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_92.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 = 92 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: 92 9200
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main_MD> Size of nv and nvoiz: 92 9200
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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 = 92
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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> 8.9478232518505355E-002 -3.6104459546792575E-002 7.1765082771473115E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29783765810869461 0.32170533387684125 0.30082098030431692 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8934018966124261E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.47557 -4.20134 -0.30978
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force_rgl> df(natom) 1.38855 0.04811 1.15074
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preparo> THERMALIZATION PROCESS AT 311.41766409489856
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -235.20518938356184 3.9891431111797342 -239.19433249474159 3.7372975439822515E-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= 411.00000000000000
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main_MD> interactions number 1 at Temperature= 411.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.47542 0.85761 0.56659
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force_rgl> df(natom) -0.93305 -0.94474 -0.96992
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5.0000 -237.79098 -232.79317 4.99781 1.84269 -233.84694 358.79015
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10.0000 -237.41324 -232.34392 5.06933 1.90431 -232.59127 406.76129
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15.0000 -238.19689 -233.43860 4.75828 1.88945 -232.89401 394.68323
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20.0000 -237.79796 -232.94842 4.84954 1.86564 -233.37932 374.19229
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25.0000 -237.22628 -232.48304 4.74324 1.89021 -232.87855 396.86049
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30.0000 -236.35598 -231.34903 5.00695 1.94675 -231.72643 439.65422
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35.0000 -236.81777 -232.12354 4.69423 1.97213 -231.20920 451.24174
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40.0000 -237.12628 -232.60898 4.51730 1.88868 -232.90981 394.56320
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45.0000 -237.15638 -231.57571 5.58067 1.94958 -231.66860 434.84072
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50.0000 -237.17608 -232.83071 4.34538 1.93364 -231.99351 425.61454
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55.0000 -237.04833 -231.55570 5.49263 1.93277 -232.01130 427.29568
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60.0000 -237.22969 -231.94063 5.28906 1.94063 -231.85118 434.18485
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65.0000 -236.54043 -231.76268 4.77775 1.94844 -231.69193 440.24395
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70.0000 -236.63218 -232.06625 4.56593 1.92893 -232.08961 429.37752
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75.0000 -237.01126 -232.04110 4.97017 1.93019 -232.06383 424.88058
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80.0000 -237.99706 -232.18231 5.81475 1.92443 -232.18132 420.76525
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85.0000 -237.86006 -232.06053 5.79953 1.93156 -232.03596 430.35299
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90.0000 -237.73072 -233.07827 4.65245 1.91048 -232.46551 408.76603
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95.0000 -237.98299 -233.30636 4.67663 1.88485 -232.98790 390.29273
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100.0000 -237.03257 -231.90477 5.12780 1.89735 -232.73301 400.29019
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105.0000 -236.52113 -232.05349 4.46764 1.93162 -232.03461 426.58275
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110.0000 -236.80274 -232.18102 4.62172 1.93180 -232.03093 425.27660
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115.0000 -237.44246 -232.84972 4.59273 1.91191 -232.43629 413.86294
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120.0000 -237.70329 -233.05678 4.64651 1.88311 -233.02327 387.78643
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125.0000 -236.99461 -232.16857 4.82604 1.88916 -232.90003 394.99094
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130.0000 -237.65999 -233.03431 4.62568 1.90565 -232.56394 407.83081
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135.0000 -237.36892 -232.35475 5.01417 1.91623 -232.34842 415.46261
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140.0000 -237.26032 -232.80515 4.45517 1.91965 -232.27862 417.48540
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145.0000 -237.75522 -232.80277 4.95245 1.89581 -232.76454 401.09293
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150.0000 -236.86905 -231.58438 5.28467 1.90342 -232.60939 403.46981
