1924 lines
190 KiB
Plaintext
1924 lines
190 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 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [K/ns]
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoMelt_33.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 33 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 1700
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main_MD> Size of nv and nvoiz: 33 3300
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main_MD> Size of nv and nvoiz: 33 3300
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 33
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 5.6717120551640306E-002 -0.15448882599390404 -0.13593294338817730 initial drift of cluster / NP1 for coalescence
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init> 0.33729641258304327 0.34158392787396430 0.32499921994081610 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9826214604611123E-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) -1.38916 -1.05503 3.13632
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force_rgl> df(natom) -0.34232 -0.45605 0.11289
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preparo> THERMALIZATION PROCESS AT 340.68522669154675
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -79.035274185101386 1.3433002103931664 -80.378574395494553 3.9515066190673530E-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 34
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MELTING PROCESS: loop number 1 T-loop= 366.00000000000000
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main_MD> interactions number 1 at Temperature= 366.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.20967 -2.32747 -1.65715
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force_rgl> df(natom) 1.71280 1.08184 2.14831
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5.0000 -80.69141 -78.79674 1.89467 1.77402 -79.09837 388.07823
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10.0000 -80.38202 -78.82439 1.55763 1.80253 -78.80511 418.26044
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15.0000 -80.98933 -79.85112 1.13821 1.74615 -79.38515 349.69419
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20.0000 -80.84513 -79.59782 1.24732 1.72642 -79.58816 329.46298
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25.0000 -80.73839 -79.10604 1.63235 1.73853 -79.46355 345.80601
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30.0000 -80.40643 -78.85564 1.55078 1.74586 -79.38811 354.61345
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35.0000 -80.89280 -79.32066 1.57214 1.78084 -79.02825 384.58650
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40.0000 -80.72546 -78.94983 1.77563 1.75269 -79.31786 344.66284
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45.0000 -80.85091 -79.62749 1.22343 1.77024 -79.13730 356.29843
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50.0000 -80.55892 -79.13969 1.41923 1.74394 -79.40787 341.94428
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55.0000 -80.94977 -79.55872 1.39105 1.75562 -79.28774 332.71950
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60.0000 -81.08879 -79.70343 1.38536 1.74442 -79.40290 327.78872
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65.0000 -81.31186 -79.58642 1.72544 1.73926 -79.45606 342.43536
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70.0000 -80.62730 -78.95861 1.66868 1.73598 -79.48975 335.33926
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75.0000 -80.69846 -79.48603 1.21243 1.77955 -79.04154 375.32786
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80.0000 -81.27265 -80.01933 1.25332 1.70028 -79.85702 290.55659
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85.0000 -80.87685 -79.34809 1.52876 1.71917 -79.66273 345.26344
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90.0000 -80.77495 -79.38525 1.38970 1.73412 -79.50891 369.74318
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95.0000 -80.82900 -79.14127 1.68773 1.76525 -79.18860 391.01704
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100.0000 -81.08185 -79.36192 1.71992 1.78145 -79.02196 411.32455
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105.0000 -81.06093 -79.53915 1.52178 1.76103 -79.23208 384.91412
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110.0000 -81.05037 -79.39496 1.65541 1.73431 -79.50692 361.71327
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115.0000 -81.02502 -79.62766 1.39736 1.73000 -79.55126 355.10876
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120.0000 -81.06700 -79.98444 1.08256 1.69588 -79.90233 325.03497
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125.0000 -81.00501 -79.46070 1.54431 1.71512 -79.70440 346.32465
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130.0000 -81.00219 -79.60686 1.39533 1.72011 -79.65306 341.60654
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135.0000 -80.89759 -79.25923 1.63836 1.77252 -79.11382 408.95155
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140.0000 -81.09805 -79.10467 1.99338 1.75225 -79.32234 370.29260
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145.0000 -80.74427 -79.27202 1.47226 1.74622 -79.38435 383.06795
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150.0000 -80.65301 -79.03775 1.61526 1.76671 -79.17358 407.69946
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155.0000 -81.18260 -79.60153 1.58108 1.76058 -79.23667 381.96117
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160.0000 -81.33305 -79.90862 1.42443 1.71131 -79.74357 325.98673
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165.0000 -81.12104 -79.75930 1.36175 1.67635 -80.10327 283.56273
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170.0000 -81.27970 -79.65673 1.62297 1.72461 -79.60672 352.82644
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175.0000 -80.85989 -79.24533 1.61457 1.74868 -79.35911 380.05747
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180.0000 -81.23485 -79.16104 2.07381 1.73512 -79.49865 365.42915
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185.0000 -80.76362 -79.34939 1.41423 1.74775 -79.36868 374.89091
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190.0000 -80.87671 -79.77155 1.10516 1.73237 -79.52693 348.15253
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195.0000 -81.10574 -79.94126 1.16448 1.68420 -80.02249 295.90469
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200.0000 -80.87416 -79.05426 1.81990 1.72269 -79.62648 345.00214
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205.0000 -81.19676 -79.75936 1.43740 1.74433 -79.40389 369.27042
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210.0000 -81.08079 -79.72630 1.35448 1.70970 -79.76010 331.11794
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215.0000 -80.93878 -79.63558 1.30320 1.71475 -79.70818 338.72995
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220.0000 -80.85969 -79.42659 1.43309 1.74535 -79.39331 371.31002
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225.0000 -81.49078 -80.10484 1.38594 1.69929 -79.86729 335.53889
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230.0000 -81.21518 -79.41811 1.79706 1.72811 -79.57071 367.50203
