.68231 -54.91846 1.76385 1.93511 -54.69920 582.57313
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730.0000 -56.42816 -54.44803 1.98013 1.94096 -54.65055 610.35171
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735.0000 -56.52676 -54.22222 2.30454 2.00914 -54.08328 669.31820
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740.0000 -56.48579 -54.86273 1.62306 1.94471 -54.61932 573.76732
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745.0000 -56.54421 -54.60838 1.93583 1.94145 -54.64649 576.84324
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750.0000 -56.42935 -54.55778 1.87158 1.91719 -54.84835 584.97459
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MELTING PROCESS: loop number 4 T-loop= 721.00000000000000
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main_MD> interactions number 4 at Temperature= 721.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.63653 2.18612 -0.40599
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force_rgl> df(natom) 0.95783 0.17286 -0.02459
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755.0000 -56.23524 -53.84544 2.38980 2.02251 -53.97200 677.13899
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760.0000 -55.95149 -53.18734 2.76416 2.04659 -53.77167 706.81433
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765.0000 -55.83126 -53.46736 2.36390 2.08498 -53.45223 758.97104
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770.0000 -55.87393 -53.94890 1.92503 2.05249 -53.72262 745.75738
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775.0000 -55.74589 -53.65053 2.09536 2.04247 -53.80598 712.31373
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780.0000 -56.02398 -53.95343 2.07055 2.00943 -54.08091 695.76488
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785.0000 -55.98462 -54.10804 1.87659 2.02540 -53.94802 696.85543
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790.0000 -55.48849 -53.80545 1.68303 1.96654 -54.43769 626.91885
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795.0000 -56.30757 -53.90691 2.40066 2.04178 -53.81168 687.93066
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800.0000 -56.00210 -53.80282 2.19927 2.01022 -54.07427 676.15486
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805.0000 -56.37284 -54.32946 2.04337 1.97673 -54.35298 681.00736
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810.0000 -56.43562 -53.91084 2.52478 2.05657 -53.68868 722.92260
|
|
815.0000 -55.93982 -53.64493 2.29489 2.03635 -53.85687 685.78705
|
|
820.0000 -55.68410 -53.66067 2.02342 2.07786 -53.51154 747.23253
|
|
825.0000 -56.34236 -53.40739 2.93497 2.07615 -53.52574 756.99167
|
|
830.0000 -55.88650 -53.00110 2.88540 2.08349 -53.46468 743.35088
|
|
835.0000 -55.28382 -53.24070 2.04313 2.10724 -53.26704 750.49673
|
|
840.0000 -55.77349 -53.07335 2.70014 2.11620 -53.19253 752.85381
|
|