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155.0000 -237.63261 -232.95036 4.68225 1.92467 -232.17630 419.23530
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160.0000 -236.98256 -231.53367 5.44889 1.93668 -231.93149 432.44027
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165.0000 -236.90850 -232.30569 4.60281 1.92349 -232.20035 417.43901
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170.0000 -236.71662 -232.56663 4.14999 1.89682 -232.74395 399.38702
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175.0000 -237.78971 -233.25084 4.53887 1.86598 -233.37244 376.86766
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180.0000 -237.27450 -232.32542 4.94908 1.89685 -232.74323 397.33390
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185.0000 -237.24118 -232.34686 4.89432 1.90508 -232.57562 408.99937
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190.0000 -236.58443 -232.03213 4.55230 1.90668 -232.54298 408.79828
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195.0000 -237.85182 -232.72112 5.13071 1.90876 -232.50066 409.81684
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200.0000 -237.04516 -232.62015 4.42501 1.92316 -232.20705 419.83058
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205.0000 -236.82445 -231.59246 5.23199 1.93705 -231.92396 428.63629
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210.0000 -237.94318 -232.46344 5.47974 1.90697 -232.53701 409.54323
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215.0000 -237.60855 -232.68303 4.92552 1.91738 -232.32494 415.30724
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220.0000 -237.81613 -232.92285 4.89327 1.88346 -233.01627 391.73548
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225.0000 -236.97422 -232.00848 4.96574 1.92438 -232.18232 426.47494
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230.0000 -237.05693 -232.66318 4.39375 1.89155 -232.85135 395.22989
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235.0000 -237.11359 -232.87226 4.24133 1.90120 -232.65457 403.83378
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240.0000 -237.34695 -232.24629 5.10066 1.90470 -232.58323 410.66012
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245.0000 -237.64880 -232.45860 5.19021 1.92884 -232.09141 425.72475
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250.0000 -237.55187 -232.43694 5.11493 1.91004 -232.47455 411.99833
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MELTING PROCESS: loop number 2 T-loop= 511.00000000000000
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main_MD> interactions number 2 at Temperature= 511.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.44085 0.74727 -0.00421
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force_rgl> df(natom) -0.49831 -2.67675 -2.14803
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255.0000 -237.04199 -230.26553 6.77646 1.96853 -231.28247 462.36139
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260.0000 -235.29307 -228.85871 6.43435 2.03961 -229.83386 501.72127
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265.0000 -234.82347 -227.93926 6.88420 2.11090 -228.38108 555.56020
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270.0000 -235.70010 -229.51294 6.18716 2.11503 -228.29696 530.51272
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275.0000 -236.04403 -229.72973 6.31430 2.04558 -229.71235 510.49723
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280.0000 -236.26195 -229.12645 7.13549 2.06751 -229.26527 523.07212
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285.0000 -234.89703 -228.88524 6.01178 2.10588 -228.48332 535.22040
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290.0000 -234.57807 -227.37922 7.19885 2.12470 -228.09984 541.29890
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295.0000 -234.72053 -227.60816 7.11237 2.14369 -227.71274 576.14300
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300.0000 -234.73482 -228.91455 5.82027 2.10520 -228.49724 553.39994
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305.0000 -234.87698 -228.79114 6.08584 2.08244 -228.96117 540.89257
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310.0000 -235.48664 -230.32816 5.15848 2.05475 -229.52529 513.16188
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315.0000 -236.19509 -229.64159 6.55351 2.04411 -229.74224 512.86215
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320.0000 -236.26563 -230.17337 6.09226 2.05265 -229.56822 522.01546
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325.0000 -235.49032 -229.46055 6.02977 2.05248 -229.57156 521.74859
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330.0000 -233.65638 -228.30895 5.34743 2.10312 -228.53954 542.39731
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335.0000 -233.44179 -225.79908 7.64271 2.18297 -226.91233 593.95230
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340.0000 -234.33188 -228.27130 6.06058 2.15747 -227.43200 560.90808
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345.0000 -236.26911 -230.69475 5.57436 2.05835 -229.45206 500.08474
