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_88.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 = 88 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: 88 8800
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main_MD> Size of nv and nvoiz: 88 8800
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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 = 88
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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> 8.6107207157613566E-002 -1.9514396972777671E-002 6.1296767101529911E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30706276705205260 0.32120777025982467 0.30284911797309805 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8903553911851299E-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) -1.00278 1.27486 -0.88480
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force_rgl> df(natom) 0.34959 0.62902 2.05159
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preparo> THERMALIZATION PROCESS AT 310.83940799135354
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -222.65184755824291 3.6045286365701266 -226.25637619481304 3.9408620163224690E-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= 410.00000000000000
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main_MD> interactions number 1 at Temperature= 410.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.60216 -0.66773 -0.45253
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force_rgl> df(natom) -1.57042 -3.67170 -0.56577
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5.0000 -226.05086 -221.71948 4.33138 1.88313 -222.34353 355.73590
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10.0000 -225.65081 -220.84382 4.80698 1.94257 -221.16757 400.66210
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15.0000 -225.21112 -220.76470 4.44643 1.95403 -220.94070 413.66933
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20.0000 -226.41766 -221.75679 4.66087 1.94224 -221.17400 404.82201
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25.0000 -225.73918 -221.39513 4.34405 1.90769 -221.85755 372.36013
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30.0000 -225.80364 -221.45545 4.34819 1.91358 -221.74101 378.87489
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35.0000 -225.61945 -220.32245 5.29699 1.94128 -221.19301 402.52707
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40.0000 -225.08082 -219.97604 5.10478 2.00267 -219.97857 450.99286
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45.0000 -226.57086 -221.61998 4.95088 1.96574 -220.70912 413.96452
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50.0000 -225.13135 -220.24710 4.88425 1.92889 -221.43826 392.58408
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55.0000 -225.34067 -220.40949 4.93118 1.98531 -220.32188 432.53938
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60.0000 -226.07652 -221.02708 5.04944 1.95712 -220.87967 399.74545
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65.0000 -225.37155 -220.50449 4.86706 1.97118 -220.60143 411.92423
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70.0000 -224.97332 -220.70840 4.26492 1.98767 -220.27518 426.22624
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75.0000 -225.45612 -220.02886 5.42726 1.98759 -220.27675 419.26412
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80.0000 -226.19927 -221.62185 4.57742 1.95422 -220.93695 398.44220
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85.0000 -226.52092 -221.66094 4.85998 1.91881 -221.63761 395.68579
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90.0000 -225.56927 -221.37853 4.19074 1.91746 -221.66424 395.42406
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95.0000 -225.74501 -221.10137 4.64364 1.94975 -221.02552 411.95267
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100.0000 -225.83732 -221.39290 4.44442 1.95071 -221.00642 415.66828
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105.0000 -225.67934 -221.67817 4.00117 1.93916 -221.23504 398.68149
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110.0000 -226.43689 -222.35625 4.08064 1.89716 -222.06600 368.85329
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115.0000 -225.54423 -220.70474 4.83949 1.92325 -221.54966 393.73332
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120.0000 -225.85512 -220.61122 5.24389 1.96661 -220.69190 426.74374
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125.0000 -225.66466 -220.95130 4.71336 1.94583 -221.10302 405.26625
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130.0000 -225.39519 -220.86152 4.53367 1.96256 -220.77198 425.40036
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135.0000 -225.64239 -221.01381 4.62858 1.95214 -220.97809 416.99801
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140.0000 -226.01993 -221.38083 4.63910 1.95581 -220.90552 422.89895
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145.0000 -225.06299 -220.64863 4.41436 1.92930 -221.43003 395.61209
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150.0000 -226.47405 -221.49118 4.98287 1.93757 -221.26638 406.25527