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235.0000 -80.43771 -79.20284 1.23487 1.73293 -79.52112 366.60475
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240.0000 -81.09263 -79.22990 1.86274 1.74429 -79.40427 370.12988
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245.0000 -81.07342 -79.19168 1.88174 1.77630 -79.07492 397.42971
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250.0000 -81.07027 -79.56582 1.50445 1.74763 -79.36992 369.75451
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MELTING PROCESS: loop number 2 T-loop= 391.00000000000000
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main_MD> interactions number 2 at Temperature= 391.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -3.40294 1.35716 1.85881
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force_rgl> df(natom) -1.02404 -0.23751 -0.51350
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255.0000 -80.53943 -79.01823 1.52120 1.76713 -79.16923 374.38876
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260.0000 -80.50362 -78.18024 2.32338 1.80206 -78.80988 412.24943
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265.0000 -80.64602 -79.13462 1.51140 1.81870 -78.63868 443.25239
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270.0000 -81.03297 -79.30897 1.72401 1.77644 -79.07351 402.39497
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275.0000 -80.82516 -79.34656 1.47860 1.75658 -79.27782 379.94232
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280.0000 -81.16089 -79.72089 1.44000 1.73434 -79.50659 349.29119
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285.0000 -80.72053 -79.21100 1.50953 1.73698 -79.47951 333.96097
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290.0000 -80.51097 -78.44138 2.06959 1.80382 -78.79183 388.54786
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295.0000 -80.10457 -78.51334 1.59123 1.81224 -78.70520 408.30778
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300.0000 -80.32039 -78.50462 1.81578 1.83796 -78.44052 415.52677
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305.0000 -80.61970 -78.87458 1.74512 1.81417 -78.68534 415.72274
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310.0000 -80.45575 -78.80869 1.64706 1.80366 -78.79341 419.18486
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315.0000 -80.42346 -79.15406 1.26940 1.77247 -79.11429 374.16499
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320.0000 -80.25761 -78.14278 2.11483 1.82298 -78.59463 432.65416
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325.0000 -80.56366 -78.69572 1.86793 1.84274 -78.39133 437.83632
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330.0000 -80.62813 -78.39043 2.23769 1.83145 -78.50757 420.41281
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335.0000 -80.55660 -78.74043 1.81617 1.83822 -78.43787 433.87203
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340.0000 -80.59432 -79.31400 1.28032 1.76911 -79.14889 367.47159
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345.0000 -81.11609 -79.36032 1.75577 1.74286 -79.41902 333.47449
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350.0000 -80.66958 -79.13785 1.53173 1.77427 -79.09583 370.38025
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355.0000 -80.92284 -79.48763 1.43522 1.77148 -79.12453 372.05657
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360.0000 -80.73496 -79.01793 1.71702 1.74517 -79.39519 355.46032
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365.0000 -80.60467 -78.82428 1.78039 1.77296 -79.10932 384.52242
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370.0000 -80.62874 -78.91278 1.71596 1.76502 -79.19103 369.90678
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375.0000 -80.42428 -78.67263 1.75166 1.81017 -78.72651 410.96661
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380.0000 -80.32700 -78.24935 2.07765 1.81812 -78.64467 414.58960
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385.0000 -79.93339 -78.19228 1.74110 1.81787 -78.64725 412.66551
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390.0000 -80.41664 -78.84528 1.57135 1.84073 -78.41208 445.26974
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395.0000 -80.57170 -78.82711 1.74459 1.78078 -79.02883 369.80033
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400.0000 -80.60091 -79.20053 1.40038 1.79442 -78.88847 393.72333
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405.0000 -80.79334 -79.05247 1.74087 1.75353 -79.30916 343.70664
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410.0000 -80.17974 -78.07505 2.10469 1.81655 -78.66083 416.50074
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415.0000 -80.41387 -78.54467 1.86920 1.85156 -78.30064 440.60980
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420.0000 -80.57450 -78.97315 1.60135 1.79782 -78.85352 405.91489
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425.0000 -80.56036 -78.85619 1.70417 1.78076 -79.02906 381.81087
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430.0000 -80.48862 -78.78138 1.70724 1.82544 -78.56939 424.72108
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435.0000 -80.70441 -78.92327 1.78115 1.80865 -78.74211 397.20875
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440.0000 -80.37327 -78.60917 1.76409 1.79129 -78.92068 389.55514
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445.0000 -80.58192 -79.37450 1.20742 1.79204 -78.91298 381.81750
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450.0000 -80.70450 -79.27116 1.43335 1.76293 -79.21247 350.30692
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455.0000 -80.45631 -78.63126 1.82505 1.81147 -78.71307 403.54500
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460.0000 -80.67696 -79.45842 1.21854 1.76183 -79.22382 350.15166
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465.0000 -80.56732 -78.66848 1.89883 1.77361 -79.10266 370.10824
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470.0000 -80.44928 -78.80240 1.64688 1.79827 -78.84895 398.86958
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475.0000 -80.78921 -79.23088 1.55834 1.79964 -78.83478 401.74891
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480.0000 -80.58062 -78.69026 1.89036 1.79837 -78.84783 395.60605
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485.0000 -80.33468 -78.76533 1.56935 1.76698 -79.17086 353.03928
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490.0000 -80.10790 -78.33632 1.77158 1.81711 -78.65503 394.19143
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495.0000 -80.80788 -79.09189 1.71599 1.82024 -78.62283 405.25208
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500.0000 -80.10349 -78.35591 1.74759 1.80586 -78.77080 405.90094
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MELTING PROCESS: loop number 3 T-loop= 416.00000000000000
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main_MD> interactions number 3 at Temperature= 416.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.42106 1.99714 -0.62037
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force_rgl> df(natom) 0.04318 1.20673 -2.86161