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350.0000 -234.96832 -229.50288 5.46544 2.01872 -230.25964 476.74652
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355.0000 -235.87297 -230.51120 5.36177 2.01639 -230.30707 470.92409
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360.0000 -236.09192 -230.03371 6.05822 2.02352 -230.16184 478.93858
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365.0000 -235.99276 -230.42906 5.56370 2.04341 -229.75645 506.40707
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370.0000 -236.26782 -229.36717 6.90064 2.02217 -230.18935 478.48377
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375.0000 -236.29586 -231.04803 5.24783 2.00590 -230.52096 464.94092
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380.0000 -235.93530 -230.61025 5.32505 2.00055 -230.62995 473.84229
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385.0000 -236.49301 -230.75156 5.74145 2.01654 -230.30407 497.65689
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390.0000 -236.51031 -230.62632 5.88399 2.01808 -230.27260 487.41583
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395.0000 -235.44379 -229.74651 5.69728 2.03655 -229.89635 505.71514
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400.0000 -236.58638 -231.05358 5.53280 2.01970 -230.23974 492.64374
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405.0000 -236.80407 -230.22000 6.58407 2.00551 -230.52882 487.55171
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410.0000 -236.34050 -230.67184 5.66866 2.00707 -230.49701 482.00354
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415.0000 -235.79030 -229.72650 6.06380 2.02477 -230.13626 495.30743
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420.0000 -236.10028 -229.22505 6.87522 2.05841 -229.45071 514.24252
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425.0000 -235.60642 -228.35218 7.25424 2.11533 -228.29080 562.23648
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430.0000 -234.63869 -228.32406 6.31464 2.09151 -228.77618 544.46656
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435.0000 -234.95060 -228.51607 6.43453 2.08646 -228.87917 539.78194
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440.0000 -234.94311 -228.00930 6.93381 2.10947 -228.41024 556.49426
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445.0000 -236.79588 -230.01236 6.78352 2.05763 -229.46670 517.59890
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450.0000 -237.09834 -230.79915 6.29919 2.01664 -230.30212 490.99132
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455.0000 -236.63612 -230.36670 6.26942 1.99154 -230.81357 471.34448
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460.0000 -235.84527 -230.08596 5.75931 2.02596 -230.11220 495.24770
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465.0000 -234.54607 -229.04679 5.49928 2.02616 -230.10807 501.91262
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470.0000 -236.70637 -229.85402 6.85235 2.05341 -229.55262 519.32264
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475.0000 -235.92532 -230.00901 5.91630 2.06498 -229.31694 533.68006
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480.0000 -237.03080 -230.38367 6.64713 2.04332 -229.75830 512.98685
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485.0000 -236.24862 -230.46692 5.78170 2.00948 -230.44791 487.46183
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490.0000 -236.10027 -230.48387 5.61640 1.99853 -230.67113 476.62565
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495.0000 -236.26498 -229.14047 7.12451 2.03274 -229.97401 494.24933
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500.0000 -235.60815 -230.21151 5.39664 2.02050 -230.22347 497.53858
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MELTING PROCESS: loop number 3 T-loop= 611.00000000000000
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main_MD> interactions number 3 at Temperature= 611.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.52642 2.23105 -2.40730
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force_rgl> df(natom) -1.92943 0.27802 0.04417
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505.0000 -234.10631 -227.16467 6.94164 2.14470 -227.69217 571.05772
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510.0000 -233.82698 -225.87893 7.94806 2.21878 -226.18257 618.04396
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515.0000 -232.58841 -226.09938 6.48903 2.27677 -225.00070 610.35040
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520.0000 -231.30551 -225.16221 6.14330 2.26627 -225.21476 598.11992
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525.0000 -230.50042 -223.37154 7.12888 2.29437 -224.64197 600.88059
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530.0000 -232.36396 -225.27678 7.08718 2.32769 -223.96297 603.32208
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535.0000 -233.53625 -226.15903 7.37722 2.21384 -226.28314 571.86237
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540.0000 -231.17285 -224.27017 6.90268 2.24433 -225.66183 576.14157