845.0000 -56.73093 -54.24850 2.48243 2.03628 -53.85749 690.65837
|
|
850.0000 -55.55394 -53.63612 1.91782 2.01950 -53.99705 699.08244
|
|
855.0000 -56.28859 -53.73410 2.55448 2.03934 -53.83203 703.99324
|
|
860.0000 -55.80987 -53.92290 1.88697 1.98276 -54.30281 646.97832
|
|
865.0000 -56.07238 -53.60902 2.46336 2.03166 -53.89594 689.46226
|
|
870.0000 -55.80297 -54.04367 1.75930 2.07574 -53.52911 733.95384
|
|
875.0000 -56.74585 -54.98104 1.76481 1.98229 -54.30668 622.97745
|
|
880.0000 -56.85992 -54.58686 2.27307 1.92964 -54.74475 591.46790
|
|
885.0000 -56.03819 -53.75904 2.27916 1.98212 -54.30814 702.59751
|
|
890.0000 -55.63481 -53.44489 2.18992 2.04074 -53.82034 715.28785
|
|
895.0000 -56.52275 -54.45350 2.06925 2.02769 -53.92894 642.44043
|
|
900.0000 -55.55697 -53.51549 2.04148 2.00775 -54.09485 631.51046
|
|
905.0000 -56.12696 -53.92908 2.19787 2.04591 -53.77732 714.08161
|
|
910.0000 -55.71734 -53.74804 1.96930 2.07219 -53.55869 719.60221
|
|
915.0000 -55.97841 -53.85459 2.12382 2.08957 -53.41408 751.75674
|
|
920.0000 -56.35404 -54.10251 2.25154 1.99868 -54.17031 673.17026
|
|
925.0000 -56.66202 -54.41424 2.24778 2.02441 -53.95623 708.95185
|
|
930.0000 -55.70726 -53.08115 2.62611 2.04330 -53.79906 720.68913
|
|
935.0000 -55.96352 -53.18772 2.77579 2.12623 -53.10908 797.12573
|
|
940.0000 -55.57782 -53.80555 1.77227 2.06678 -53.60368 712.92796
|
|
945.0000 -55.63306 -53.45765 2.17541 2.09391 -53.37795 778.17862
|
|
950.0000 -56.46907 -53.57524 2.89383 2.08105 -53.48500 679.28755
|
|
955.0000 -55.62389 -53.90538 1.71851 2.02698 -53.93488 700.97255
|
|
960.0000 -55.31615 -52.98770 2.32846 2.13595 -53.02817 786.22964
|
|
965.0000 -55.47156 -52.55639 2.91518 2.19093 -52.57069 796.63016
|
|
970.0000 -54.72640 -52.11257 2.61383 2.20647 -52.44143 847.82722
|
|
975.0000 -55.92266 -53.17640 2.74626 2.13762 -53.01431 792.41418
|
|
980.0000 -54.94765 -52.58555 2.36210 2.15055 -52.90674 790.40537
|
|
985.0000 -55.86043 -53.00158 2.85884 2.16722 -52.76803 852.13320
|
|
990.0000 -55.61819 -53.05417 2.56402 2.13481 -53.03763 771.26095
|
|
995.0000 -55.93120 -53.48850 2.44270 2.05844 -53.67312 736.04166
|
|
1000.0000 -56.62698 -54.12140 2.50559 2.01790 -54.01037 661.13565
|
|
MELTING PROCESS: loop number 5 T-loop= 821.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 821.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.31169 0.39202 0.99525
|
|
force_rgl> df(natom) 0.81108 6.23113 -2.84869
|
|
1005.0000 -55.88629 -53.93400 1.95229 2.09348 -53.38155 795.09009
|
|
1010.0000 -55.35527 -53.74100 1.61426 2.10680 -53.27069 763.88163
|
|
1015.0000 -56.35328 -54.57147 1.78181 2.00586 -54.11061 670.50478
|
|
1020.0000 -55.60809 -52.97901 2.62908 2.08582 -53.44532 725.47940
|
|
1025.0000 -54.98665 -52.49389 2.49276 2.13912 -53.00177 829.63937
|
|
1030.0000 -54.77891 -52.36425 2.41466 2.19106 -52.56964 850.08286
|
|
1035.0000 -55.35374 -52.27132 3.08243 2.17672 -52.68896 850.97591