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505.0000 -80.17899 -78.63179 1.54720 1.85512 -78.26404 446.92253
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510.0000 -80.33506 -79.00640 1.32866 1.81090 -78.71901 392.98857
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515.0000 -80.29340 -79.14324 1.15017 1.78637 -78.97129 361.37864
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520.0000 -80.28853 -77.88082 2.40771 1.82234 -78.60123 403.80971
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525.0000 -80.27838 -78.12984 2.14855 1.88955 -77.90983 486.58947
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530.0000 -80.34211 -78.65186 1.69025 1.84539 -78.36408 452.44284
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535.0000 -80.74338 -78.92442 1.81897 1.86897 -78.12152 481.46858
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540.0000 -80.03808 -78.40981 1.62827 1.82274 -78.59718 416.61289
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545.0000 -81.24518 -79.64732 1.59786 1.78265 -79.00960 386.29245
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550.0000 -80.57606 -79.13737 1.43869 1.74287 -79.41885 359.85829
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555.0000 -80.22351 -78.59390 1.62961 1.80162 -78.81439 396.59957
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560.0000 -80.37202 -78.64431 1.72771 1.79929 -78.83839 405.02815
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565.0000 -80.71462 -79.22050 1.49412 1.78189 -79.01741 388.38245
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570.0000 -79.99541 -77.95720 2.03821 1.82937 -78.52891 444.75035
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|
575.0000 -79.62439 -77.92121 1.70317 1.89753 -77.82767 488.03573
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|
580.0000 -80.79574 -79.41863 1.37711 1.80923 -78.73617 425.15468
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|
585.0000 -80.69695 -79.09104 1.60591 1.76338 -79.20790 378.58094
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|
590.0000 -80.43948 -78.63721 1.80227 1.80072 -78.82372 426.12413
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|
595.0000 -80.55300 -78.77832 1.77468 1.81599 -78.66659 429.28927
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|
600.0000 -80.86871 -79.35741 1.51129 1.76837 -79.15656 395.77823
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|
605.0000 -81.12664 -79.15406 1.97258 1.79353 -78.89768 412.86082
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|
610.0000 -80.93739 -78.90372 2.03367 1.76823 -79.15801 380.06952
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|
615.0000 -80.06831 -78.13333 1.93499 1.81072 -78.72081 418.09422
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|
620.0000 -80.19214 -78.10329 2.08885 1.87900 -78.01837 499.38195
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|
625.0000 -80.07438 -78.26091 1.81346 1.88054 -78.00245 484.00563
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|
630.0000 -80.80401 -79.09436 1.70965 1.82411 -78.58309 430.64572
|
|
635.0000 -80.28226 -78.54998 1.73228 1.80179 -78.81264 403.50491
|
|
640.0000 -79.74825 -78.17043 1.57781 1.84997 -78.31697 461.08834
|
|
645.0000 -80.17508 -78.42318 1.75190 1.85134 -78.30286 449.35825
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|
650.0000 -80.80816 -79.06255 1.74561 1.80458 -78.78400 383.03550
|
|
655.0000 -80.43939 -78.61174 1.82765 1.79766 -78.85518 389.33971
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|
660.0000 -81.05838 -79.15736 1.90103 1.78722 -78.96255 395.40481
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|
665.0000 -80.48425 -79.04050 1.44375 1.77303 -79.10855 374.36206
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|
670.0000 -80.47151 -78.91041 1.56111 1.79287 -78.90441 414.15858
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|
675.0000 -81.02434 -79.19026 1.83408 1.80229 -78.80750 421.78907
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|
680.0000 -80.26167 -78.78667 1.47499 1.78179 -79.01845 370.12434
|
|
685.0000 -80.16551 -78.52241 1.64310 1.81173 -78.71042 408.70006
|
|
690.0000 -80.05195 -78.31786 1.73409 1.86868 -78.12445 460.33986
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|
695.0000 -80.49556 -78.63262 1.86294 1.84261 -78.39267 432.36498
|
|
700.0000 -80.22939 -77.85138 2.37801 1.84352 -78.38338 422.96266
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|
705.0000 -80.63663 -78.73661 1.90003 1.86662 -78.14573 464.42987
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|
710.0000 -80.42003 -78.44367 1.97636 1.81922 -78.63334 414.91401
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|
715.0000 -80.36127 -78.31836 2.04291 1.84751 -78.34226 453.53979
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|
720.0000 -80.86972 -79.12215 1.74757 1.79734 -78.85850 394.28284
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|
725.0000 -80.15678 -78.00443 2.15235 1.82517 -78.57219 433.20362
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|
730.0000 -79.90048 -78.04856 1.85192 1.88486 -77.95804 481.38748
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|
735.0000 -80.53666 -78.64185 1.89481 1.86171 -78.19619 455.20688
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|
740.0000 -80.35112 -78.17263 2.17849 1.81504 -78.67634 409.97542
|
|
745.0000 -80.75281 -79.33494 1.41787 1.78351 -79.00079 384.58646
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|
750.0000 -80.42720 -78.58607 1.84113 1.80751 -78.75381 415.32614
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MELTING PROCESS: loop number 4 T-loop= 441.00000000000000
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main_MD> interactions number 4 at Temperature= 441.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.06198 0.57478 0.63147
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|
force_rgl> df(natom) -0.68304 -2.27697 -3.58526
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|
755.0000 -80.10926 -77.99040 2.11886 1.85212 -78.29484 447.85499
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|
760.0000 -80.11071 -78.13374 1.97697 1.88222 -77.98518 500.23022
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|
765.0000 -79.85647 -77.88594 1.97053 1.87238 -78.08646 468.28535
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|
770.0000 -80.35828 -77.96927 2.38901 1.89441 -77.85983 477.79665
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|
775.0000 -79.84906 -78.22954 1.61952 1.86412 -78.17144 463.84400
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|
780.0000 -79.77751 -78.18309 1.59441 1.86905 -78.12068 466.77913
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|
785.0000 -79.88564 -78.09370 1.79193 1.86293 -78.18368 463.80503
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|
790.0000 -80.11735 -77.58414 2.53321 1.89022 -77.90285 490.19967
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|
795.0000 -79.90318 -77.82509 2.07809 1.89365 -77.86760 515.85036
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|
800.0000 -80.09279 -78.42476 1.66804 1.85866 -78.22755 456.11209