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545.0000 -230.89092 -223.80163 7.08928 2.32170 -224.08512 592.78675
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550.0000 -230.35393 -224.14618 6.20775 2.31460 -224.22975 605.65491
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555.0000 -230.51089 -223.35255 7.15834 2.34613 -223.58713 611.63769
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560.0000 -229.94610 -223.08760 6.85850 2.34292 -223.65269 605.83877
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565.0000 -231.01276 -223.38026 7.63250 2.34463 -223.61769 633.92788
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570.0000 -231.32040 -223.34371 7.97669 2.34962 -223.51603 631.04873
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575.0000 -232.15299 -224.44940 7.70359 2.35560 -223.39424 614.50537
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580.0000 -231.08521 -223.90145 7.18376 2.31361 -224.24990 588.64559
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585.0000 -231.29052 -224.51221 6.77831 2.31880 -224.14428 592.41151
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590.0000 -231.99827 -225.77786 6.22042 2.28893 -224.75291 593.26754
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595.0000 -231.72512 -224.14018 7.58494 2.27410 -225.05509 564.75442
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600.0000 -231.59764 -223.70486 7.89278 2.33692 -223.77491 624.47877
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605.0000 -231.53242 -223.74350 7.78893 2.32245 -224.06972 617.57007
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610.0000 -230.01639 -222.50070 7.51570 2.36459 -223.21106 630.20552
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615.0000 -229.93758 -222.72037 7.21720 2.40625 -222.36210 654.95568
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620.0000 -232.10779 -225.50529 6.60250 2.30118 -224.50335 594.65377
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625.0000 -230.33609 -223.35885 6.97724 2.31365 -224.24908 591.15467
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630.0000 -228.67919 -220.94744 7.73175 2.42838 -221.91111 669.44918
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635.0000 -230.12027 -221.57403 8.54624 2.45827 -221.30178 689.07548
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640.0000 -230.57099 -224.19210 6.37889 2.38456 -222.80400 622.04517
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645.0000 -231.29627 -224.50845 6.78782 2.28574 -224.81790 574.75903
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650.0000 -230.80801 -223.36839 7.43962 2.32727 -223.97163 612.02543
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655.0000 -231.52260 -223.77404 7.74855 2.34258 -223.65964 621.16671
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660.0000 -230.76059 -223.17778 7.58281 2.33959 -223.72046 614.29830
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665.0000 -232.21580 -223.63088 8.58492 2.32698 -223.97750 624.24276
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670.0000 -231.19591 -223.85380 7.34211 2.33424 -223.82959 620.61104
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675.0000 -231.80847 -224.87117 6.93729 2.33002 -223.91559 612.84339
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680.0000 -231.63462 -224.41751 7.21710 2.31447 -224.23245 594.19872
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685.0000 -230.59507 -223.38335 7.21171 2.30934 -224.33707 585.66895
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690.0000 -231.28934 -224.11299 7.17635 2.33619 -223.78980 607.66599
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695.0000 -231.45277 -223.66288 7.78988 2.35556 -223.39506 624.74326
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700.0000 -230.76443 -223.79773 6.96670 2.36223 -223.25909 648.40836
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705.0000 -230.72632 -224.45308 6.27324 2.32790 -223.95882 600.24923
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710.0000 -230.94869 -223.69928 7.24940 2.34343 -223.64235 591.01515
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715.0000 -231.74126 -224.01226 7.72900 2.32230 -224.07279 602.89186
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720.0000 -231.58022 -224.46561 7.11461 2.28031 -224.92860 582.83721
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725.0000 -230.64264 -223.50761 7.13503 2.29855 -224.55692 586.11630
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730.0000 -231.37468 -224.42885 6.94583 2.33402 -223.83394 612.85698
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735.0000 -230.31629 -222.44195 7.87433 2.35307 -223.44569 622.23479
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740.0000 -230.64530 -223.12183 7.52347 2.39509 -222.58937 649.13408
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745.0000 -231.71407 -223.76607 7.94800 2.33836 -223.74563 630.54004
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750.0000 -231.20754 -223.90206 7.30548 2.34018 -223.70845 617.40249