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155.0000 -225.80042 -221.83404 3.96637 1.92465 -221.52204 378.01338
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160.0000 -225.16929 -220.48911 4.68019 1.93342 -221.34858 390.75389
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165.0000 -224.88788 -220.26234 4.62553 1.97464 -220.53305 423.25941
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170.0000 -226.50835 -221.58443 4.92391 1.92711 -221.47334 387.25367
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175.0000 -226.04834 -220.97892 5.06941 1.93325 -221.35193 401.32242
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180.0000 -226.20515 -222.13325 4.07191 1.94389 -221.14133 408.81941
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185.0000 -226.73847 -222.38547 4.35300 1.89769 -222.05540 371.27821
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190.0000 -225.69751 -221.38271 4.31480 1.90451 -221.92050 377.43242
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195.0000 -225.82762 -220.96498 4.86264 1.94355 -221.14814 408.27465
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200.0000 -225.55877 -220.13915 5.41962 1.96419 -220.73974 425.88096
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205.0000 -225.78435 -219.92140 5.86295 1.98976 -220.23386 443.36217
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210.0000 -225.27611 -220.50581 4.77030 1.98183 -220.39077 436.85772
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215.0000 -225.61941 -221.26606 4.35335 1.96678 -220.68859 425.04794
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220.0000 -226.10916 -221.28959 4.81957 1.93392 -221.33866 397.96694
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225.0000 -225.62616 -221.17466 4.45150 1.93938 -221.23054 403.74717
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230.0000 -225.64966 -221.30041 4.34925 1.93084 -221.39950 394.09741
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235.0000 -225.58292 -219.95519 5.62773 1.97199 -220.58540 430.87751
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240.0000 -225.66131 -220.21681 5.44450 2.00436 -219.94504 456.77614
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245.0000 -225.24209 -220.61673 4.62535 1.98505 -220.32712 427.07034
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250.0000 -226.00842 -220.72374 5.28468 1.96647 -220.69466 416.95899
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MELTING PROCESS: loop number 2 T-loop= 510.00000000000000
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main_MD> interactions number 2 at Temperature= 510.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.29309 -1.09122 -0.00457
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force_rgl> df(natom) -0.14852 0.08092 0.08937
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255.0000 -223.34551 -218.00732 5.33819 2.01525 -219.72953 458.84054
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260.0000 -223.75405 -217.51613 6.23793 2.10613 -217.93168 532.66224
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265.0000 -224.27009 -217.16313 7.10696 2.14253 -217.21149 542.21293
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270.0000 -222.15146 -216.29380 5.85766 2.16954 -216.67701 574.80579
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275.0000 -223.80048 -218.23167 5.56881 2.12949 -217.46947 544.96052
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280.0000 -224.54952 -219.04602 5.50350 2.10296 -217.99430 515.04215
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285.0000 -224.75023 -218.43177 6.31846 2.08645 -218.32099 510.46429
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290.0000 -224.31461 -218.72237 5.59224 2.04911 -219.05978 482.59321
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295.0000 -224.06027 -218.83865 5.22162 2.07109 -218.62482 488.95521
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300.0000 -223.76679 -217.06400 6.70278 2.12140 -217.62944 527.59015
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305.0000 -223.04155 -217.47456 5.56699 2.15180 -217.02802 556.63335
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310.0000 -221.31066 -215.81418 5.49648 2.18633 -216.34488 542.78504
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315.0000 -222.05828 -216.05536 6.00292 2.20159 -216.04294 549.56280
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320.0000 -222.15741 -216.79677 5.36065 2.17199 -216.62853 514.23703
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325.0000 -222.01907 -216.10429 5.91478 2.18019 -216.46631 535.84852
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330.0000 -223.08100 -216.93430 6.14669 2.18073 -216.45561 524.31109
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335.0000 -222.38409 -216.34268 6.04141 2.16287 -216.80904 515.38188
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340.0000 -222.54670 -216.60865 5.93804 2.18991 -216.27400 514.21472
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345.0000 -222.76559 -216.87273 5.89287 2.17246 -216.61931 501.88952