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|
805.0000 -80.11405 -78.53514 1.57891 1.81646 -78.66174 401.20144
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|
810.0000 -80.31431 -78.41090 1.90341 1.82828 -78.54014 419.45142
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|
815.0000 -79.90586 -78.09151 1.81435 1.84671 -78.35051 443.33558
|
|
820.0000 -80.31646 -78.41287 1.90359 1.89377 -77.86638 476.30217
|
|
825.0000 -80.30859 -78.82443 1.48416 1.81826 -78.64323 412.98972
|
|
830.0000 -79.99877 -77.93827 2.06050 1.86775 -78.13404 457.33194
|
|
835.0000 -80.16556 -77.97626 2.18930 1.90467 -77.75427 505.83729
|
|
840.0000 -80.78042 -78.26039 2.52003 1.86088 -78.20470 463.44300
|
|
845.0000 -80.51477 -78.69369 1.82108 1.87169 -78.09355 476.78360
|
|
850.0000 -80.57982 -78.71621 1.86361 1.80428 -78.78708 393.02996
|
|
855.0000 -80.07149 -77.94305 2.12844 1.82468 -78.57723 431.30115
|
|
860.0000 -80.22378 -78.51188 1.71191 1.87880 -78.02040 487.52190
|
|
865.0000 -80.18658 -78.56647 1.62012 1.83653 -78.45528 435.04385
|
|
870.0000 -80.29846 -78.40513 1.89333 1.88043 -78.00364 487.53393
|
|
875.0000 -80.13779 -78.10175 2.03603 1.83860 -78.43393 433.62911
|
|
880.0000 -80.44705 -78.42440 2.02265 1.86723 -78.13943 468.31443
|
|
885.0000 -80.24655 -78.44870 1.79785 1.84715 -78.34598 428.98885
|
|
890.0000 -80.74735 -78.76916 1.97819 1.83426 -78.47865 459.27499
|
|
895.0000 -80.08390 -78.18986 1.89404 1.81625 -78.66387 431.87407
|
|
900.0000 -80.00880 -78.34052 1.66828 1.85494 -78.26583 447.37621
|
|
905.0000 -80.17954 -78.52418 1.65537 1.82919 -78.53080 413.74200
|
|
910.0000 -80.29566 -78.38822 1.90743 1.82895 -78.53325 393.53887
|
|
915.0000 -79.79541 -78.48375 1.31166 1.83250 -78.49678 406.89162
|
|
920.0000 -79.73159 -78.05578 1.67582 1.83849 -78.43512 425.87240
|
|
925.0000 -80.33235 -78.51231 1.82003 1.86493 -78.16310 449.78689
|
|
930.0000 -80.52290 -78.81304 1.70986 1.84094 -78.40991 431.40049
|
|
935.0000 -80.68044 -79.10706 1.57337 1.79815 -78.85018 405.59163
|
|
940.0000 -80.21572 -78.33098 1.88475 1.78944 -78.93978 376.08398
|
|
945.0000 -80.47969 -77.80045 2.67924 1.88848 -77.92083 491.21225
|
|
950.0000 -80.18762 -78.16998 2.01764 1.91450 -77.65310 501.43071
|
|
955.0000 -80.13674 -77.96803 2.16871 1.85839 -78.23035 435.79054
|
|
960.0000 -80.09056 -78.21170 1.87887 1.84279 -78.39084 430.41851
|
|
965.0000 -80.34936 -78.77042 1.57894 1.82657 -78.55769 405.85671
|
|
970.0000 -80.43846 -78.65154 1.78691 1.80887 -78.73983 382.70343
|
|
975.0000 -79.64796 -78.05172 1.59624 1.84231 -78.39577 412.97102
|
|
980.0000 -80.29590 -78.80926 1.48663 1.85310 -78.28479 425.24351
|
|
985.0000 -80.87393 -79.30057 1.57337 1.80106 -78.82016 400.19548
|
|
990.0000 -80.51724 -78.38748 2.12976 1.80965 -78.73187 387.66303
|
|
995.0000 -80.19628 -78.28586 1.91042 1.85500 -78.26527 452.96954
|
|
1000.0000 -80.52440 -78.20339 2.32101 1.85627 -78.25214 458.78668
|
|
MELTING PROCESS: loop number 5 T-loop= 466.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 466.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.09291 -0.21783 -3.39187
|
|
force_rgl> df(natom) 0.57842 3.06442 -0.07964
|
|
1005.0000 -79.72224 -77.98746 1.73478 1.84594 -78.35848 441.39513
|
|
1010.0000 -80.12729 -78.48467 1.64262 1.85778 -78.23661 463.14580
|
|
1015.0000 -79.48352 -77.62877 1.85475 1.90217 -77.77995 488.51686
|
|
1020.0000 -80.15907 -77.90555 2.25352 1.90170 -77.78475 487.66297
|
|
1025.0000 -79.83447 -78.14905 1.68542 1.89244 -77.88007 489.63425
|
|
1030.0000 -79.62491 -77.70332 1.92159 1.86671 -78.14475 457.75002
|
|
1035.0000 -80.08749 -77.82429 2.26320 1.88050 -78.00293 465.17882
|
|
1040.0000 -80.27914 -77.58104 2.69809 1.91070 -77.69215 498.84177
|
|
1045.0000 -79.49486 -77.81225 1.68262 1.93806 -77.41071 530.18753
|
|
1050.0000 -79.75348 -77.54507 2.20841 1.93548 -77.43729 534.10399
|
|
1055.0000 -79.74762 -77.55138 2.19624 1.92468 -77.54840 498.99178
|
|
1060.0000 -79.95059 -78.01000 1.94059 1.87677 -78.04131 462.85141
|
|
1065.0000 -80.48362 -78.46230 2.02132 1.85415 -78.27399 433.37530
|
|
1070.0000 -79.80965 -78.22224 1.58741 1.82952 -78.52735 423.42397
|
|
1075.0000 -80.64539 -78.54851 2.09688 1.84966 -78.32022 463.01941
|
|
1080.0000 -79.92797 -77.59356 2.33441 1.89651 -77.83816 507.13664
|
|
1085.0000 -79.05360 -76.90358 2.15002 1.97014 -77.08063 563.69414
|
|
1090.0000 -79.65594 -76.97267 2.68327 1.98352 -76.94302 590.27838
|
|
1095.0000 -80.12608 -77.71661 2.40947 1.97199 -77.06163 563.00604
|
|
1100.0000 -80.73361 -78.69993 2.03368 1.86596 -78.15247 474.87844
|
|
1105.0000 -80.29645 -78.17715 2.11930 1.85608 -78.25412 459.36273
|
|
1110.0000 -80.32179 -78.25818 2.06361 1.85880 -78.22617 467.22832
|
|
1115.0000 -80.05954 -77.83762 2.22192 1.86204 -78.19278 481.30492
|
|
1120.0000 -80.00150 -78.46888 1.53261 1.85778 -78.23665 471.53417
|
|
1125.0000 -81.00079 -78.93613 2.06466 1.83874 -78.43251 470.68275
|
|
1130.0000 -80.40401 -78.27772 2.12629 1.81628 -78.66357 442.37544
|
|
1135.0000 -80.91114 -78.65145 2.25969 1.84998 -78.31685 479.57130
|
|
1140.0000 -80.28166 -78.31285 1.96881 1.82679 -78.55544 450.62533
|
|
1145.0000 -80.33158 -78.58063 1.75095 1.84626 -78.35521 453.61453
|
|
1150.0000 -80.54104 -78.58107 1.95997 1.82966 -78.52597 429.98976
|
|
1155.0000 -79.96226 -77.81232 2.14994 1.87433 -78.06638 457.62371
|
|
1160.0000 -80.00059 -78.50077 1.49983 1.88229 -77.98448 459.56918
|
|
1165.0000 -79.99579 -78.24979 1.74600 1.84847 -78.33247 431.10438
|
|
1170.0000 -80.06115 -77.77764 2.28351 1.87892 -78.01915 481.46722
|
|
1175.0000 -79.45634 -77.06402 2.39231 1.93990 -77.39182 543.66996
|
|
1180.0000 -80.30547 -78.22028 2.08518 1.90373 -77.76393 490.50811
|
|
1185.0000 -80.66971 -78.59417 2.07555 1.82025 -78.62275 411.06416
|
|
1190.0000 -79.98668 -78.31225 1.67443 1.86188 -78.19449 459.36708
|
|
1195.0000 -79.94824 -77.75206 2.19619 1.87635 -78.04560 468.87686
|
|
1200.0000 -79.81283 -77.79085 2.02198 1.87762 -78.03255 457.54948
|
|
1205.0000 -80.24753 -77.98709 2.26044 1.89618 -77.84156 488.32818
|
|
1210.0000 -80.29179 -78.14487 2.14692 1.87361 -78.07382 444.42556
|
|
1215.0000 -80.05641 -77.70565 2.35076 1.87421 -78.06758 455.08035
|
|
1220.0000 -80.36622 -78.43293 1.93328 1.86732 -78.13852 464.02001
|
|
1225.0000 -80.56009 -78.80749 1.75260 1.84884 -78.32860 458.68305
|
|
1230.0000 -80.94166 -78.98614 1.95552 1.79557 -78.87670 408.82144
|
|
1235.0000 -80.07798 -77.82287 2.25511 1.81915 -78.63409 435.99506
|
|
1240.0000 -79.54091 -77.73418 1.80673 1.89296 -77.87471 497.65261
|
|
1245.0000 -80.72702 -78.07369 2.65334 1.89840 -77.81878 495.34627
|
|
1250.0000 -80.20354 -78.13760 2.06594 1.86383 -78.17445 479.39317
|
|
MELTING PROCESS: loop number 6 T-loop= 491.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 491.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.84081 1.73749 -0.94688
|
|
force_rgl> df(natom) -1.06728 -3.45578 -3.07361
|
|
1255.0000 -80.28535 -78.39118 1.89417 1.88032 -78.00474 490.72999
|
|
1260.0000 -80.32874 -78.29231 2.03642 1.84400 -78.37845 453.36452
|
|
1265.0000 -79.50686 -77.63467 1.87219 1.89163 -77.88843 496.39289
|
|
1270.0000 -79.84766 -77.49572 2.35194 1.93906 -77.40046 538.27442
|
|