|
|
1040.0000 -54.47924 -51.56667 2.91257 2.26475 -51.95655 919.78964
|
|
1045.0000 -55.31346 -52.56351 2.74995 2.18457 -52.62367 842.33140
|
|
1050.0000 -54.68200 -52.14128 2.54072 2.20375 -52.46405 865.34785
|
|
1055.0000 -54.84266 -52.12779 2.71487 2.22880 -52.25561 884.53106
|
|
1060.0000 -55.28090 -52.70331 2.57759 2.25460 -52.04099 896.57293
|
|
1065.0000 -54.37654 -51.36935 3.00720 2.23123 -52.23544 912.36234
|
|
1070.0000 -54.88614 -52.21477 2.67137 2.25238 -52.05944 918.97446
|
|
1075.0000 -55.78431 -53.07465 2.70966 2.16666 -52.77269 820.45593
|
|
1080.0000 -54.80158 -52.12786 2.67372 2.20328 -52.46794 813.47129
|
|
1085.0000 -54.78226 -51.60184 3.18042 2.25819 -52.01112 970.92576
|
|
1090.0000 -55.36119 -52.30569 3.05550 2.20960 -52.41537 884.33164
|
|
1095.0000 -54.85194 -52.53045 2.32149 2.22833 -52.25958 885.31375
|
|
1100.0000 -55.13040 -53.08576 2.04464 2.11932 -53.16651 759.75681
|
|
1105.0000 -55.49291 -52.77070 2.72221 2.13475 -53.03813 835.14775
|
|
1110.0000 -55.34978 -52.51971 2.83008 2.15438 -52.87481 806.82948
|
|
1115.0000 -55.62742 -52.84643 2.78099 2.18753 -52.59905 802.60751
|
|
1120.0000 -56.38691 -53.33904 3.04787 2.11028 -53.24177 762.32785
|
|
1125.0000 -55.13608 -52.98517 2.15091 2.11165 -53.23036 805.50317
|
|
1130.0000 -56.33842 -54.11004 2.22838 2.13477 -53.03802 818.04244
|
|
1135.0000 -55.42465 -52.97774 2.44692 2.09736 -53.34930 814.26008
|
|
1140.0000 -55.00824 -52.20713 2.80111 2.19437 -52.54208 850.60889
|
|
1145.0000 -55.38948 -52.65940 2.73008 2.21555 -52.36584 879.67012
|
|
1150.0000 -54.72197 -53.32951 1.39247 2.09105 -53.40173 694.76584
|
|
1155.0000 -54.63803 -52.87645 1.76158 2.11532 -53.19982 722.32929
|
|
1160.0000 -55.63027 -53.32227 2.30801 2.11267 -53.22190 749.17687
|
|
1165.0000 -55.83541 -53.91406 1.92135 2.04676 -53.77029 716.31996
|
|
1170.0000 -55.89768 -53.08123 2.81645 2.04074 -53.82033 720.07817
|
|
1175.0000 -55.69719 -53.46557 2.23162 2.15285 -52.88756 846.52053
|
|
1180.0000 -54.88253 -52.40495 2.47758 2.19535 -52.53394 885.73084
|
|
1185.0000 -54.95885 -51.58391 3.37495 2.29543 -51.70127 969.35829
|
|
1190.0000 -55.48170 -53.62611 1.85558 2.21051 -52.40781 881.90261
|
|
1195.0000 -55.39127 -53.14520 2.24607 2.12798 -53.09447 790.58249
|
|
1200.0000 -55.00097 -52.72868 2.27229 2.17761 -52.68154 807.35049
|
|
1205.0000 -55.95572 -53.00598 2.94974 2.19303 -52.55322 865.04939
|
|
1210.0000 -55.32973 -52.77469 2.55504 2.20079 -52.48871 872.40930
|
|
1215.0000 -55.37543 -53.37177 2.00365 2.12202 -53.14410 789.95427
|
|
1220.0000 -55.49057 -53.14858 2.34199 2.15434 -52.87520 839.73565
|
|
1225.0000 -55.27552 -53.24884 2.02669 2.12033 -53.15811 817.84945
|
|
1230.0000 -55.90030 -53.52830 2.37200 2.08206 -53.47659 731.40560
|
|
1235.0000 -56.21089 -53.53292 2.67797 2.15075 -52.90504 828.14799
|
|
1240.0000 -56.14573 -53.62374 2.52200 2.09404 -53.37688 754.52838
|
|