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350.0000 -222.22629 -216.42920 5.79709 2.18711 -216.32947 514.90842
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355.0000 -221.26442 -214.79443 6.46999 2.21152 -215.84642 541.06827
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360.0000 -222.94289 -216.18810 6.75478 2.21836 -215.71123 571.95673
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365.0000 -223.08134 -216.69380 6.38754 2.16389 -216.78894 535.15591
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370.0000 -222.44527 -216.87314 5.57213 2.14157 -217.23034 510.39353
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375.0000 -222.46885 -215.88537 6.58348 2.18893 -216.29353 553.82804
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380.0000 -223.71857 -217.81650 5.90207 2.16160 -216.83424 533.32863
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385.0000 -222.47518 -217.00815 5.46703 2.13138 -217.43194 501.46444
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390.0000 -223.49618 -217.62849 5.86770 2.10622 -217.92979 495.78257
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395.0000 -223.90327 -217.99527 5.90800 2.10859 -217.88288 502.71392
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400.0000 -223.98865 -218.49469 5.49396 2.08717 -218.30677 485.82031
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405.0000 -224.07890 -218.17534 5.90355 2.08623 -218.32530 490.45883
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410.0000 -223.68450 -217.81054 5.87396 2.10045 -218.04386 513.46592
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415.0000 -224.24623 -218.22949 6.01675 2.09561 -218.13970 503.03833
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420.0000 -223.73390 -219.07941 4.65449 2.08533 -218.34305 506.77448
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425.0000 -224.99949 -218.78428 6.21521 2.04485 -219.14395 472.45885
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430.0000 -224.65101 -220.36302 4.28800 2.03883 -219.26303 474.12285
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435.0000 -224.70441 -219.31023 5.39419 2.02609 -219.51521 456.94481
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440.0000 -224.17281 -218.77819 5.39462 2.05293 -218.98408 484.11422
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445.0000 -223.68139 -218.53785 5.14354 2.05802 -218.88342 477.51616
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450.0000 -222.92322 -217.29767 5.62555 2.14288 -217.20459 538.28231
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455.0000 -221.92126 -216.74518 5.17608 2.14943 -217.07487 538.74887
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460.0000 -223.05691 -216.51589 6.54101 2.17742 -216.52109 553.19222
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465.0000 -223.08234 -216.94028 6.14205 2.16572 -216.75266 563.07478
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470.0000 -223.28937 -217.65349 5.63587 2.14085 -217.24466 530.75758
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475.0000 -224.18548 -217.62067 6.56481 2.09612 -218.12953 495.82128
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480.0000 -223.22942 -218.47425 4.75517 2.09360 -218.17951 499.23651
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485.0000 -223.74454 -218.27620 5.46834 2.06663 -218.71299 483.14838
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490.0000 -223.21345 -217.47883 5.73462 2.07690 -218.50993 490.80975
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495.0000 -224.40204 -218.52740 5.87465 2.10376 -217.97841 510.71591
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500.0000 -223.60962 -217.93904 5.67058 2.07874 -218.47355 476.93001
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MELTING PROCESS: loop number 3 T-loop= 610.00000000000000
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main_MD> interactions number 3 at Temperature= 610.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.55627 -0.49644 -2.84529
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force_rgl> df(natom) -1.63626 1.28023 1.54556
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505.0000 -224.11451 -217.44093 6.67357 2.13575 -217.34551 527.18304
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510.0000 -222.39866 -215.90451 6.49415 2.16503 -216.76630 554.21879
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515.0000 -221.29243 -215.22307 6.06935 2.21824 -215.71348 573.28835
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520.0000 -221.24012 -213.66186 7.57827 2.27129 -214.66405 588.15299
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525.0000 -220.47827 -212.82203 7.65624 2.35730 -212.96226 634.51890
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530.0000 -221.61755 -214.42366 7.19389 2.30064 -214.08329 634.47338
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535.0000 -221.93665 -215.80969 6.12696 2.22153 -215.64852 588.11986
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540.0000 -221.43520 -213.64879 7.78641 2.26054 -214.87662 630.95238