1275.0000 -79.57393 -77.92652 1.64741 1.88103 -77.99742 484.08942
|
|
1280.0000 -80.47786 -78.13028 2.34757 1.90709 -77.72937 511.00694
|
|
1285.0000 -80.14308 -78.06863 2.07445 1.84346 -78.38398 436.22800
|
|
1290.0000 -79.84426 -78.12490 1.71936 1.87827 -78.02581 488.86650
|
|
1295.0000 -79.71702 -77.46879 2.24824 1.89986 -77.80368 495.20093
|
|
1300.0000 -79.82620 -77.63787 2.18833 1.92160 -77.58000 518.66511
|
|
1305.0000 -80.37665 -78.47470 1.90195 1.86706 -78.14112 473.08803
|
|
1310.0000 -80.16362 -78.04743 2.11619 1.88751 -77.93073 497.20968
|
|
1315.0000 -80.49320 -78.08841 2.40479 1.88891 -77.91635 526.95474
|
|
1320.0000 -79.70699 -77.78710 1.91988 1.91222 -77.67654 532.50863
|
|
1325.0000 -79.91159 -77.94057 1.97101 1.89866 -77.81603 512.25799
|
|
1330.0000 -79.80568 -77.74483 2.06085 1.86468 -78.16562 465.89398
|
|
1335.0000 -79.55388 -77.63057 1.92331 1.91094 -77.68967 505.47111
|
|
1340.0000 -79.80253 -77.58085 2.22168 1.90189 -77.78285 473.70278
|
|
1345.0000 -80.09007 -77.60938 2.48069 1.91648 -77.63271 519.70360
|
|
1350.0000 -80.15185 -78.06163 2.09023 1.91987 -77.59787 537.91615
|
|
1355.0000 -80.16518 -77.86303 2.30215 1.88930 -77.91232 488.66762
|
|
1360.0000 -80.17981 -78.45321 1.72660 1.85047 -78.31183 444.28799
|
|
1365.0000 -79.95042 -77.59448 2.35594 1.87359 -78.07398 461.69175
|
|
1370.0000 -79.64655 -77.77667 1.86988 1.90718 -77.72842 493.23844
|
|
1375.0000 -80.00328 -78.13384 1.86944 1.89776 -77.82534 490.78062
|
|
1380.0000 -80.03177 -77.94609 2.08569 1.89098 -77.89503 503.85400
|
|
1385.0000 -79.49872 -77.16733 2.33139 1.90392 -77.76192 491.97434
|
|
1390.0000 -80.03550 -78.00119 2.03430 1.90838 -77.71609 513.31934
|
|
1395.0000 -80.33738 -77.80427 2.53312 1.89555 -77.84804 499.89338
|
|
1400.0000 -79.79845 -77.91250 1.88595 1.88515 -77.95505 482.21625
|
|
1405.0000 -80.00124 -78.02296 1.97827 1.88343 -77.97276 475.67637
|
|
1410.0000 -79.68060 -77.57099 2.10961 1.92199 -77.57604 530.77893
|
|
1415.0000 -79.45678 -77.65550 1.80128 1.93074 -77.48603 511.82763
|
|
1420.0000 -79.27220 -77.01308 2.25912 1.95680 -77.21786 531.04613
|
|
1425.0000 -79.16786 -76.89604 2.27182 1.97566 -77.02390 545.25337
|
|
1430.0000 -79.76519 -77.68862 2.07657 1.97862 -76.99345 562.69178
|
|
1435.0000 -79.32971 -77.19167 2.13804 1.93598 -77.43206 545.42428
|
|
1440.0000 -80.64447 -78.15327 2.49119 1.91936 -77.60304 493.25130
|
|
1445.0000 -79.19011 -77.07857 2.11154 1.91337 -77.66472 469.59813
|
|
1450.0000 -80.02474 -78.12308 1.90166 1.93492 -77.44299 502.60298
|
|
1455.0000 -79.92394 -77.90469 2.01925 1.89715 -77.83160 508.01927
|
|
1460.0000 -79.77405 -77.15883 2.61522 1.90456 -77.75539 524.70880
|
|
1465.0000 -80.53939 -77.46667 3.07271 1.94179 -77.37228 557.48964
|
|
1470.0000 -79.55211 -77.03013 2.52198 1.93457 -77.44657 536.08495
|
|
1475.0000 -79.74616 -77.80050 1.94565 1.94750 -77.31356 562.37632
|
|
1480.0000 -79.81300 -78.31940 1.49360 1.89565 -77.84703 496.05486
|
|
1485.0000 -80.47014 -78.81260 1.65753 1.83293 -78.49230 436.95855
|
|
1490.0000 -80.54494 -78.37835 2.16658 1.84665 -78.35116 453.74209
|
|
1495.0000 -80.56477 -78.45129 2.11348 1.84819 -78.33527 459.45865
|
|
1500.0000 -79.58735 -77.63124 1.95611 1.88374 -77.96954 471.64673
|
|
MELTING PROCESS: loop number 7 T-loop= 516.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 516.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.04164 -2.79140 0.17847
|
|
force_rgl> df(natom) -0.87683 -0.67932 0.70779
|
|
1505.0000 -79.74018 -77.64526 2.09492 1.90429 -77.75815 485.82552
|
|
1510.0000 -79.93191 -77.95572 1.97618 1.91845 -77.61241 502.69169
|
|
1515.0000 -80.56428 -78.34478 2.21949 1.82994 -78.52311 437.58833
|
|
1520.0000 -79.80438 -77.79023 2.01415 1.86729 -78.13877 455.25712
|
|
1525.0000 -79.41688 -76.72133 2.69554 1.92766 -77.51765 518.91102
|
|
1530.0000 -79.02989 -76.99329 2.03660 1.94928 -77.29523 532.19091
|
|
1535.0000 -80.06286 -77.55797 2.50489 1.98310 -76.94737 563.03095
|
|
1540.0000 -80.09080 -77.86616 2.22464 1.88138 -77.99385 486.21352
|
|
1545.0000 -79.77990 -77.76499 2.01490 1.89440 -77.85993 493.37891
|
|
1550.0000 -79.31043 -77.63865 1.67178 1.90538 -77.74693 528.04950
|
|
1555.0000 -79.88497 -78.38195 1.50302 1.87755 -78.03328 461.21598
|
|
1560.0000 -80.10008 -77.83472 2.26536 1.89817 -77.82108 502.14466
|
|
1565.0000 -79.48381 -77.21770 2.26611 1.92405 -77.55481 523.09743
|
|
1570.0000 -79.72176 -77.55206 2.16970 1.92930 -77.50079 542.17082
|
|
1575.0000 -78.88855 -76.50765 2.38090 1.97649 -77.01533 577.30394
|
|
1580.0000 -79.22401 -76.79520 2.42882 1.99937 -76.77997 564.59252
|
|
1585.0000 -79.83403 -77.73474 2.09929 1.97215 -77.05995 575.33579
|
|
1590.0000 -80.14614 -77.83722 2.30891 1.92890 -77.50495 519.95933
|
|
1595.0000 -79.90008 -77.87637 2.02371 1.90146 -77.78729 495.77606
|
|
1600.0000 -80.20774 -77.95958 2.24816 1.88880 -77.91754 485.39993
|
|
1605.0000 -80.11566 -78.02514 2.09052 1.87980 -78.01014 484.71005
|
|
1610.0000 -79.88215 -77.63603 2.24612 1.88522 -77.95430 479.61517
|
|
1615.0000 -79.22687 -76.71662 2.51025 1.95204 -77.26683 557.35111
|
|
1620.0000 -79.37744 -76.78326 2.59418 1.98914 -76.88520 560.95585
|
|
1625.0000 -79.69712 -77.33236 2.36476 1.96843 -77.09830 571.77424
|
|
1630.0000 -79.86246 -77.15147 2.71099 1.96920 -77.09035 580.20196
|
|
1635.0000 -80.08575 -77.88603 2.19972 1.90548 -77.74588 516.71750
|
|
1640.0000 -79.50491 -77.48643 2.01848 1.92908 -77.50314 523.03223
|
|
1645.0000 -80.02488 -78.05894 1.96594 1.89207 -77.88386 477.52805
|
|
1650.0000 -80.17066 -78.19305 1.97761 1.86397 -78.17295 454.28611
|
|
1655.0000 -80.16175 -77.35743 2.80432 1.88331 -77.97397 460.93959
|
|
1660.0000 -79.90300 -77.93854 1.96446 1.89703 -77.83286 508.54099
|
|
1665.0000 -80.31422 -78.39192 1.92230 1.88817 -77.92401 497.49603
|
|
1670.0000 -80.38886 -78.37559 2.01327 1.86303 -78.18267 478.53903
|
|
1675.0000 -79.80810 -77.40640 2.40169 1.89221 -77.88247 492.56628
|
|
1680.0000 -79.79172 -76.88127 2.91044 1.98070 -76.97203 586.41273
|
|
1685.0000 -79.62965 -77.38302 2.24664 1.97704 -77.00964 585.00878
|
|
1690.0000 -79.52006 -77.39332 2.12673 1.91006 -77.69879 493.90311
|
|
1695.0000 -80.03722 -77.73752 2.29969 1.90695 -77.73077 494.69192
|
|
1700.0000 -79.38819 -77.13847 2.24972 1.92930 -77.50085 515.07562
|
|
1705.0000 -79.27437 -77.44426 1.83011 1.97164 -77.06519 574.69074
|
|
1710.0000 -80.14423 -77.77864 2.36559 1.89561 -77.84747 490.27726
|
|
1715.0000 -78.66770 -76.46368 2.20402 1.90956 -77.70396 481.94286
|
|
1720.0000 -79.47996 -77.14917 2.33079 2.02424 -76.52402 620.56444
|
|
1725.0000 -80.15732 -77.87024 2.28709 1.86793 -78.13218 476.78213
|
|
1730.0000 -80.35198 -78.25040 2.10158 1.90504 -77.75037 496.14398
|
|
1735.0000 -80.22607 -77.74219 2.48388 1.88922 -77.91319 500.67127
|
|
1740.0000 -79.73204 -77.69960 2.03243 1.87974 -78.01069 490.26771
|
|
1745.0000 -79.32310 -77.29170 2.03141 1.94173 -77.37292 556.65997
|
|
1750.0000 -79.39010 -77.18122 2.20888 1.97332 -77.04797 563.53933
|
|
MELTING PROCESS: loop number 8 T-loop= 541.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 541.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.19640 -0.36717 -0.55862
|
|
force_rgl> df(natom) -1.56709 -2.01488 -2.86627
|
|