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MELTING PROCESS: loop number 4 T-loop= 711.00000000000000
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main_MD> interactions number 4 at Temperature= 711.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.32207 -4.40149 -0.73254
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force_rgl> df(natom) -1.59649 -0.91696 0.18013
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755.0000 -230.32246 -222.66176 7.66070 2.34825 -223.54393 644.57491
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760.0000 -231.29768 -221.94492 9.35275 2.40760 -222.33449 681.69577
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765.0000 -231.11533 -223.98749 7.12784 2.36011 -223.30234 670.52709
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770.0000 -230.23579 -223.01259 7.22319 2.35160 -223.47575 658.66751
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775.0000 -229.73900 -221.10977 8.62923 2.40142 -222.46055 682.51734
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780.0000 -229.00214 -220.73168 8.27047 2.47323 -220.99705 726.64874
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785.0000 -229.40502 -219.59768 9.80733 2.51568 -220.13194 706.84637
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790.0000 -229.86803 -221.11233 8.75569 2.50642 -220.32070 720.99688
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795.0000 -229.02252 -221.95281 7.06971 2.46161 -221.23377 667.50352
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800.0000 -228.83822 -220.45312 8.38510 2.47025 -221.05771 704.74633
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805.0000 -229.56981 -220.40682 9.16299 2.54613 -219.51143 736.63208
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810.0000 -229.79577 -221.28655 8.50922 2.53007 -219.83873 713.09344
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815.0000 -230.44321 -221.69254 8.75068 2.40596 -222.36799 656.61437
|
|
820.0000 -228.78583 -219.73213 9.05370 2.50277 -220.39504 731.81864
|
|
825.0000 -230.05105 -221.84144 8.20961 2.49956 -220.46032 703.66906
|
|
830.0000 -229.18963 -220.84059 8.34904 2.50052 -220.44077 719.77039
|
|
835.0000 -230.71685 -223.34701 7.36985 2.46105 -221.24525 700.50793
|
|
840.0000 -230.52544 -223.02516 7.50028 2.36566 -223.18918 626.58816
|
|
845.0000 -229.16513 -221.28590 7.87923 2.40353 -222.41740 667.39541
|
|
850.0000 -228.96223 -220.29402 8.66822 2.50473 -220.35512 727.31652
|
|
855.0000 -229.57203 -221.50955 8.06249 2.45781 -221.31125 684.72505
|
|
860.0000 -231.35548 -223.07877 8.27671 2.45233 -221.42287 701.79296
|
|
865.0000 -229.31677 -221.45355 7.86322 2.44483 -221.57580 697.72768
|
|
870.0000 -229.13753 -221.54455 7.59298 2.50496 -220.35033 724.84667
|
|
875.0000 -227.80480 -218.46684 9.33796 2.52847 -219.87131 735.57285
|
|
880.0000 -228.82331 -219.12074 9.70257 2.57315 -218.96070 747.39666
|
|
885.0000 -229.24768 -221.16434 8.08334 2.55480 -219.33467 776.67786
|
|
890.0000 -230.03462 -221.56004 8.47459 2.43192 -221.83897 670.13227
|
|
895.0000 -227.77602 -220.52034 7.25568 2.47431 -220.97499 697.21088
|
|
900.0000 -226.78667 -217.69929 9.08738 2.59168 -218.58304 752.23713
|
|
905.0000 -229.08896 -219.82057 9.26839 2.55027 -219.42689 741.55284
|
|
910.0000 -227.99773 -219.27713 8.72060 2.52315 -219.97958 706.62571
|
|
915.0000 -229.44499 -220.77397 8.67102 2.47885 -220.88249 709.07879
|
|
920.0000 -231.29567 -223.24443 8.05124 2.42861 -221.90638 664.52195
|
|
925.0000 -229.42520 -221.88690 7.53830 2.39538 -222.58358 628.18391
|
|
930.0000 -228.72844 -219.70038 9.02807 2.45873 -221.29257 681.41234
|
|
935.0000 -226.51956 -217.77597 8.74359 2.59889 -218.43608 776.67672
|
|
940.0000 -227.86152 -219.32857 8.53295 2.57559 -218.91106 745.35296
|
|
945.0000 -229.10084 -221.77667 7.32417 2.48826 -220.69070 693.18154
|
|
950.0000 -228.24937 -220.68872 7.56065 2.47890 -220.88144 692.94860
|
|
955.0000 -227.87382 -218.83310 9.04072 2.52641 -219.91313 695.41267
|
|
960.0000 -227.81805 -219.60448 8.21358 2.55945 -219.23986 754.70782
|
|
965.0000 -227.44113 -218.25421 9.18692 2.57848 -218.85207 769.00074
|
|
970.0000 -227.96403 -217.91842 10.04561 2.55048 -219.42268 748.65261
|
|
975.0000 -227.59506 -219.12567 8.46940 2.57170 -218.99025 763.93602
|
|
980.0000 -227.99824 -218.90603 9.09220 2.59523 -218.51072 745.28986
|
|
985.0000 -229.09329 -219.25921 9.83407 2.57684 -218.88554 727.79203
|
|
990.0000 -228.26523 -219.69959 8.56564 2.54446 -219.54528 737.35199
|
|
995.0000 -229.41442 -219.73128 9.68313 2.47958 -220.86751 710.47888
|
|
1000.0000 -228.53692 -219.70924 8.82768 2.52705 -219.90025 733.86567
|
|
MELTING PROCESS: loop number 5 T-loop= 811.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 811.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.28347 -1.65569 -1.43170
|
|
force_rgl> df(natom) 4.75259 -3.49072 -2.32099
|
|
1005.0000 -227.30182 -218.84029 8.46154 2.60807 -218.24897 780.42089
|
|
1010.0000 -228.52444 -218.93931 9.58513 2.60004 -218.41266 759.81606
|
|
1015.0000 -227.83123 -219.26245 8.56878 2.57678 -218.88675 767.12221
|
|
1020.0000 -227.56217 -218.06500 9.49717 2.62251 -217.95480 812.16295
|
|