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545.0000 -222.70579 -216.43247 6.27331 2.22649 -215.55042 607.85292
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550.0000 -222.05682 -214.53822 7.51861 2.23575 -215.36707 579.75571
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555.0000 -221.29941 -214.18041 7.11900 2.28718 -214.34958 603.79676
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560.0000 -222.99772 -216.72570 6.27202 2.24525 -215.17925 585.78996
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565.0000 -222.66484 -215.61829 7.04656 2.17855 -216.49878 524.79999
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570.0000 -221.36196 -214.75554 6.60642 2.20061 -216.06246 538.28867
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575.0000 -220.67519 -214.02017 6.65502 2.25691 -214.94842 578.52881
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580.0000 -219.99049 -213.40700 6.58349 2.33685 -213.36688 608.20302
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585.0000 -220.88874 -213.81011 7.07863 2.30871 -213.92375 602.61946
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590.0000 -219.81674 -212.86151 6.95523 2.32449 -213.61138 627.85045
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595.0000 -220.68066 -214.08607 6.59459 2.31402 -213.81859 612.91915
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600.0000 -220.85415 -214.26293 6.59123 2.28379 -214.41662 573.92939
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605.0000 -221.63602 -215.02838 6.60763 2.25068 -215.07174 567.01561
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610.0000 -222.54817 -216.05374 6.49443 2.20642 -215.94739 569.58564
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615.0000 -221.91484 -215.22562 6.68922 2.21391 -215.79919 574.77286
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620.0000 -222.03861 -215.37561 6.66300 2.22406 -215.59835 564.82863
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625.0000 -221.08280 -215.10032 5.98248 2.23615 -215.35926 567.70624
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630.0000 -220.71048 -213.19459 7.51588 2.29557 -214.18370 598.74013
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635.0000 -221.53190 -213.52945 8.00245 2.34833 -213.13989 662.93594
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640.0000 -221.34045 -215.24852 6.09193 2.27556 -214.57950 614.26878
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645.0000 -220.87506 -213.78026 7.09481 2.28451 -214.40253 601.86436
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650.0000 -221.86332 -215.22239 6.64093 2.32435 -213.61419 638.88019
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655.0000 -221.55657 -214.72098 6.83559 2.24635 -215.15751 560.00358
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660.0000 -219.82908 -212.22386 7.60522 2.30890 -213.91993 629.46273
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665.0000 -219.28051 -211.69190 7.58861 2.43478 -211.42945 701.01202
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670.0000 -219.18826 -212.16227 7.02600 2.41075 -211.90495 647.05256
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675.0000 -221.92182 -216.27734 5.64448 2.30454 -214.00613 599.63608
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680.0000 -221.47705 -215.89940 5.57765 2.20183 -216.03831 545.70629
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685.0000 -221.95981 -214.38721 7.57260 2.24594 -215.16563 552.75686
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690.0000 -219.90416 -213.13440 6.76976 2.29117 -214.27069 600.04695
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695.0000 -220.64551 -213.43369 7.21182 2.33181 -213.46675 629.07928
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700.0000 -219.92638 -212.76872 7.15766 2.34143 -213.27635 617.16703
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705.0000 -221.06383 -214.17458 6.88925 2.29182 -214.25782 569.76664
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710.0000 -221.64639 -214.74092 6.90548 2.31601 -213.77922 614.61614
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715.0000 -221.03614 -214.09149 6.94465 2.29053 -214.28336 604.88689
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720.0000 -221.52293 -215.03895 6.48398 2.25671 -214.95250 577.95455
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725.0000 -219.85388 -213.54999 6.30389 2.29838 -214.12798 625.15247
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730.0000 -220.87986 -213.68250 7.19736 2.31623 -213.77490 634.72889
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735.0000 -219.17491 -212.01636 7.15855 2.37021 -212.70691 667.80852
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740.0000 -220.52597 -212.78436 7.74162 2.37113 -212.68866 646.97756
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745.0000 -220.43473 -212.62219 7.81254 2.36002 -212.90847 665.46241
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750.0000 -219.89375 -212.14774 7.74601 2.40023 -212.11300 660.73467