1245.0000 -55.80524 -53.55336 2.25188 2.17433 -52.70881 819.51687
|
|
1250.0000 -55.92975 -53.66517 2.26458 2.13647 -53.02385 795.64119
|
|
MELTING PROCESS: loop number 6 T-loop= 921.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 921.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.29981 2.50050 2.21247
|
|
force_rgl> df(natom) -2.81778 -0.87034 -2.82733
|
|
1255.0000 -55.68608 -53.13322 2.55286 2.10709 -53.26831 778.82534
|
|
1260.0000 -55.63651 -52.52760 3.10891 2.20065 -52.48984 898.28432
|
|
1265.0000 -55.49582 -52.36527 3.13055 2.20092 -52.48758 908.05869
|
|
1270.0000 -54.23323 -51.61683 2.61640 2.27672 -51.85689 930.22932
|
|
1275.0000 -56.06070 -53.69030 2.37040 2.23131 -52.23478 938.25558
|
|
1280.0000 -55.85197 -52.54066 3.31131 2.15439 -52.87474 818.95467
|
|
1285.0000 -54.63270 -51.78753 2.84518 2.24145 -52.15037 882.18213
|
|
1290.0000 -54.13017 -51.26810 2.86207 2.27154 -51.90005 957.66441
|
|
1295.0000 -55.20926 -51.54311 3.66615 2.37591 -51.03164 1031.60570
|
|
1300.0000 -55.64384 -52.26162 3.38222 2.30720 -51.60330 964.49762
|
|
1305.0000 -55.32198 -51.37000 3.95197 2.25971 -51.99845 918.40668
|
|
1310.0000 -54.52265 -51.64909 2.87357 2.32387 -51.46459 1004.89607
|
|
1315.0000 -54.08551 -50.53316 3.55234 2.42217 -50.64672 1095.94962
|
|
1320.0000 -54.84702 -52.19024 2.65678 2.37425 -51.04547 1021.00902
|
|
1325.0000 -54.42978 -52.17617 2.25361 2.28204 -51.81269 950.08433
|
|
1330.0000 -55.56562 -52.56447 3.00114 2.21865 -52.34006 901.38512
|
|
1335.0000 -54.55831 -52.28121 2.27710 2.21612 -52.36111 851.10050
|
|
1340.0000 -56.00590 -53.37554 2.63037 2.19346 -52.54965 877.42713
|
|
1345.0000 -54.85459 -51.93963 2.91496 2.18795 -52.59553 900.22274
|
|
1350.0000 -55.42422 -52.78350 2.64073 2.21169 -52.39796 885.82173
|
|
1355.0000 -53.60854 -50.63864 2.96990 2.28384 -51.79770 986.73472
|
|
1360.0000 -54.04298 -51.48706 2.55592 2.31543 -51.53486 925.17125
|
|
1365.0000 -54.04454 -51.90352 2.14102 2.27752 -51.85028 940.11249
|
|
1370.0000 -53.53200 -50.50608 3.02592 2.37740 -51.01923 1013.26738
|
|
1375.0000 -54.28164 -50.95618 3.32546 2.37739 -51.01934 1034.27478
|
|
1380.0000 -55.38112 -52.61698 2.76414 2.31204 -51.56305 995.25755
|
|
1385.0000 -55.55693 -53.76434 1.79259 2.15495 -52.87013 770.46663
|
|
1390.0000 -55.49744 -52.97662 2.52082 2.12271 -53.13835 790.76776
|
|
1395.0000 -54.79844 -52.40139 2.39705 2.20037 -52.49219 842.76350
|
|
1400.0000 -55.83408 -53.28766 2.54642 2.24490 -52.12171 913.65076
|
|
1405.0000 -54.66575 -52.15841 2.50734 2.14235 -52.97497 838.58935
|
|
1410.0000 -55.48598 -52.72365 2.76233 2.25484 -52.03898 931.51184
|
|
1415.0000 -55.15123 -52.72711 2.42412 2.13124 -53.06736 790.00775
|
|
1420.0000 -55.07961 -52.22447 2.85514 2.16594 -52.77864 842.87048
|
|
1425.0000 -54.26733 -51.64831 2.61902 2.29843 -51.67625 985.47046
|
|
1430.0000 -55.17058 -51.62095 3.54963 2.28871 -51.75716 900.74465
|
|