1025.0000 -227.82350 -218.60244 9.22106 2.60245 -218.36355 761.51161
|
|
1030.0000 -228.61276 -218.63688 9.97589 2.61173 -218.17444 780.47297
|
|
1035.0000 -227.31586 -216.15845 11.15741 2.66240 -217.14181 824.74615
|
|
1040.0000 -225.43458 -215.53094 9.90365 2.73659 -215.62990 847.38696
|
|
1045.0000 -226.43710 -215.29293 11.14417 2.73508 -215.66055 849.53637
|
|
1050.0000 -226.69987 -215.67475 11.02512 2.71440 -216.08211 877.63689
|
|
1055.0000 -227.10529 -218.35522 8.75007 2.66033 -217.18391 811.33336
|
|
1060.0000 -227.96857 -218.77218 9.19639 2.58517 -218.71567 778.08991
|
|
1065.0000 -227.10237 -217.14792 9.95444 2.62407 -217.92296 790.05607
|
|
1070.0000 -225.73377 -216.06118 9.67259 2.67770 -216.83004 808.67206
|
|
1075.0000 -225.75966 -215.90254 9.85711 2.77814 -214.78317 878.15734
|
|
1080.0000 -225.28474 -217.41107 7.87367 2.71607 -216.04809 838.13531
|
|
1085.0000 -225.70434 -214.55558 11.14876 2.67876 -216.80844 793.11082
|
|
1090.0000 -224.99155 -215.80841 9.18315 2.76528 -215.04515 863.63929
|
|
1095.0000 -227.80057 -217.75019 10.05037 2.69839 -216.40841 832.01556
|
|
1100.0000 -227.63740 -219.17663 8.46078 2.59839 -218.44634 769.76680
|
|
1105.0000 -226.70218 -217.84215 8.86003 2.59705 -218.47362 771.15124
|
|
1110.0000 -227.48083 -217.25036 10.23047 2.64339 -217.52931 792.04742
|
|
1115.0000 -227.34083 -218.01591 9.32492 2.64578 -217.48054 819.01509
|
|
1120.0000 -228.39607 -219.10277 9.29330 2.57248 -218.97435 750.55618
|
|
1125.0000 -227.22233 -217.58849 9.63385 2.58586 -218.70158 767.42961
|
|
1130.0000 -226.97259 -218.87932 8.09327 2.59367 -218.54257 773.59657
|
|
1135.0000 -225.61020 -216.83523 8.77497 2.69710 -216.43461 811.10011
|
|
1140.0000 -226.83125 -216.21644 10.61481 2.67346 -216.91645 813.16823
|
|
1145.0000 -225.62393 -214.69166 10.93227 2.72697 -215.82584 846.27235
|
|
1150.0000 -225.92019 -216.31725 9.60295 2.72118 -215.94393 837.28721
|
|
1155.0000 -228.08493 -218.01762 10.06731 2.66618 -217.06469 813.68795
|
|
1160.0000 -226.29880 -217.28679 9.01201 2.63337 -217.73338 813.49993
|
|
1165.0000 -226.01919 -216.48687 9.53233 2.65643 -217.26345 806.07973
|
|
1170.0000 -226.40734 -215.41733 10.99001 2.69625 -216.45191 821.08784
|
|
1175.0000 -224.11954 -213.06074 11.05880 2.81637 -214.00392 892.66283
|
|
1180.0000 -226.41624 -215.54522 10.87102 2.79271 -214.48623 895.64998
|
|
1185.0000 -228.13376 -217.88592 10.24784 2.67218 -216.94242 824.31521
|
|
1190.0000 -227.77642 -217.55167 10.22474 2.63172 -217.76715 810.03451
|
|
1195.0000 -226.29160 -216.26686 10.02474 2.67189 -216.94845 823.66185
|
|
1200.0000 -226.95982 -217.02194 9.93789 2.67901 -216.80333 812.26605
|
|
1205.0000 -226.98152 -217.83153 9.14999 2.65203 -217.35313 799.05690
|
|
1210.0000 -226.04448 -216.25424 9.79024 2.63485 -217.70328 794.87710
|
|
1215.0000 -226.95843 -216.38788 10.57055 2.70889 -216.19436 827.02667
|
|
1220.0000 -228.29405 -219.02727 9.26678 2.63477 -217.70483 793.53946
|
|
1225.0000 -226.38166 -216.95636 9.42530 2.60966 -218.21657 765.95864
|
|
1230.0000 -226.32246 -216.43503 9.88743 2.74326 -215.49394 833.38906
|
|
1235.0000 -227.51940 -216.93957 10.57983 2.70238 -216.32698 836.06785
|
|
1240.0000 -228.19982 -219.03838 9.16144 2.63228 -217.75563 798.03032
|
|
1245.0000 -227.60603 -218.77927 8.82676 2.64634 -217.46911 804.75604
|
|
1250.0000 -228.15153 -218.95658 9.19495 2.59813 -218.45163 775.22063
|
|
MELTING PROCESS: loop number 6 T-loop= 911.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 911.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.42762 -0.71948 -0.39427
|
|
force_rgl> df(natom) 0.84371 2.61366 -1.60095
|
|
1255.0000 -223.53856 -214.21615 9.32241 2.67933 -216.79674 842.07036
|
|
1260.0000 -224.87573 -212.99469 11.88104 2.79611 -214.41682 896.28521
|
|
1265.0000 -224.40927 -213.40362 11.00565 2.84142 -213.49355 907.18146
|
|
1270.0000 -224.13741 -212.79258 11.34483 2.85400 -213.23716 944.67098
|
|
1275.0000 -223.41668 -211.65339 11.76329 2.90211 -212.25669 968.65371
|
|
1280.0000 -224.79767 -212.80015 11.99752 2.87220 -212.86621 933.34036
|
|
1285.0000 -223.16324 -211.79392 11.36932 2.89133 -212.47644 950.73563
|
|
1290.0000 -224.45509 -212.63951 11.81558 2.89164 -212.47003 936.95766
|
|
1295.0000 -225.02206 -215.33174 9.69032 2.84362 -213.44867 911.35833
|
|
1300.0000 -226.87882 -214.57530 12.30351 2.77276 -214.89278 875.67237
|
|
1305.0000 -224.32635 -213.62997 10.69638 2.78930 -214.55559 888.41921
|
|
1310.0000 -224.89572 -213.55990 11.33582 2.84903 -213.33841 919.34681
|
|
1315.0000 -225.12618 -214.73267 10.39351 2.80453 -214.24522 885.96652
|
|
1320.0000 -226.21850 -216.31300 9.90550 2.78496 -214.64420 888.30430
|
|
1325.0000 -223.18543 -213.37799 9.80744 2.80842 -214.16611 904.92692
|
|
1330.0000 -225.13791 -214.72397 10.41394 2.82972 -213.73187 873.07626
|
|
1335.0000 -224.78066 -213.99016 10.79049 2.80622 -214.21085 862.71341
|
|
1340.0000 -224.18773 -214.82602 9.36172 2.78493 -214.64480 879.69988
|
|
1345.0000 -225.69206 -215.24919 10.44287 2.76992 -214.95055 868.70368
|
|
1350.0000 -224.89110 -214.01519 10.87591 2.77519 -214.84320 903.40028
|
|
1355.0000 -225.65784 -213.70924 11.94860 2.82312 -213.86640 923.83460