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MELTING PROCESS: loop number 4 T-loop= 710.00000000000000
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main_MD> interactions number 4 at Temperature= 710.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.51711 0.90890 2.12071
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force_rgl> df(natom) -1.13875 1.25050 1.88055
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755.0000 -219.37664 -213.72516 5.65148 2.38022 -212.50896 662.93956
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760.0000 -219.48323 -210.21415 9.26908 2.43614 -211.40261 678.01667
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765.0000 -218.64277 -210.14814 8.49464 2.49373 -210.26312 731.97164
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770.0000 -219.74085 -211.90953 7.83131 2.46106 -210.90954 709.56358
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775.0000 -219.35463 -211.12830 8.22633 2.44002 -211.32570 685.26084
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780.0000 -219.37032 -211.81373 7.55659 2.44986 -211.13113 672.73068
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785.0000 -218.39841 -211.36424 7.03416 2.42944 -211.53519 694.63742
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790.0000 -218.45928 -210.36872 8.09056 2.48501 -210.43565 708.76349
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795.0000 -217.97151 -209.45477 8.51674 2.49365 -210.26476 710.22810
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800.0000 -218.12500 -209.28484 8.84017 2.52381 -209.66805 748.02005
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805.0000 -219.06480 -210.63642 8.42838 2.47929 -210.54880 719.28607
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810.0000 -218.04284 -210.08659 7.95625 2.48986 -210.33967 720.20527
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815.0000 -218.62495 -209.72732 8.89763 2.52822 -209.58090 742.53751
|
|
820.0000 -218.32553 -209.89458 8.43094 2.49699 -210.19868 725.11516
|
|
825.0000 -217.35567 -208.93514 8.42053 2.54698 -209.20957 746.07872
|
|
830.0000 -217.73312 -208.26346 9.46966 2.56664 -208.82060 761.14645
|
|
835.0000 -218.51436 -209.27888 9.23548 2.59368 -208.28581 804.40376
|
|
840.0000 -217.56667 -209.65644 7.91024 2.51209 -209.89991 727.04691
|
|
845.0000 -218.29509 -207.75047 10.54462 2.58095 -208.53757 768.60739
|
|
850.0000 -216.66441 -208.10306 8.56136 2.59590 -208.24188 783.40740
|
|
855.0000 -217.03356 -209.10575 7.92780 2.54941 -209.16167 712.80820
|
|
860.0000 -216.03620 -207.64494 8.39126 2.58918 -208.37482 749.01646
|
|
865.0000 -218.57581 -210.41850 8.15731 2.60367 -208.08817 775.96605
|
|
870.0000 -218.95254 -210.34126 8.61128 2.52286 -209.68695 735.15369
|
|
875.0000 -218.40057 -211.29525 7.10532 2.47049 -210.72303 706.36142
|
|
880.0000 -219.03002 -212.41101 6.61901 2.40910 -211.93758 664.84362
|
|
885.0000 -219.03620 -212.11435 6.92185 2.36683 -212.77387 634.33197
|
|
890.0000 -217.81305 -209.83757 7.97548 2.43138 -211.49665 679.34939
|
|
895.0000 -219.84920 -212.50260 7.34660 2.46832 -210.76583 709.30051
|
|
900.0000 -220.28764 -212.76043 7.52721 2.35924 -212.92398 636.97578
|
|
905.0000 -218.92811 -211.24405 7.68406 2.40255 -212.06717 683.07410
|
|
910.0000 -218.63109 -210.40268 8.22841 2.46340 -210.86331 712.03491
|
|
915.0000 -218.69417 -210.30448 8.38969 2.51638 -209.81504 741.98308
|
|
920.0000 -216.17120 -208.10106 8.07013 2.52058 -209.73205 708.53536
|
|
925.0000 -216.79253 -208.45066 8.34187 2.60102 -208.14045 796.69230
|
|
930.0000 -218.14487 -209.44209 8.70278 2.55759 -208.99976 775.97593
|
|
935.0000 -220.85369 -212.27274 8.58094 2.45587 -211.01221 705.70727
|
|
940.0000 -217.48785 -209.85108 7.63678 2.43665 -211.39238 680.35161
|
|
945.0000 -218.75301 -208.51489 10.23813 2.54887 -209.17217 756.35384
|
|
950.0000 -217.31366 -210.22550 7.08816 2.49613 -210.21574 718.61751
|
|
955.0000 -218.10689 -210.63430 7.47258 2.47712 -210.59169 662.93359
|
|
960.0000 -220.15457 -212.64598 7.50859 2.44951 -211.13809 701.45303
|
|
965.0000 -220.87576 -213.62186 7.25390 2.37953 -212.52263 649.52025
|
|
970.0000 -220.56044 -213.46213 7.09831 2.30791 -213.93957 596.75859
|
|
975.0000 -219.20275 -211.35342 7.84933 2.38259 -212.46194 654.79423
|
|
980.0000 -216.77390 -209.06637 7.70753 2.46264 -210.87820 721.17094
|
|
985.0000 -218.31278 -209.93451 8.37827 2.55359 -209.07886 759.10264
|
|
990.0000 -217.47667 -209.35352 8.12316 2.53838 -209.37977 715.12790
|
|
995.0000 -217.85774 -210.30109 7.55666 2.47717 -210.59073 694.15793
|
|
1000.0000 -217.75230 -208.49229 9.26001 2.57188 -208.71703 758.94040
|
|
MELTING PROCESS: loop number 5 T-loop= 810.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 810.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.44418 2.68648 1.01832
|
|
force_rgl> df(natom) -2.69888 0.24590 -1.20606
|
|
1005.0000 -214.93912 -206.01298 8.92613 2.64167 -207.33619 805.89894
|
|
1010.0000 -214.65502 -206.12352 8.53150 2.69154 -206.34964 859.34761
|
|
1015.0000 -217.61504 -206.95589 10.65915 2.73447 -205.50037 859.67558
|
|
1020.0000 -216.59648 -205.94300 10.65348 2.65188 -207.13437 834.01998