1435.0000 -53.60548 -51.04814 2.55734 2.32325 -51.46976 977.98137
|
|
1440.0000 -54.89547 -51.95144 2.94403 2.36673 -51.10805 969.11467
|
|
1445.0000 -55.20532 -52.32643 2.87889 2.24440 -52.12584 907.40860
|
|
1450.0000 -54.73567 -51.36661 3.36906 2.30221 -51.64486 1001.11863
|
|
1455.0000 -54.49325 -51.83991 2.65335 2.28210 -51.81218 955.03393
|
|
1460.0000 -54.62845 -51.28684 3.34161 2.28812 -51.76208 983.56855
|
|
1465.0000 -55.20903 -51.36531 3.84373 2.31337 -51.55203 1046.86962
|
|
1470.0000 -54.21002 -51.79489 2.41513 2.33428 -51.37804 1017.77876
|
|
1475.0000 -53.21845 -49.62912 3.58933 2.37047 -51.07691 1007.81589
|
|
1480.0000 -53.71589 -51.56791 2.14798 2.41984 -50.66613 1048.58462
|
|
1485.0000 -54.44321 -51.90501 2.53820 2.29824 -51.67787 927.63597
|
|
1490.0000 -55.85430 -52.88443 2.96986 2.26612 -51.94509 946.64178
|
|
1495.0000 -55.68940 -53.19466 2.49474 2.11193 -53.22803 797.28022
|
|
1500.0000 -55.89579 -53.23532 2.66046 2.11160 -53.23080 826.92424
|
|
MELTING PROCESS: loop number 7 T-loop= 1021.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1021.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.38564 -2.32475 0.10929
|
|
force_rgl> df(natom) 2.08392 2.36115 0.06055
|
|
1505.0000 -54.86847 -51.91937 2.94910 2.22698 -52.27081 969.75989
|
|
1510.0000 -53.48110 -50.91290 2.56820 2.40071 -50.82532 1072.22998
|
|
1515.0000 -54.35361 -51.25496 3.09865 2.36176 -51.14937 1038.42578
|
|
1520.0000 -53.18373 -50.55618 2.62755 2.39040 -50.91111 1082.00505
|
|
1525.0000 -53.63542 -50.11065 3.52477 2.45412 -50.38087 1151.45527
|
|
1530.0000 -53.96072 -50.81071 3.15001 2.43025 -50.57953 1131.30871
|
|
1535.0000 -54.14751 -51.50912 2.63839 2.38676 -50.94133 1044.26635
|
|
1540.0000 -55.37037 -52.03562 3.33475 2.25678 -52.02279 957.56655
|
|
1545.0000 -54.23691 -50.31657 3.92034 2.34013 -51.32929 994.74852
|
|
1550.0000 -54.08972 -50.13661 3.95311 2.49386 -50.05025 1159.54734
|
|
1555.0000 -53.49612 -50.15298 3.34313 2.46448 -50.29473 1097.23005
|
|
1560.0000 -53.95306 -50.33409 3.61897 2.39980 -50.83284 990.75964
|
|
1565.0000 -53.72938 -50.65362 3.07576 2.36915 -51.08786 1019.85150
|
|
1570.0000 -54.69985 -51.50121 3.19865 2.27126 -51.90232 964.79189
|
|
1575.0000 -54.44944 -51.50552 2.94392 2.31985 -51.49806 1034.99245
|
|
1580.0000 -55.93601 -53.08882 2.84719 2.30490 -51.62242 954.71241
|
|
1585.0000 -53.60559 -51.00931 2.59628 2.25705 -52.02057 912.40367
|
|
1590.0000 -55.27517 -52.08114 3.19403 2.29093 -51.73874 952.42804
|
|
1595.0000 -53.72888 -49.08378 4.64510 2.41561 -50.70134 1045.52783
|
|
1600.0000 -54.22168 -50.17015 4.05153 2.51383 -49.88412 1191.01046
|
|
1605.0000 -52.83826 -49.97404 2.86422 2.46386 -50.29983 1148.84533
|
|
1610.0000 -54.51100 -50.65416 3.85685 2.52356 -49.80317 1168.80405
|
|
1615.0000 -53.78129 -50.90882 2.87247 2.39603 -50.86419 1083.72450
|
|
1620.0000 -53.13746 -50.47265 2.66481 2.41764 -50.68439 1014.78197