1755.0000 -79.34785 -77.51856 1.82929 1.95161 -77.27133 553.19686
|
|
1760.0000 -79.62825 -77.42249 2.20576 1.92066 -77.58970 510.36641
|
|
1765.0000 -79.81789 -77.78025 2.03764 1.92043 -77.59213 531.26267
|
|
1770.0000 -79.10749 -77.40327 1.70421 1.94148 -77.37556 513.52176
|
|
1775.0000 -79.41170 -77.66401 1.74769 1.94735 -77.31513 514.39225
|
|
1780.0000 -79.37736 -77.08141 2.29595 1.94322 -77.35761 526.09373
|
|
1785.0000 -79.39464 -77.40134 1.99330 1.94161 -77.37416 550.16432
|
|
1790.0000 -79.82384 -78.06321 1.76063 1.90973 -77.70221 502.31903
|
|
1795.0000 -79.40243 -77.82780 1.57463 1.89452 -77.85862 494.19185
|
|
1800.0000 -78.88012 -77.02636 1.85376 1.93313 -77.46142 508.72476
|
|
1805.0000 -79.12150 -76.59498 2.52652 2.00488 -76.72319 610.30581
|
|
1810.0000 -79.71057 -77.09619 2.61438 1.98930 -76.88352 597.66240
|
|
1815.0000 -79.80659 -77.47245 2.33413 1.96919 -77.09038 529.09740
|
|
1820.0000 -80.25074 -77.95552 2.29522 1.92079 -77.58841 520.12440
|
|
1825.0000 -79.46928 -76.83175 2.63754 1.94967 -77.29123 540.28602
|
|
1830.0000 -79.20272 -76.94642 2.25630 1.98059 -76.97316 571.17995
|
|
1835.0000 -79.35712 -77.55460 1.80252 1.96266 -77.15758 550.81479
|
|
1840.0000 -79.68925 -77.68730 2.00195 1.90353 -77.76592 482.48402
|
|
1845.0000 -79.73881 -77.68323 2.05559 1.90955 -77.70405 516.18560
|
|
1850.0000 -79.09925 -76.65134 2.44791 1.95928 -77.19238 544.59212
|
|
1855.0000 -79.52753 -77.06400 2.46354 1.99746 -76.79958 595.63852
|
|
1860.0000 -79.70621 -77.54974 2.15647 1.98368 -76.94135 599.04936
|
|
1865.0000 -80.08518 -77.61007 2.47511 1.88452 -77.96149 485.29918
|
|
1870.0000 -79.24131 -77.08988 2.15143 1.94235 -77.36652 521.58002
|
|
1875.0000 -78.59043 -75.50200 3.08842 2.02538 -76.51237 610.43834
|
|
1880.0000 -78.71159 -76.19265 2.51894 2.06047 -76.15129 646.97452
|
|
1885.0000 -79.57887 -77.14091 2.43796 1.95907 -77.19455 552.53282
|
|
1890.0000 -79.43904 -77.20431 2.23473 1.97516 -77.02898 565.35111
|
|
1895.0000 -79.83672 -77.46684 2.36988 1.94722 -77.31644 550.06700
|
|
1900.0000 -79.56777 -76.73457 2.83320 1.98406 -76.93742 610.22533
|
|
1905.0000 -79.80561 -77.65120 2.15441 1.94552 -77.33399 556.30256
|
|
1910.0000 -80.12008 -77.87450 2.24558 1.90850 -77.71487 506.90051
|
|
1915.0000 -79.79842 -77.69487 2.10355 1.88727 -77.93325 492.11030
|
|
1920.0000 -80.00998 -77.76226 2.24772 1.92991 -77.49460 499.60176
|
|
1925.0000 -79.64666 -77.54201 2.10466 1.91354 -77.66296 511.35773
|
|
1930.0000 -79.56067 -77.80396 1.75672 1.91642 -77.63338 508.99350
|
|
1935.0000 -79.54290 -77.65234 1.89055 1.90809 -77.71903 482.48754
|
|
1940.0000 -79.40670 -77.20487 2.20183 1.94419 -77.34758 521.78085
|
|
1945.0000 -80.10399 -78.20841 1.89558 1.87978 -78.01026 479.80138
|
|
1950.0000 -80.63092 -78.55048 2.08044 1.85201 -78.29603 441.19930
|
|
1955.0000 -80.24181 -78.16910 2.07271 1.87201 -78.09025 471.05768
|
|
1960.0000 -80.02476 -78.10528 1.91949 1.88100 -77.99773 484.19420
|
|
1965.0000 -79.58165 -77.36420 2.21745 1.87610 -78.04812 474.13522
|
|
1970.0000 -79.87999 -78.10273 1.77726 1.90545 -77.74622 505.69553
|
|
1975.0000 -80.25733 -77.97466 2.28267 1.88062 -78.00169 483.73100
|
|
1980.0000 -79.73046 -77.60987 2.12060 1.89525 -77.85110 505.06815
|
|
1985.0000 -79.77522 -77.40735 2.36787 1.90696 -77.73064 500.76096
|
|
1990.0000 -79.98130 -77.61635 2.36495 1.93589 -77.43302 523.68533
|
|
1995.0000 -79.29801 -76.86903 2.42898 1.96805 -77.10220 544.69744
|
|
2000.0000 -79.56201 -77.05704 2.50497 1.96967 -77.08545 535.48714
|
|
MELTING PROCESS: loop number 9 T-loop= 566.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 566.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.33283 1.52960 1.39558
|
|
force_rgl> df(natom) -1.42533 -0.44360 -1.85052
|
|
2005.0000 -80.09896 -77.86884 2.23012 1.94697 -77.31907 566.42226
|
|
2010.0000 -80.16000 -78.49553 1.66446 1.88488 -77.95779 505.48151
|
|
2015.0000 -80.43150 -78.21528 2.21622 1.85923 -78.22168 471.37066
|
|
2020.0000 -80.30006 -78.43107 1.86898 1.84880 -78.32905 462.29088
|
|
2025.0000 -79.47639 -77.64719 1.82920 1.87613 -78.04787 502.60178
|
|
2030.0000 -79.93769 -77.16005 2.77763 1.96448 -77.13885 533.51591
|
|
2035.0000 -79.95316 -77.48237 2.47079 1.92682 -77.52634 526.15014
|
|
2040.0000 -79.04637 -77.02541 2.02096 1.97191 -77.06249 549.00599
|
|
2045.0000 -79.46981 -76.36537 3.10443 1.98182 -76.96052 548.23216
|
|
2050.0000 -79.23422 -76.87024 2.36398 2.02218 -76.54525 585.55049
|
|
2055.0000 -79.28390 -77.09491 2.18899 2.00494 -76.72265 599.24855
|
|
2060.0000 -79.66403 -76.77149 2.89254 1.98653 -76.91206 592.98411
|
|
2065.0000 -79.34968 -76.79686 2.55282 1.99721 -76.80217 602.99929
|
|
2070.0000 -79.74497 -77.38167 2.36329 2.01028 -76.66765 606.34417
|
|
2075.0000 -79.71680 -77.35201 2.36479 1.95056 -77.28210 556.31951
|
|
2080.0000 -80.04250 -77.56839 2.47411 1.91468 -77.65120 498.41768
|
|
2085.0000 -79.39970 -77.63813 1.76157 1.92017 -77.59477 500.48080
|
|
2090.0000 -79.86984 -77.50290 2.36694 1.92380 -77.55741 490.12495
|
|
2095.0000 -79.80653 -76.77404 3.03249 1.97300 -77.05127 561.95602
|
|
2100.0000 -79.25720 -76.51114 2.74606 2.02469 -76.51941 603.52714
|
|
2105.0000 -79.71369 -77.42081 2.29288 1.97628 -77.01745 576.72155
|
|
2110.0000 -79.49153 -77.11518 2.37636 1.93315 -77.46126 540.90370
|
|
2115.0000 -79.60676 -77.72015 1.88661 1.93455 -77.44685 528.64988
|
|
2120.0000 -79.73163 -77.53799 2.19363 1.91686 -77.62877 548.97847
|
|
2125.0000 -79.50899 -76.87495 2.63404 1.95535 -77.23283 585.99675
|
|
2130.0000 -78.99445 -76.72085 2.27360 1.99867 -76.78711 593.05872
|
|
2135.0000 -79.02194 -76.44881 2.57312 2.05553 -76.20209 637.79824
|
|
2140.0000 -78.93249 -76.41690 2.51559 2.00203 -76.75260 591.80858
|
|
2145.0000 -79.50129 -77.17152 2.32977 1.99805 -76.79353 577.52753
|
|
2150.0000 -79.01143 -76.38544 2.62599 1.98388 -76.93927 564.87083
|
|
2155.0000 -79.08866 -77.02642 2.06224 2.00795 -76.69162 603.03961
|
|
2160.0000 -79.24111 -76.92523 2.31588 1.98367 -76.94147 560.18167
|
|
2165.0000 -79.33229 -77.20480 2.12749 1.99357 -76.83963 573.19827
|
|
2170.0000 -79.20515 -76.67726 2.52788 1.97092 -77.07260 559.35045
|
|
2175.0000 -79.97320 -77.89118 2.08202 1.94040 -77.38661 520.33330
|
|
2180.0000 -80.08580 -77.83599 2.24981 1.86848 -78.12661 465.01876
|
|
2185.0000 -79.77848 -77.09047 2.68801 1.93310 -77.46177 534.95793
|
|
2190.0000 -79.14555 -77.41765 1.72790 1.94333 -77.35650 550.22843
|
|
2195.0000 -80.07123 -77.85951 2.21172 1.90455 -77.75544 547.39189
|
|
2200.0000 -79.83642 -77.39776 2.43866 1.91434 -77.65477 528.40379
|
|
2205.0000 -79.52657 -77.14172 2.38485 1.97493 -77.03139 588.03823
|
|
2210.0000 -79.92403 -77.16933 2.75470 1.96152 -77.16936 562.43290
|
|
2215.0000 -79.64577 -77.48218 2.16359 1.96280 -77.15617 565.32894
|
|
2220.0000 -79.47918 -77.37145 2.10773 1.93731 -77.41842 531.73530
|
|
2225.0000 -79.10557 -76.87807 2.22749 1.97276 -77.05371 552.11652
|
|
2230.0000 -79.64294 -77.18103 2.46191 1.98081 -76.97085 572.54025
|
|
2235.0000 -80.10727 -77.08515 3.02211 1.96271 -77.15712 578.65235
|
|
2240.0000 -79.88876 -77.54399 2.34478 1.91862 -77.61071 531.31527
|
|
2245.0000 -78.77272 -76.38255 2.39017 1.95711 -77.21467 559.16279
|
|
2250.0000 -79.41971 -76.59951 2.82020 2.01131 -76.65707 598.40028