|
|
1025.0000 -215.28416 -205.65816 9.62600 2.74288 -205.33386 862.22882
|
|
1030.0000 -216.39367 -207.44815 8.94552 2.69075 -206.36519 835.31856
|
|
1035.0000 -216.92502 -207.48843 9.43660 2.65978 -206.97791 813.88643
|
|
1040.0000 -218.26308 -209.98001 8.28307 2.57190 -208.71664 787.08080
|
|
1045.0000 -218.02132 -208.23070 9.79062 2.59008 -208.35695 780.43073
|
|
1050.0000 -218.55284 -209.57435 8.97849 2.57262 -208.70239 786.63154
|
|
1055.0000 -216.19181 -208.38408 7.80773 2.62410 -207.68394 801.51698
|
|
1060.0000 -215.68563 -208.04920 7.63643 2.61440 -207.87588 784.80025
|
|
1065.0000 -215.07558 -206.70874 8.36684 2.67881 -206.60147 838.82451
|
|
1070.0000 -216.40276 -206.07732 10.32544 2.69819 -206.21802 817.20925
|
|
1075.0000 -215.13596 -205.73958 9.39639 2.70070 -206.16835 839.16600
|
|
1080.0000 -217.29527 -208.01853 9.27673 2.70401 -206.10286 841.03323
|
|
1085.0000 -217.20388 -207.84227 9.36161 2.58842 -208.38972 787.09010
|
|
1090.0000 -216.30547 -207.42361 8.88186 2.65895 -206.99436 827.21120
|
|
1095.0000 -216.42576 -207.92381 8.50194 2.64293 -207.31133 792.54465
|
|
1100.0000 -217.66095 -208.00838 9.65257 2.61269 -207.90973 785.41411
|
|
1105.0000 -217.45612 -207.30480 10.15132 2.63292 -207.50941 807.17224
|
|
1110.0000 -218.12503 -208.18774 9.93729 2.63579 -207.45256 819.67948
|
|
1115.0000 -217.52907 -208.87471 8.65436 2.55738 -209.00396 770.47807
|
|
1120.0000 -217.29147 -207.88067 9.41080 2.55492 -209.05256 747.92863
|
|
1125.0000 -217.56754 -208.03132 9.53622 2.59465 -208.26663 779.53565
|
|
1130.0000 -214.36019 -204.92711 9.43308 2.69273 -206.32613 838.68426
|
|
1135.0000 -217.00209 -207.22865 9.77344 2.76085 -204.97838 878.90976
|
|
1140.0000 -214.34476 -204.99604 9.34871 2.66425 -206.88963 821.41231
|
|
1145.0000 -215.94170 -205.22290 10.71880 2.76921 -204.81290 893.42987
|
|
1150.0000 -215.62400 -206.91722 8.70679 2.71060 -205.97260 846.97338
|
|
1155.0000 -215.81810 -207.43173 8.38637 2.63844 -207.40025 807.15374
|
|
1160.0000 -215.91730 -206.55547 9.36183 2.65213 -207.12932 824.15604
|
|
1165.0000 -215.78229 -205.88213 9.90016 2.69238 -206.33304 813.02258
|
|
1170.0000 -215.53359 -205.12703 10.40656 2.79305 -204.34131 875.79595
|
|
1175.0000 -217.19974 -208.42331 8.77643 2.69230 -206.33466 834.89548
|
|
1180.0000 -216.52589 -206.30416 10.22173 2.62389 -207.68804 804.71143
|
|
1185.0000 -214.27684 -206.26788 8.00896 2.68763 -206.42706 808.52523
|
|
1190.0000 -215.95512 -207.73358 8.22154 2.63898 -207.38959 814.27705
|
|
1195.0000 -216.80680 -207.24314 9.56366 2.67509 -206.67517 818.07000
|
|
1200.0000 -215.37820 -206.94646 8.43175 2.62555 -207.65530 795.09662
|
|
1205.0000 -215.75627 -207.55415 8.20212 2.66242 -206.92575 816.24317
|
|
1210.0000 -217.08773 -208.00848 9.07925 2.66173 -206.93944 813.60694
|
|
1215.0000 -217.14761 -207.67468 9.47293 2.63282 -207.51140 815.52802
|
|
1220.0000 -215.32821 -205.76718 9.56103 2.66566 -206.86164 826.82991
|
|
1225.0000 -215.56817 -205.83888 9.72929 2.66118 -206.95033 805.79794
|
|
1230.0000 -216.22270 -206.46419 9.75851 2.67949 -206.58806 823.67990
|
|
1235.0000 -214.79694 -206.45037 8.34657 2.71001 -205.98423 847.18818
|
|
1240.0000 -216.55161 -207.16895 9.38267 2.65169 -207.13806 810.77567
|
|
1245.0000 -215.94125 -208.66930 7.27195 2.55922 -208.96758 746.15085
|
|
1250.0000 -216.49279 -209.02303 7.46976 2.58915 -208.37529 758.55839
|
|
MELTING PROCESS: loop number 6 T-loop= 910.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 910.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.07535 1.19748 -0.68509
|
|
force_rgl> df(natom) 0.36197 -0.20644 -2.71850
|
|
1255.0000 -216.72183 -207.60795 9.11388 2.65526 -207.06746 835.30861
|
|
1260.0000 -214.62551 -206.50371 8.12180 2.67575 -206.66205 832.08930
|
|
1265.0000 -214.85480 -205.21680 9.63800 2.75145 -205.16441 882.27663
|
|
1270.0000 -213.58159 -204.49820 9.08339 2.74699 -205.25260 876.10592
|
|
1275.0000 -212.65692 -202.80917 9.84774 2.81721 -203.86325 929.11832
|
|
1280.0000 -214.93647 -204.16792 10.76855 2.83410 -203.52912 902.16998
|
|
1285.0000 -213.29599 -204.29134 9.00465 2.80106 -204.18285 876.78445
|
|
1290.0000 -212.84097 -203.35794 9.48303 2.80217 -204.16087 884.58174
|
|
1295.0000 -215.10750 -205.09341 10.01409 2.76610 -204.87447 870.96653
|
|
1300.0000 -215.74188 -205.46250 10.27938 2.73136 -205.56184 863.56831
|
|
1305.0000 -215.04847 -203.76187 11.28660 2.77840 -204.63117 893.37301
|
|
1310.0000 -213.11158 -203.95738 9.15420 2.83795 -203.45298 925.79563
|
|
1315.0000 -215.18059 -204.09301 11.08758 2.81874 -203.83297 905.42818
|
|
1320.0000 -213.32852 -203.79842 9.53010 2.85770 -203.06231 960.08466
|
|
1325.0000 -215.53557 -204.62396 10.91161 2.78265 -204.54699 888.90073
|
|
1330.0000 -214.12253 -204.04320 10.07933 2.76516 -204.89307 871.60193
|
|
1335.0000 -214.78940 -203.75908 11.03032 2.85150 -203.18492 951.58438
|
|
1340.0000 -211.07338 -200.35492 10.71846 2.92082 -201.81357 955.23400
|
|
1345.0000 -212.44400 -202.90994 9.53406 2.92878 -201.65600 970.80692
|
|
1350.0000 -212.32443 -201.21226 11.11216 2.89008 -202.42156 963.05218
|
|
1355.0000 -212.38515 -199.88891 12.49624 2.98316 -200.58016 1013.42302