|
|
1625.0000 -53.72568 -50.68088 3.04480 2.47696 -50.19082 1174.26271
|
|
1630.0000 -55.32173 -51.77316 3.54857 2.37204 -51.06379 997.19185
|
|
1635.0000 -53.96385 -49.97831 3.98555 2.38668 -50.94205 1082.08438
|
|
1640.0000 -54.24624 -50.72493 3.52131 2.47772 -50.18458 1184.94703
|
|
1645.0000 -54.39916 -51.15218 3.24698 2.38196 -50.98125 1030.15176
|
|
1650.0000 -53.56405 -51.16677 2.39728 2.44461 -50.46006 1066.89671
|
|
1655.0000 -54.41757 -50.24545 4.17212 2.38765 -50.93394 1048.81731
|
|
1660.0000 -53.85089 -50.24719 3.60370 2.47025 -50.24671 1127.07790
|
|
1665.0000 -55.15655 -52.22014 2.93641 2.35387 -51.21501 1011.90607
|
|
1670.0000 -54.76034 -51.65986 3.10047 2.25478 -52.03946 933.26975
|
|
1675.0000 -55.46961 -51.63663 3.83298 2.28705 -51.77097 958.22363
|
|
1680.0000 -55.13096 -53.07921 2.05175 2.25270 -52.05675 887.29783
|
|
1685.0000 -55.48371 -51.74062 3.74309 2.21744 -52.35017 875.60811
|
|
1690.0000 -55.29371 -52.16313 3.13058 2.24267 -52.14025 928.24445
|
|
1695.0000 -54.49745 -51.00144 3.49601 2.28437 -51.79326 951.68561
|
|
1700.0000 -54.36232 -51.08616 3.27616 2.41054 -50.74347 1010.11561
|
|
1705.0000 -53.66175 -50.13250 3.52925 2.43745 -50.51963 1133.74534
|
|
1710.0000 -53.96180 -50.24690 3.71490 2.54496 -49.62504 1123.59545
|
|
1715.0000 -54.56902 -51.45027 3.11875 2.41488 -50.70737 1052.84971
|
|
1720.0000 -54.18945 -51.42212 2.76733 2.31907 -51.50453 967.27804
|
|
1725.0000 -54.95462 -51.14172 3.81290 2.36740 -51.10243 1033.09406
|
|
1730.0000 -54.72543 -51.34240 3.38303 2.33734 -51.35254 1011.23204
|
|
1735.0000 -55.16555 -52.13313 3.03242 2.22634 -52.27607 923.24234
|
|
1740.0000 -54.82237 -51.33734 3.48503 2.28713 -51.77028 924.02187
|
|
1745.0000 -53.68431 -51.06357 2.62074 2.33629 -51.36132 987.23931
|
|
1750.0000 -54.31846 -51.52804 2.79042 2.32033 -51.49409 933.80309
|
|
MELTING PROCESS: loop number 8 T-loop= 1121.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1121.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.33942 -0.20172 -2.99225
|
|
force_rgl> df(natom) 8.14882 -1.11448 -0.11609
|
|
1755.0000 -55.01286 -51.81762 3.19524 2.29124 -51.73611 917.40408
|
|
1760.0000 -54.90627 -51.86822 3.03805 2.26790 -51.93027 930.20167
|
|
1765.0000 -54.56883 -50.54417 4.02466 2.29522 -51.70296 980.91048
|
|
1770.0000 -54.47309 -50.27923 4.19385 2.49131 -50.07145 1132.99167
|
|
1775.0000 -53.86154 -51.02807 2.83347 2.40203 -50.81427 1048.39541
|
|
1780.0000 -54.71214 -51.87403 2.83811 2.32518 -51.45374 1012.01385
|
|
1785.0000 -54.43607 -51.30469 3.13138 2.26273 -51.97334 988.71301
|
|
1790.0000 -53.43366 -51.05028 2.38338 2.28738 -51.76822 904.06820
|
|
1795.0000 -53.65757 -49.96622 3.69136 2.42292 -50.64045 1023.21579
|
|
1800.0000 -54.61992 -51.29065 3.32927 2.44431 -50.46251 1095.81540
|
|
1805.0000 -53.33400 -48.87965 4.45435 2.44670 -50.44262 1044.89205
|
|