|
|
MELTING PROCESS: loop number 10 T-loop= 591.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 591.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.33485 2.74068 -0.42157
|
|
force_rgl> df(natom) 2.02553 -0.60157 1.39949
|
|
2255.0000 -78.63530 -76.23569 2.39961 2.01302 -76.63946 590.16355
|
|
2260.0000 -78.82118 -75.75951 3.06167 2.07354 -76.01685 642.82987
|
|
2265.0000 -79.26654 -77.14892 2.11762 2.01754 -76.59296 586.94860
|
|
2270.0000 -79.60999 -77.05366 2.55633 1.95456 -77.24093 555.71624
|
|
2275.0000 -79.14855 -76.63852 2.51003 2.00925 -76.67823 603.62813
|
|
2280.0000 -78.71146 -77.05733 1.65413 2.01091 -76.66119 561.86998
|
|
2285.0000 -79.61665 -77.02977 2.58688 2.00366 -76.73575 605.09943
|
|
2290.0000 -78.93789 -75.69495 3.24294 2.02716 -76.49398 626.86769
|
|
2295.0000 -79.09655 -76.82071 2.27584 2.05736 -76.18332 624.28415
|
|
2300.0000 -79.35790 -77.00067 2.35722 1.98153 -76.96345 562.61425
|
|
2305.0000 -79.53250 -76.85285 2.67965 2.01357 -76.63382 601.70183
|
|
2310.0000 -80.24370 -77.55520 2.68850 1.98503 -76.92749 531.36908
|
|
2315.0000 -80.16990 -77.53482 2.63509 1.94844 -77.30389 539.86432
|
|
2320.0000 -79.35217 -76.95326 2.39891 1.96130 -77.17157 507.14596
|
|
2325.0000 -79.45233 -77.31513 2.13720 1.95865 -77.19889 467.16059
|
|
2330.0000 -78.87385 -76.59787 2.27598 1.95821 -77.20341 544.64528
|
|
2335.0000 -79.51871 -76.92389 2.59482 1.97772 -77.00266 561.24617
|
|
2340.0000 -79.02089 -76.04597 2.97492 2.01622 -76.60656 594.85682
|
|
2345.0000 -79.76643 -76.69229 3.07414 2.04576 -76.30265 622.79046
|
|
2350.0000 -79.23234 -76.94552 2.28682 1.96075 -77.17726 552.27872
|
|
2355.0000 -79.63912 -77.50750 2.13162 1.91874 -77.60946 517.24679
|
|
2360.0000 -79.83724 -77.00677 2.83047 2.00961 -76.67454 618.58627
|
|
2365.0000 -79.61459 -76.86281 2.75178 1.97598 -77.02053 579.74404
|
|
2370.0000 -79.34087 -76.56460 2.77627 2.04443 -76.31630 651.14698
|
|
2375.0000 -79.22919 -76.92664 2.30254 1.99747 -76.79948 601.10010
|
|
2380.0000 -79.61113 -77.57025 2.04088 1.95987 -77.18628 581.61480
|
|
2385.0000 -79.42500 -77.01812 2.40688 1.94145 -77.37585 544.49886
|
|
2390.0000 -79.72060 -77.02489 2.69571 1.98151 -76.96367 582.58804
|
|
2395.0000 -80.06246 -78.01911 2.04335 1.93396 -77.45286 547.46835
|
|
2400.0000 -80.35552 -78.23780 2.11772 1.88484 -77.95825 479.41158
|
|
2405.0000 -79.58114 -77.95594 1.62520 1.90805 -77.71950 518.15718
|
|
2410.0000 -79.06490 -76.74487 2.32003 1.96244 -77.15992 548.77816
|
|
2415.0000 -79.84513 -77.83688 2.00825 1.97816 -76.99817 571.34353
|
|
2420.0000 -79.85508 -76.27251 3.58257 1.94677 -77.32111 541.19923
|
|
2425.0000 -79.30891 -77.02435 2.28455 2.04969 -76.26227 642.08397
|
|
2430.0000 -78.46734 -75.44119 3.02614 2.05185 -76.23998 672.41354
|
|
2435.0000 -78.99930 -76.72367 2.27563 2.08015 -75.94884 659.74285
|
|
2440.0000 -79.30800 -77.07728 2.23072 2.01462 -76.62299 602.41971
|
|
2445.0000 -79.89983 -77.29610 2.60373 1.99929 -76.78078 596.99886
|
|
2450.0000 -79.51927 -76.62040 2.89887 1.96787 -77.10400 573.94231
|
|
2455.0000 -79.75082 -77.37715 2.37367 1.95673 -77.21860 547.25813
|
|
2460.0000 -79.56636 -77.21232 2.35405 1.95856 -77.19984 567.40657
|
|
2465.0000 -79.88653 -77.05660 2.82992 1.98587 -76.91885 585.27992
|
|
2470.0000 -78.92634 -76.38790 2.53844 2.01683 -76.60032 617.75897
|
|
2475.0000 -79.47899 -76.97966 2.49933 2.03390 -76.42468 629.54091
|
|
2480.0000 -79.63462 -76.57666 3.05796 1.98287 -76.94965 592.38323
|
|
2485.0000 -78.95545 -76.93201 2.02344 1.97810 -76.99879 570.77040
|
|
2490.0000 -78.98498 -76.11064 2.87434 2.03749 -76.38770 638.32870
|
|
2495.0000 -78.28203 -75.82296 2.45907 2.04571 -76.30321 627.88838
|
|
2500.0000 -79.11804 -76.54611 2.57193 2.05386 -76.21928 608.26634
|
|
MELTING PROCESS: loop number 11 T-loop= 616.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 616.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.48853 -1.96656 -1.65956
|
|
force_rgl> df(natom) 5.62904 -3.45290 0.00281
|
|
2505.0000 -79.92521 -77.15282 2.77239 2.01115 -76.65870 599.72929
|
|
2510.0000 -79.44320 -77.11239 2.33080 1.97181 -77.06346 565.08846
|
|
2515.0000 -79.30363 -76.49487 2.80875 2.00669 -76.70464 578.54198
|
|
2520.0000 -78.70516 -76.00827 2.69690 2.03830 -76.37944 646.27828
|
|
2525.0000 -78.42394 -75.71069 2.71324 2.10406 -75.70282 679.51978
|
|
2530.0000 -78.28816 -75.36984 2.91831 2.05222 -76.23620 625.29548
|
|
2535.0000 -79.46852 -76.07858 3.38995 2.10962 -75.64563 677.54804
|
|
2540.0000 -78.78581 -75.84660 2.93921 2.04968 -76.26232 625.59678
|
|
2545.0000 -77.83549 -75.33791 2.49758 2.13124 -75.42325 675.50711
|
|
2550.0000 -79.53706 -76.86897 2.66809 2.05485 -76.20910 615.26358
|
|
2555.0000 -79.51325 -76.44435 3.06890 1.97508 -77.02984 581.92049
|
|
2560.0000 -79.07514 -76.56001 2.51512 1.98022 -76.97694 564.38205
|
|
2565.0000 -79.31215 -76.88122 2.43093 1.97007 -77.08137 568.41799
|
|
2570.0000 -79.44347 -76.59706 2.84641 2.02823 -76.48296 602.90456
|
|
2575.0000 -79.02100 -75.86738 3.15362 2.07038 -76.04938 658.48884
|
|
2580.0000 -79.17744 -76.21667 2.96077 2.07408 -76.01126 669.51081
|
|
2585.0000 -79.20307 -76.30528 2.89779 2.06081 -76.14777 637.11921
|
|
2590.0000 -79.04686 -76.15705 2.88981 2.04392 -76.32159 615.83248
|
|
2595.0000 -79.47633 -77.04862 2.42771 2.02683 -76.49738 604.37110
|
|
2600.0000 -79.12020 -76.86092 2.25928 2.01552 -76.61378 568.82263
|
|
2605.0000 -79.53194 -76.51224 3.01969 2.00448 -76.72738 612.21879
|
|
2610.0000 -79.37194 -76.33661 3.03532 2.02327 -76.53399 594.72242
|
|
2615.0000 -78.35516 -76.50396 1.85119 2.04414 -76.31934 609.57465
|
|
2620.0000 -79.35168 -76.65890 2.69279 2.02278 -76.53909 599.14787
|
|
2625.0000 -79.41779 -76.63625 2.78154 2.00091 -76.76404 598.16186
|
|
2630.0000 -78.85496 -75.86233 2.99263 2.06159 -76.13976 663.25657
|
|
2635.0000 -78.78078 -76.95268 1.82810 2.02801 -76.48530 583.02908
|
|
2640.0000 -79.05297 -76.27663 2.77635 2.00359 -76.73656 557.14269
|
|
2645.0000 -79.39285 -76.65080 2.74205 1.99642 -76.81030 599.65522
|
|
2650.0000 -79.85467 -77.23056 2.62411 1.97450 -77.03578 557.08132
|
|
2655.0000 -79.13446 -76.68371 2.45075 1.99942 -76.77944 591.07801
|
|
2660.0000 -79.47726 -76.82512 2.65214 1.99569 -76.81782 591.48946
|
|
2665.0000 -78.93899 -76.81068 2.12831 2.03674 -76.39541 664.60115
|
|
2670.0000 -79.58125 -77.35163 2.22961 1.95944 -77.19075 550.82091
|
|
2675.0000 -79.68194 -77.01995 2.66199 2.00793 -76.69187 597.62160
|
|
2680.0000 -79.38472 -77.16801 2.21671 1.93287 -77.46411 531.17488
|
|
2685.0000 -79.34663 -76.59587 2.75076 1.99886 -76.78521 582.41725
|
|
2690.0000 -78.96954 -76.33093 2.63861 2.04938 -76.26544 621.26721
|
|
2695.0000 -78.91256 -76.73050 2.18206 1.98225 -76.95607 539.82302
|
|
2700.0000 -79.05769 -76.45848 2.59921 2.03172 -76.44709 619.08773
|
|
2705.0000 -79.17169 -76.19218 2.97951 1.99659 -76.80857 576.63223
|
|
2710.0000 -79.06800 -76.66187 2.40612 2.04210 -76.34036 642.31007
|
|
2715.0000 -79.57993 -76.79655 2.78338 2.01700 -76.59858 594.89319
|
|
2720.0000 -79.85350 -76.70028 3.15321 1.97741 -77.00585 599.58029
|
|
2725.0000 -79.04666 -76.39335 2.65331 2.02907 -76.47433 613.50813
|
|
2730.0000 -79.80241 -77.29925 2.50315 2.00654 -76.70613 601.32942