|
|
1360.0000 -213.56199 -202.57276 10.98923 2.93708 -201.49187 981.91305
|
|
1365.0000 -214.52952 -203.68608 10.84344 2.85065 -203.20172 920.09702
|
|
1370.0000 -213.70286 -203.85406 9.84879 2.78894 -204.42262 902.74120
|
|
1375.0000 -213.45554 -203.07389 10.38165 2.88480 -202.52615 958.72699
|
|
1380.0000 -216.19664 -205.66821 10.52844 2.80928 -204.02016 916.44554
|
|
1385.0000 -216.23509 -206.18140 10.05368 2.74034 -205.38421 863.53124
|
|
1390.0000 -214.46355 -204.83655 9.62700 2.75942 -205.00671 858.99197
|
|
1395.0000 -214.37692 -203.35490 11.02202 2.80828 -204.04008 903.15490
|
|
1400.0000 -215.04289 -204.88881 10.15408 2.81786 -203.85053 894.22734
|
|
1405.0000 -214.43073 -204.17907 10.25166 2.81074 -203.99127 932.75205
|
|
1410.0000 -214.16779 -203.40751 10.76028 2.86018 -203.01312 929.30647
|
|
1415.0000 -215.93510 -203.69149 12.24361 2.83211 -203.56861 925.48993
|
|
1420.0000 -213.77845 -203.35952 10.41893 2.83945 -203.42336 963.85211
|
|
1425.0000 -212.91801 -203.68075 9.23726 2.83653 -203.48116 926.14512
|
|
1430.0000 -213.58520 -203.41251 10.17269 2.81519 -203.90322 891.65229
|
|
1435.0000 -215.42814 -205.41577 10.01237 2.77397 -204.71886 903.27932
|
|
1440.0000 -215.41706 -204.55255 10.86452 2.74144 -205.36242 875.63853
|
|
1445.0000 -214.12092 -204.49665 9.62427 2.80562 -204.09265 917.62641
|
|
1450.0000 -213.18030 -204.29351 8.88679 2.78830 -204.43536 900.90453
|
|
1455.0000 -214.57112 -205.14206 9.42906 2.74632 -205.26579 882.28378
|
|
1460.0000 -215.42554 -204.86607 10.55946 2.75831 -205.02863 877.95130
|
|
1465.0000 -213.94564 -203.76288 10.18277 2.80134 -204.17730 897.59125
|
|
1470.0000 -214.20273 -202.19750 12.00523 2.87213 -202.77672 968.36313
|
|
1475.0000 -215.04037 -204.96874 10.07163 2.78062 -204.58724 903.55705
|
|
1480.0000 -213.14733 -202.15030 10.99703 2.81604 -203.88655 934.16168
|
|
1485.0000 -211.97644 -201.83842 10.13801 2.90891 -202.04907 988.50598
|
|
1490.0000 -213.43929 -204.22481 9.21448 2.82524 -203.70439 904.37290
|
|
1495.0000 -214.71536 -204.35934 10.35602 2.78922 -204.41708 905.97876
|
|
1500.0000 -216.19647 -206.62437 9.57210 2.75416 -205.11075 875.29605
|
|
MELTING PROCESS: loop number 7 T-loop= 1010.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1010.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.60761 -2.47155 -1.89266
|
|
force_rgl> df(natom) -0.37260 -3.35358 -1.07270
|
|
1505.0000 -213.89746 -201.52412 12.37334 2.77504 -204.69769 904.24328
|
|
1510.0000 -215.00879 -201.91512 13.09367 2.87432 -202.73346 980.59174
|
|
1515.0000 -211.88698 -200.13654 11.75044 2.98800 -200.48431 1019.07541
|
|
1520.0000 -210.25604 -197.20382 13.05223 3.07332 -198.79630 1056.04263
|
|
1525.0000 -211.38131 -198.89259 12.48872 3.06321 -198.99638 1051.45340
|
|
1530.0000 -211.63631 -200.67220 10.96411 2.96820 -200.87604 1023.45759
|
|
1535.0000 -213.32864 -200.55257 12.77607 2.91885 -201.85236 953.31033
|
|
1540.0000 -212.06542 -201.50913 10.55629 2.94173 -201.39982 987.97311
|
|
1545.0000 -211.44564 -198.43384 13.01180 2.96989 -200.84260 1012.95529
|
|
1550.0000 -212.15930 -201.56595 10.59336 2.99733 -200.29977 1032.05317
|
|
1555.0000 -211.29385 -201.57689 9.71697 2.97939 -200.65464 1009.50346
|
|
1560.0000 -213.04047 -202.77497 10.26550 2.86053 -203.00635 942.88894
|
|
1565.0000 -211.85319 -200.87990 10.97329 2.91228 -201.98246 947.93395
|
|
1570.0000 -211.56259 -200.61354 10.94905 2.93459 -201.54108 1000.30251
|
|
1575.0000 -212.80136 -201.56087 11.24049 2.92558 -201.71921 995.07665
|
|
1580.0000 -212.95227 -201.17430 11.77797 2.94161 -201.40219 987.80980
|
|
1585.0000 -212.19241 -200.61695 11.57546 2.97450 -200.75145 1007.25243
|
|
1590.0000 -211.63333 -198.98913 12.64420 3.02221 -199.80757 1019.71649
|
|
1595.0000 -210.74641 -198.63035 12.11606 3.07781 -198.70746 1059.87698
|
|
1600.0000 -210.47845 -198.63947 11.83898 3.09221 -198.42265 1118.10911
|
|
1605.0000 -213.10382 -202.48905 10.61477 3.00225 -200.20237 1035.40197
|
|
1610.0000 -212.67451 -200.39897 12.27554 3.00458 -200.15625 1047.90283
|
|
1615.0000 -213.01110 -200.61622 12.39489 2.98339 -200.57553 1029.48894
|
|
1620.0000 -212.72878 -200.90125 11.82753 2.95050 -201.22634 1025.08497
|
|
1625.0000 -213.58994 -201.54068 12.04925 2.95148 -201.20696 1037.50978
|
|
1630.0000 -212.67049 -200.12388 12.54661 3.01921 -199.86687 1031.18134
|
|
1635.0000 -212.52817 -199.49412 13.03405 2.98485 -200.54665 1030.89493
|
|
1640.0000 -209.99577 -197.27187 12.72390 3.14815 -197.31597 1108.94169
|
|
1645.0000 -212.78056 -201.15067 11.62990 3.06115 -199.03716 1061.11686
|
|
1650.0000 -212.04283 -199.64163 12.40120 2.97075 -200.82571 1041.79392
|
|
1655.0000 -212.50194 -200.17769 12.32425 3.03877 -199.47992 1089.38813
|
|
1660.0000 -211.48959 -199.86362 11.62596 3.03667 -199.52146 1047.01688
|
|
1665.0000 -209.30396 -198.02252 11.28144 3.04309 -199.39435 1053.95095
|
|
1670.0000 -212.35892 -198.75398 13.60494 3.12538 -197.76631 1067.53016
|
|
1675.0000 -210.24481 -200.03632 10.20849 2.98557 -200.53251 1026.06851
|
|
1680.0000 -209.89047 -198.84793 11.04254 3.10933 -198.08392 1079.70702
|
|