|
|
1360.0000 -223.92438 -213.04912 10.87526 2.86963 -212.91850 927.04666
|
|
1365.0000 -222.52919 -211.41309 11.11609 2.87849 -212.73803 922.03129
|
|
1370.0000 -224.29192 -213.56590 10.72602 2.90759 -212.14507 956.30501
|
|
1375.0000 -225.55125 -213.76619 11.78506 2.83104 -213.70497 929.90690
|
|
1380.0000 -224.13137 -214.02419 10.10717 2.81103 -214.11274 860.35515
|
|
1385.0000 -225.19597 -214.52593 10.67004 2.78857 -214.57065 863.01805
|
|
1390.0000 -225.48962 -215.88552 9.60410 2.79425 -214.45479 899.95242
|
|
1395.0000 -225.69373 -215.08954 10.60419 2.76321 -215.08741 856.05563
|
|
1400.0000 -225.21481 -214.18988 11.02492 2.81011 -214.13155 884.11827
|
|
1405.0000 -226.06992 -215.63368 10.43624 2.78315 -214.68111 862.73436
|
|
1410.0000 -222.10909 -211.89991 10.20918 2.84390 -213.44295 899.66068
|
|
1415.0000 -222.88387 -209.73418 13.14969 2.99499 -210.36388 1044.95310
|
|
1420.0000 -223.07090 -211.55835 11.51255 2.97914 -210.68684 1000.16716
|
|
1425.0000 -225.06119 -212.62778 12.43340 2.91500 -211.99406 939.50442
|
|
1430.0000 -222.69608 -212.33068 10.36540 2.89692 -212.36238 937.27129
|
|
1435.0000 -223.74614 -212.31759 11.42856 2.86154 -213.08349 923.20960
|
|
1440.0000 -223.94751 -212.42810 11.51941 2.87247 -212.86066 922.80199
|
|
1445.0000 -225.14453 -213.49826 11.64626 2.89882 -212.32374 964.97629
|
|
1450.0000 -225.06438 -212.97380 12.09058 2.87487 -212.81184 954.55706
|
|
1455.0000 -224.85678 -215.01798 9.83879 2.85933 -213.12860 923.53120
|
|
1460.0000 -225.05466 -215.09175 9.96292 2.80737 -214.18742 899.83934
|
|
1465.0000 -223.50844 -212.59151 10.91692 2.83800 -213.56325 894.68674
|
|
1470.0000 -225.72748 -213.54875 12.17872 2.83521 -213.61998 918.67507
|
|
1475.0000 -224.62637 -212.81678 11.80959 2.89687 -212.36350 956.87626
|
|
1480.0000 -222.84498 -212.44011 10.40487 2.89549 -212.39167 954.30600
|
|
1485.0000 -225.04646 -214.48065 10.56581 2.88159 -212.67494 937.60360
|
|
1490.0000 -225.19296 -213.46150 11.73146 2.74904 -215.37624 885.19743
|
|
1495.0000 -225.36326 -214.59291 10.77035 2.79925 -214.35280 898.44232
|
|
1500.0000 -225.37345 -214.86339 10.51007 2.78661 -214.61047 882.24622
|
|
MELTING PROCESS: loop number 7 T-loop= 1011.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1011.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.75130 1.31181 -0.21438
|
|
force_rgl> df(natom) 0.40462 2.12289 -4.40234
|
|
1505.0000 -223.41640 -212.55606 10.86034 2.84121 -213.49785 934.81365
|
|
1510.0000 -222.13365 -210.57125 11.56240 2.94967 -211.28735 986.55170
|
|
1515.0000 -223.79816 -211.15267 12.64549 2.95294 -211.22074 985.46198
|
|
1520.0000 -221.88462 -210.32510 11.55951 3.01020 -210.05384 1037.96023
|
|
1525.0000 -220.63681 -208.64873 11.98808 3.00663 -210.12668 1026.78534
|
|
1530.0000 -224.21925 -211.88433 12.33491 3.01020 -210.05392 1028.40939
|
|
1535.0000 -222.58306 -211.40858 11.17448 2.92459 -211.79852 967.87941
|
|
1540.0000 -223.20693 -210.61920 12.58773 2.98656 -210.53557 1003.90507
|
|
1545.0000 -220.38158 -209.94481 10.43678 2.99307 -210.40298 1024.04864
|
|
1550.0000 -219.63390 -207.96408 11.66982 3.06688 -208.89880 1078.83961
|
|
1555.0000 -223.49710 -209.71940 13.77770 3.05046 -209.23345 1050.27981
|
|
1560.0000 -220.05687 -208.27602 11.78085 3.03823 -209.48259 1068.93246
|
|
1565.0000 -222.85067 -210.74223 12.10845 3.05029 -209.23695 1058.66841
|
|
1570.0000 -223.30550 -212.38644 10.91906 2.89661 -212.36871 948.46146
|
|
1575.0000 -220.79840 -210.00787 10.79053 2.97055 -210.86198 978.42016
|
|
1580.0000 -222.29793 -209.76030 12.53763 2.99559 -210.35157 1000.34521
|
|
1585.0000 -221.39516 -208.80158 12.59358 3.07212 -208.79206 1054.28516
|
|
1590.0000 -220.24417 -208.01820 12.22597 3.13017 -207.60892 1091.32103
|
|
1595.0000 -222.81007 -211.22465 11.58542 3.02693 -209.71293 1035.58710
|
|
1600.0000 -221.43644 -208.88025 12.55619 2.98681 -210.53051 1007.30222
|
|
1605.0000 -220.34300 -207.94538 12.39762 3.08895 -208.44904 1049.81214
|
|
1610.0000 -219.61487 -209.58929 10.02558 3.12006 -207.81495 1069.32804
|
|
1615.0000 -222.37535 -210.16831 12.20704 3.03069 -209.63636 1019.86927
|
|
1620.0000 -223.29691 -213.49256 9.80434 2.92816 -211.72582 977.66576
|
|
1625.0000 -222.06736 -209.52284 12.54451 2.92742 -211.74086 952.59968
|
|
1630.0000 -225.24395 -212.54123 12.70272 2.99169 -210.43103 978.63821
|
|
1635.0000 -221.91875 -211.37552 10.54323 2.90754 -212.14594 962.60682
|
|
1640.0000 -222.88946 -211.74186 11.14760 2.95724 -211.13317 992.02850
|
|
1645.0000 -222.79443 -212.97321 9.82122 2.86989 -212.91325 914.54965
|
|
1650.0000 -224.70675 -211.94593 12.76082 2.92322 -211.82656 958.45487
|
|
1655.0000 -223.37451 -211.83491 11.53960 2.90206 -212.25769 972.27597
|
|
1660.0000 -224.39958 -212.76305 11.63654 2.93156 -211.65646 979.60615
|
|
1665.0000 -223.27624 -211.39491 11.88132 2.85342 -213.24896 912.98598
|
|
1670.0000 -221.52577 -210.60169 10.92408 2.94728 -211.33619 968.71790
|
|
1675.0000 -222.03947 -209.77708 12.26239 2.97249 -210.82240 1007.26930
|
|
1680.0000 -222.88248 -210.53679 12.34569 2.98720 -210.52267 1020.14991
|
|