1810.0000 -53.71996 -49.92227 3.79769 2.53184 -49.73422 1214.10653
|
|
1815.0000 -53.51160 -50.17416 3.33744 2.46229 -50.31294 1031.25281
|
|
1820.0000 -54.37712 -49.86464 4.51248 2.46823 -50.26347 1159.04642
|
|
1825.0000 -54.03075 -50.74137 3.28938 2.40257 -50.80978 1077.99438
|
|
1830.0000 -53.44013 -50.56242 2.87771 2.35892 -51.17301 979.70584
|
|
1835.0000 -53.67009 -49.83148 3.83861 2.49906 -50.00702 1107.29540
|
|
1840.0000 -55.02158 -51.40352 3.61806 2.47162 -50.23527 1141.81823
|
|
1845.0000 -53.76602 -50.71078 3.05524 2.37901 -51.00581 1045.97261
|
|
1850.0000 -54.67950 -51.18442 3.49508 2.37618 -51.02939 1089.20450
|
|
1855.0000 -53.92507 -50.49668 3.42839 2.43138 -50.57011 1147.01842
|
|
1860.0000 -54.21729 -50.65367 3.56362 2.43402 -50.54816 1139.14341
|
|
1865.0000 -53.96859 -50.38356 3.58503 2.45171 -50.40098 1077.82380
|
|
1870.0000 -52.93170 -50.22007 2.71163 2.48310 -50.13977 1161.03320
|
|
1875.0000 -53.59164 -50.45772 3.13392 2.46470 -50.29286 1090.16710
|
|
1880.0000 -54.91117 -51.47532 3.43585 2.36786 -51.09861 979.99489
|
|
1885.0000 -53.98666 -52.07858 1.90807 2.24448 -52.12518 885.95585
|
|
1890.0000 -54.74518 -51.67187 3.07331 2.30321 -51.63653 866.93250
|
|
1895.0000 -54.69925 -51.72347 2.97578 2.39071 -50.90851 1039.57289
|
|
1900.0000 -53.29820 -50.30450 2.99369 2.41277 -50.72494 1029.61164
|
|
1905.0000 -53.41999 -49.31559 4.10440 2.56768 -49.43601 1181.05751
|
|
1910.0000 -54.53945 -51.46371 3.07574 2.48538 -50.12079 1151.58890
|
|
1915.0000 -54.43812 -51.34261 3.09551 2.30980 -51.58167 923.71900
|
|
1920.0000 -53.87865 -50.38052 3.49813 2.39414 -50.87998 1037.09153
|
|
1925.0000 -54.01841 -50.09342 3.92499 2.47063 -50.24354 1120.17280
|
|
1930.0000 -52.39997 -49.93995 2.46002 2.51792 -49.85006 1054.89976
|
|
1935.0000 -53.09744 -49.94914 3.14830 2.60766 -49.10342 1253.78810
|
|
1940.0000 -53.48227 -49.72124 3.76103 2.53796 -49.68333 1205.20319
|
|
1945.0000 -53.51604 -50.08245 3.43359 2.57011 -49.41581 1226.37762
|
|
1950.0000 -53.23712 -49.67115 3.56597 2.51621 -49.86427 1101.93337
|
|
1955.0000 -55.23412 -51.62207 3.61204 2.46961 -50.25203 1069.69654
|
|
1960.0000 -53.44747 -50.23955 3.20792 2.39348 -50.88541 1085.84198
|
|
1965.0000 -53.44686 -49.45789 3.98897 2.47063 -50.24356 1121.70520
|
|
1970.0000 -52.13174 -48.87218 3.25956 2.48603 -50.11543 1133.93508
|
|
1975.0000 -52.96787 -49.39801 3.56986 2.56925 -49.42295 1217.94118
|
|
1980.0000 -54.41052 -50.44472 3.96580 2.47801 -50.18215 1182.52449
|
|
1985.0000 -54.54086 -51.58808 2.95278 2.36027 -51.16175 1054.61916
|
|
1990.0000 -53.93396 -50.84649 3.08747 2.43219 -50.56335 1030.54605
|
|
1995.0000 -53.09979 -49.62469 3.47510 2.45912 -50.33931 1128.79294
|
|
2000.0000 -53.52939 -49.05863 4.47076 2.56188 -49.48428 1187.19458
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 50.7319159 [s].
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|
main_MD> Deallocating global variables
|