1685.0000 -210.90504 -197.68516 13.21988 3.09460 -198.37531 1125.59842
|
|
1690.0000 -214.46649 -202.95726 11.50923 3.02127 -199.82618 1024.23868
|
|
1695.0000 -212.48353 -200.16732 12.31621 2.98304 -200.58249 1005.03432
|
|
1700.0000 -212.93663 -202.26904 10.66758 2.96970 -200.84639 982.23390
|
|
1705.0000 -212.80223 -202.05343 10.74880 2.92498 -201.73126 978.02092
|
|
1710.0000 -212.91600 -200.08313 12.83287 2.94419 -201.35114 978.99454
|
|
1715.0000 -210.47856 -198.06433 12.41423 3.04766 -199.30407 1069.34509
|
|
1720.0000 -211.71999 -198.91759 12.80240 3.05754 -199.10850 1031.56593
|
|
1725.0000 -212.17701 -201.99136 10.18565 2.97497 -200.74217 991.07231
|
|
1730.0000 -212.98482 -200.44643 12.53839 2.93267 -201.57895 973.93356
|
|
1735.0000 -211.03703 -198.95062 12.08641 3.07457 -198.77159 1082.63132
|
|
1740.0000 -211.18529 -199.34037 11.84492 3.02500 -199.75236 1057.81055
|
|
1745.0000 -212.90072 -202.09208 10.80864 2.97874 -200.66762 1013.84727
|
|
1750.0000 -211.70483 -201.36093 10.34389 2.95260 -201.18481 989.56371
|
|
MELTING PROCESS: loop number 8 T-loop= 1110.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1110.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.45113 1.82477 1.93317
|
|
force_rgl> df(natom) 0.00704 -0.63252 2.51396
|
|
1755.0000 -210.64701 -196.92209 13.72492 3.07180 -198.82648 1036.49173
|
|
1760.0000 -210.63270 -197.52203 13.11067 3.14914 -197.29636 1144.67356
|
|
1765.0000 -209.93094 -197.30794 12.62300 3.16181 -197.04570 1149.21903
|
|
1770.0000 -209.54121 -197.56560 11.97561 3.07128 -198.83681 1045.62380
|
|
1775.0000 -212.07997 -198.30174 13.77823 3.10917 -198.08708 1118.47470
|
|
1780.0000 -209.89869 -196.45180 13.44689 3.15342 -197.21163 1088.66437
|
|
1785.0000 -209.60769 -194.50500 15.10269 3.15812 -197.11870 1116.05666
|
|
1790.0000 -209.56678 -195.98244 13.58434 3.25481 -195.20561 1206.67393
|
|
1795.0000 -207.72032 -195.64772 12.07261 3.21806 -195.93273 1181.14964
|
|
1800.0000 -212.49928 -199.88941 12.60987 3.11796 -197.91312 1083.90907
|
|
1805.0000 -211.15916 -199.66022 11.49894 3.05811 -199.09732 1055.99925
|
|
1810.0000 -210.50667 -200.01298 10.49369 3.07124 -198.83748 1085.65972
|
|
1815.0000 -209.68257 -196.38759 13.29498 3.15829 -197.11537 1149.71478
|
|
1820.0000 -212.02231 -200.03337 11.98894 3.10619 -198.14602 1108.99187
|
|
1825.0000 -212.90404 -200.29247 12.61157 2.97225 -200.79591 1029.72123
|
|
1830.0000 -209.47645 -196.69816 12.77829 3.05625 -199.13404 1095.90875
|
|
1835.0000 -209.66856 -196.02043 13.64813 3.20282 -196.23425 1167.95295
|
|
1840.0000 -210.93964 -196.37967 14.55997 3.19797 -196.33026 1149.27699
|
|
1845.0000 -210.47028 -197.11358 13.35670 3.18581 -196.57089 1187.08211
|
|
1850.0000 -209.61179 -197.08734 12.52445 3.11072 -198.05639 1126.39096
|
|
1855.0000 -210.11035 -194.83797 15.27239 3.19557 -196.37773 1155.79764
|
|
1860.0000 -208.97742 -195.05340 13.92402 3.17968 -196.69206 1139.28133
|
|
1865.0000 -210.11082 -196.23795 13.87287 3.20600 -196.17147 1162.12183
|
|
1870.0000 -208.93047 -194.70938 14.22109 3.21908 -195.91254 1146.57928
|
|
1875.0000 -210.28909 -196.87603 13.41306 3.16527 -196.97711 1110.77436
|
|
1880.0000 -210.07403 -196.61713 13.45690 3.14125 -197.45236 1117.62634
|
|
1885.0000 -209.86728 -196.99623 12.87105 3.14490 -197.38013 1109.29674
|
|
1890.0000 -208.56385 -193.19825 15.36560 3.22846 -195.72696 1169.47758
|
|
1895.0000 -209.59057 -195.29162 14.29895 3.25858 -195.13103 1201.70046
|
|
1900.0000 -211.05611 -199.16184 11.89427 3.11447 -197.98216 1062.19251
|
|
1905.0000 -209.14345 -197.14405 11.99940 3.12672 -197.73982 1128.24739
|
|
1910.0000 -211.51517 -199.77128 11.74389 3.11156 -198.03972 1103.92226
|
|
1915.0000 -211.44177 -198.23523 13.20654 3.04926 -199.27241 1056.72299
|
|
1920.0000 -209.24033 -196.91291 12.32742 3.08312 -198.60240 1069.08519
|
|
1925.0000 -210.25917 -198.32062 11.93855 3.18150 -196.65610 1108.30062
|
|
1930.0000 -212.11992 -200.54943 11.57049 3.10528 -198.16409 1120.32874
|
|
1935.0000 -212.57027 -201.73131 10.83896 2.95520 -201.13326 1020.69996
|
|
1940.0000 -211.04551 -199.94212 11.10339 2.93131 -201.60591 979.55118
|
|
1945.0000 -210.66929 -197.16991 13.49938 3.05087 -199.24061 1037.47601
|
|
1950.0000 -212.22601 -198.84439 13.38161 3.06761 -198.90939 1059.21510
|
|
1955.0000 -211.82175 -199.60299 12.21876 3.09270 -198.41287 1092.56663
|
|
1960.0000 -210.36869 -197.85290 12.51579 3.02040 -199.84334 1041.28507
|
|
1965.0000 -207.90458 -196.32699 11.57759 3.11359 -197.99972 1096.78916
|
|
1970.0000 -207.82405 -195.23505 12.58900 3.25926 -195.11771 1192.60307
|
|
1975.0000 -211.98639 -197.86274 14.12364 3.17626 -196.75970 1168.36403
|
|
1980.0000 -211.51695 -198.05079 13.46615 3.14012 -197.47467 1136.24277
|
|
1985.0000 -213.23530 -200.24942 12.98588 3.09536 -198.36023 1085.68870
|
|
1990.0000 -209.28617 -197.82956 11.45660 3.08148 -198.63487 1088.58844
|
|
1995.0000 -212.35735 -199.15408 13.20327 3.10699 -198.13015 1113.09696
|
|
2000.0000 -209.43674 -195.08357 14.35316 3.16385 -197.00523 1136.68071
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 42.6986542 [s].
|
|
main_MD> Deallocating global variables
|