1685.0000 -221.63014 -210.57367 11.05647 2.96691 -210.93616 996.84736
|
|
1690.0000 -222.56680 -208.85816 13.70864 3.01165 -210.02426 1004.37010
|
|
1695.0000 -223.69149 -210.26345 13.42804 3.01728 -209.90959 1012.76644
|
|
1700.0000 -223.33757 -210.90672 12.43085 2.95889 -211.09961 989.93324
|
|
1705.0000 -221.56496 -207.06784 14.49712 3.10851 -208.05036 1088.21576
|
|
1710.0000 -221.52598 -209.38798 12.13800 3.10437 -208.13480 1083.18207
|
|
1715.0000 -225.45090 -214.44304 11.00786 2.93111 -211.66574 940.46933
|
|
1720.0000 -222.06341 -212.54427 9.51914 2.84237 -213.47404 911.64785
|
|
1725.0000 -222.32402 -211.35123 10.97279 2.97030 -210.86705 988.42913
|
|
1730.0000 -221.27431 -206.93562 14.33869 3.04637 -209.31673 1064.01860
|
|
1735.0000 -222.15350 -208.70013 13.45338 3.09295 -208.36745 1063.25818
|
|
1740.0000 -223.75796 -211.32147 12.43650 3.02677 -209.71620 1051.64787
|
|
1745.0000 -221.40434 -208.92095 12.48339 2.94367 -211.40966 973.64216
|
|
1750.0000 -223.30331 -212.24295 11.06036 3.00531 -210.15353 994.85028
|
|
MELTING PROCESS: loop number 8 T-loop= 1111.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1111.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.78685 1.31647 -3.32146
|
|
force_rgl> df(natom) -4.32222 -1.69202 -7.41731
|
|
1755.0000 -222.60326 -210.07194 12.53133 2.98350 -210.59796 1017.03686
|
|
1760.0000 -220.91250 -207.75265 13.15985 3.05056 -209.23144 1066.47452
|
|
1765.0000 -220.53978 -208.66629 11.87349 3.05291 -209.18350 1030.20248
|
|
1770.0000 -221.22936 -207.30492 13.92445 3.13143 -207.58333 1120.97348
|
|
1775.0000 -220.83008 -206.65720 14.17288 3.16225 -206.95524 1142.12299
|
|
1780.0000 -222.47548 -209.42250 13.05298 3.16100 -206.98064 1120.77902
|
|
1785.0000 -220.90185 -207.41086 13.49099 3.11609 -207.89586 1069.86494
|
|
1790.0000 -221.77697 -206.75926 15.01770 3.20772 -206.02843 1152.90367
|
|
1795.0000 -218.66269 -205.81369 12.84901 3.27263 -204.70572 1161.43728
|
|
1800.0000 -218.97617 -206.54937 12.42680 3.21793 -205.82037 1131.42942
|
|
1805.0000 -217.87282 -204.43861 13.43421 3.25624 -205.03962 1159.35744
|
|
1810.0000 -219.29407 -206.41176 12.88231 3.27391 -204.67968 1144.93183
|
|
1815.0000 -219.97867 -205.73040 14.24827 3.14191 -207.36962 1122.66985
|
|
1820.0000 -218.07644 -207.19991 10.87653 3.18416 -206.50862 1113.44514
|
|
1825.0000 -219.68940 -203.85671 15.83269 3.17611 -206.67276 1120.03031
|
|
1830.0000 -220.50317 -207.16697 13.33620 3.21606 -205.85865 1141.63097
|
|
1835.0000 -219.77875 -206.91757 12.86117 3.21619 -205.85587 1169.30222
|
|
1840.0000 -220.19409 -207.08672 13.10737 3.21137 -205.95407 1120.66447
|
|
1845.0000 -221.41685 -210.96159 10.45527 3.07433 -208.74701 1056.54005
|
|
1850.0000 -220.38431 -208.51359 11.87073 3.01598 -209.93604 1040.68688
|
|
1855.0000 -219.88545 -206.29938 13.58607 3.13018 -207.60877 1085.68437
|
|
1860.0000 -219.85281 -205.86779 13.98502 3.15221 -207.15976 1105.14436
|
|
1865.0000 -222.23908 -209.23641 13.00267 3.15626 -207.07724 1116.84706
|
|
1870.0000 -221.93048 -208.00505 13.92542 3.06800 -208.87601 1059.33297
|
|
1875.0000 -219.80644 -204.52561 15.28083 3.15828 -207.03603 1116.85699
|
|
1880.0000 -217.85672 -205.81645 12.04026 3.30466 -204.05290 1196.26052
|
|
1885.0000 -220.47358 -207.18831 13.28527 3.18744 -206.44191 1103.03802
|
|
1890.0000 -220.81356 -208.58589 12.22767 3.13316 -207.54798 1079.90899
|
|
1895.0000 -221.70400 -207.22805 14.47595 3.11036 -208.01263 1109.64360
|
|
1900.0000 -219.51544 -207.32500 12.19044 3.13362 -207.53854 1091.14262
|
|
1905.0000 -220.42584 -206.09219 14.33365 3.15969 -207.00732 1102.97222
|
|
1910.0000 -220.87202 -207.89467 12.97735 3.15060 -207.19260 1116.85017
|
|
1915.0000 -220.60513 -207.77467 12.83046 3.13506 -207.50921 1097.08802
|
|
1920.0000 -221.86253 -209.06893 12.79360 3.09849 -208.25465 1072.73142
|
|
1925.0000 -217.91218 -205.74710 12.16508 3.09376 -208.35100 1044.08531
|
|
1930.0000 -220.70191 -206.01348 14.68843 3.19639 -206.25945 1133.83819
|
|
1935.0000 -220.22615 -208.38123 11.84492 3.18746 -206.44143 1145.97057
|
|
1940.0000 -220.14335 -208.16170 11.98165 3.09366 -208.35291 1070.08444
|
|
1945.0000 -221.01995 -207.84225 13.17770 3.05731 -209.09378 1057.35409
|
|
1950.0000 -219.58350 -206.39610 13.18740 3.12981 -207.61629 1104.00045
|
|
1955.0000 -220.69640 -207.53374 13.16266 3.18975 -206.39481 1130.68943
|
|
1960.0000 -219.12600 -205.68970 13.43630 3.17704 -206.65369 1130.43567
|
|
1965.0000 -219.32099 -207.26063 12.06036 3.20840 -206.01459 1125.11040
|
|
1970.0000 -219.69277 -206.74580 12.94697 3.17186 -206.75939 1102.96725
|
|
1975.0000 -222.86689 -210.20314 12.66375 3.07624 -208.70794 1079.46751
|
|
1980.0000 -220.76034 -207.97938 12.78096 3.08106 -208.60971 1050.99345
|
|
1985.0000 -223.21383 -210.58004 12.63379 3.10893 -208.04181 1086.00938
|
|
1990.0000 -222.26269 -209.87019 12.39250 3.00363 -210.18777 1016.57051
|
|
1995.0000 -220.11777 -207.92116 12.19661 3.04651 -209.31394 1031.55171
|
|
2000.0000 -218.98990 -204.11595 14.87394 3.24525 -205.26369 1176.68943
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 37.4126209 [s].
|
|
main_MD> Deallocating global variables
|