|
|
2735.0000 -78.69865 -76.84545 1.85320 1.97334 -77.04771 586.36699
|
|
2740.0000 -78.87167 -76.38265 2.48902 1.98466 -76.93132 593.42983
|
|
2745.0000 -78.97783 -76.54907 2.42876 2.03533 -76.40999 666.80566
|
|
2750.0000 -78.89399 -76.15043 2.74355 2.05234 -76.23498 619.85243
|
|
MELTING PROCESS: loop number 12 T-loop= 641.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 641.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.45048 4.74996 -0.40130
|
|
force_rgl> df(natom) 2.77271 -0.24046 -0.55104
|
|
2755.0000 -78.06405 -75.76450 2.29954 2.07242 -76.02842 664.78396
|
|
2760.0000 -79.44570 -76.83508 2.61063 2.00030 -76.77037 563.75615
|
|
2765.0000 -79.44906 -77.22432 2.22473 1.99351 -76.84019 574.02231
|
|
2770.0000 -79.70205 -77.20305 2.49901 1.98678 -76.90946 587.08151
|
|
2775.0000 -80.00920 -77.27508 2.73411 1.94807 -77.30772 580.30571
|
|
2780.0000 -78.51921 -75.12633 3.39288 2.04726 -76.28723 652.89470
|
|
2785.0000 -77.64414 -74.63233 3.01181 2.22808 -74.42688 820.20777
|
|
2790.0000 -77.99918 -75.42581 2.57337 2.16423 -75.08383 714.75636
|
|
2795.0000 -78.83836 -75.63407 3.20428 2.12989 -75.43714 705.65530
|
|
2800.0000 -78.75578 -75.84782 2.90796 2.11221 -75.61896 711.07071
|
|
2805.0000 -79.26746 -77.43604 1.83143 1.99434 -76.83168 582.53692
|
|
2810.0000 -79.47854 -76.66462 2.81391 1.97935 -76.98594 566.54268
|
|
2815.0000 -78.55470 -76.40086 2.15384 2.02914 -76.47367 622.84822
|
|
2820.0000 -78.32975 -75.30386 3.02589 2.06034 -76.15268 663.88451
|
|
2825.0000 -78.92875 -76.27422 2.65453 2.05879 -76.16865 619.34388
|
|
2830.0000 -79.13768 -75.84080 3.29689 2.06880 -76.06564 654.51221
|
|
2835.0000 -79.45326 -76.70817 2.74509 2.05600 -76.19735 648.59035
|
|
2840.0000 -79.62029 -77.09343 2.52686 2.03060 -76.45865 596.76841
|
|
2845.0000 -78.61416 -75.89411 2.72005 2.01980 -76.56970 595.85491
|
|
2850.0000 -79.22964 -75.94066 3.28898 2.11495 -75.59080 686.41721
|
|
2855.0000 -78.93651 -76.25268 2.68382 2.03592 -76.40384 623.23898
|
|
2860.0000 -78.27682 -75.66822 2.60860 2.04858 -76.27362 652.37484
|
|
2865.0000 -78.43301 -75.38256 3.05045 2.11267 -75.61425 692.67788
|
|
2870.0000 -79.14116 -76.52951 2.61165 2.07079 -76.04513 636.23968
|
|
2875.0000 -78.53091 -75.93424 2.59666 2.07079 -76.04519 612.55257
|
|
2880.0000 -78.53855 -76.31042 2.22813 2.04352 -76.32573 597.58636
|
|
2885.0000 -78.78851 -75.90418 2.88433 2.10036 -75.74087 653.99998
|
|
2890.0000 -78.68302 -76.18149 2.50153 2.07661 -75.98522 656.00237
|
|
2895.0000 -78.68832 -76.13482 2.55351 2.06382 -76.11690 636.80877
|
|
2900.0000 -78.54835 -75.86373 2.68462 2.10209 -75.72310 694.93237
|
|
2905.0000 -78.28971 -75.73672 2.55300 2.09547 -75.79121 679.17110
|
|
2910.0000 -78.93379 -76.07259 2.86120 2.06793 -76.07458 657.37686
|
|
2915.0000 -79.07109 -76.26483 2.80625 2.05175 -76.24103 632.55404
|
|
2920.0000 -77.81726 -75.24649 2.57077 2.09028 -75.84464 657.56416
|
|
2925.0000 -78.64805 -75.90813 2.73993 2.13635 -75.37066 719.05825
|
|
2930.0000 -78.82434 -76.49477 2.32957 2.05353 -76.22271 615.64508
|
|
2935.0000 -78.95819 -76.50005 2.45814 2.00770 -76.69419 605.69896
|
|
2940.0000 -79.01218 -75.61569 3.39649 2.11534 -75.58683 691.64185
|
|
2945.0000 -78.97659 -75.56343 3.41316 2.11840 -75.55533 678.47965
|
|
2950.0000 -78.87408 -76.41488 2.45921 2.08044 -75.94585 637.42297
|
|
2955.0000 -78.14008 -76.33078 1.80930 2.03950 -76.36706 630.07600
|
|
2960.0000 -79.49227 -76.79034 2.70193 2.02669 -76.49887 613.82465
|
|
2965.0000 -79.18314 -77.03613 2.14701 2.03375 -76.42624 607.30297
|
|
2970.0000 -79.41920 -77.17570 2.24350 1.95559 -77.23031 545.95913
|
|
2975.0000 -78.87283 -77.14071 1.73212 1.99612 -76.81334 586.54123
|
|
2980.0000 -78.91487 -76.79117 2.12370 1.97007 -77.08139 581.99194
|
|
2985.0000 -78.94119 -76.52915 2.41204 2.01134 -76.65676 606.81046
|
|
2990.0000 -79.23323 -76.45315 2.78008 2.05076 -76.25118 654.38135
|
|
2995.0000 -79.71246 -76.98372 2.72874 2.03362 -76.42757 645.41382
|
|
3000.0000 -79.20173 -75.76969 3.43204 2.04099 -76.35174 648.89576
|
|
MELTING PROCESS: loop number 13 T-loop= 666.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 666.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.42338 2.29463 1.96341
|
|
force_rgl> df(natom) -0.59205 2.98455 2.98023
|
|
3005.0000 -79.30045 -76.25556 3.04489 2.06420 -76.11298 644.56978
|
|
3010.0000 -78.76849 -76.51824 2.25025 2.05080 -76.25076 686.88143
|
|
3015.0000 -79.51702 -76.52237 2.99465 2.02471 -76.51922 622.48313
|
|
3020.0000 -79.06146 -76.59427 2.46720 1.98032 -76.97593 575.91300
|
|
3025.0000 -79.48833 -76.85982 2.62852 2.00224 -76.75041 623.98126
|
|
3030.0000 -78.62302 -75.84630 2.77672 2.00638 -76.70782 604.78382
|
|
3035.0000 -78.92914 -75.99920 2.92995 2.05654 -76.19173 653.19995
|
|
3040.0000 -79.43939 -76.71533 2.72406 2.01161 -76.65397 594.88649
|
|
3045.0000 -79.14046 -76.31430 2.82616 2.03042 -76.46044 639.80887
|
|
3050.0000 -78.30586 -75.25473 3.05113 2.08153 -75.93460 673.69434
|
|
3055.0000 -77.61384 -74.56110 3.05274 2.21086 -74.60402 777.54354
|
|
3060.0000 -78.12048 -74.64759 3.47290 2.23088 -74.39806 779.57833
|
|
3065.0000 -78.02123 -74.42491 3.59632 2.23787 -74.32613 831.51946
|
|
3070.0000 -77.54452 -74.50958 3.03494 2.25623 -74.13727 830.45316
|
|
3075.0000 -79.33017 -75.93101 3.39916 2.18201 -74.90085 761.74525
|
|
3080.0000 -77.87435 -75.10002 2.77433 2.08683 -75.88009 668.82217
|
|
3085.0000 -77.74775 -75.20062 2.54713 2.08192 -75.93068 628.07955
|
|
3090.0000 -77.92164 -74.65392 3.26772 2.18916 -74.82727 734.28795
|
|
3095.0000 -77.94388 -75.42882 2.51506 2.16278 -75.09868 709.35581
|
|
3100.0000 -79.03985 -75.28931 3.75053 2.10954 -75.64648 657.02869
|
|
3105.0000 -78.73760 -75.83056 2.90704 2.13587 -75.37554 719.93513
|
|
3110.0000 -78.95385 -76.59896 2.35488 2.02655 -76.50028 622.55522
|
|
3115.0000 -78.47792 -76.21288 2.26503 2.00318 -76.74074 591.47299
|
|
3120.0000 -78.50536 -75.59245 2.91290 2.06024 -76.15368 653.73396
|
|
3125.0000 -78.66032 -76.34850 2.31182 2.06305 -76.12477 673.95106
|
|
3130.0000 -78.25287 -75.57897 2.67390 2.08418 -75.90735 656.84562
|
|
3135.0000 -78.29274 -75.53426 2.75847 2.17761 -74.94613 768.38154
|
|
3140.0000 -78.73540 -75.71770 3.01769 2.08473 -75.90169 670.57108
|
|
3145.0000 -78.63323 -75.66546 2.96777 2.09918 -75.75309 702.02764
|
|
3150.0000 -79.41390 -76.23559 3.17831 2.01511 -76.61802 642.74414
|
|
3155.0000 -78.76121 -75.35338 3.40784 2.11443 -75.59615 702.04036
|
|
3160.0000 -79.05618 -76.23469 2.82149 2.04280 -76.33310 630.54582
|
|
3165.0000 -78.43997 -75.46451 2.97546 2.05103 -76.24848 604.13308
|
|
3170.0000 -79.22330 -76.35667 2.86663 2.11361 -75.60463 725.21507
|
|
3175.0000 -79.68927 -77.23606 2.45321 2.04786 -76.28103 634.94557
|
|
3180.0000 -79.77008 -77.08349 2.68660 1.94178 -77.37242 537.96638
|
|
3185.0000 -79.49667 -76.94709 2.54958 1.96639 -77.11928 567.28333
|
|
3190.0000 -78.77937 -75.82519 2.95419 2.06597 -76.09472 667.50337
|
|
3195.0000 -78.32487 -76.13872 2.18615 2.06307 -76.12454 617.61037
|
|
3200.0000 -78.93053 -76.25680 2.67374 2.09402 -75.80612 693.02377
|
|
3205.0000 -79.00839 -75.62515 3.38323 2.04235 -76.33771 630.29537
|
|
3210.0000 -79.18444 -76.38609 2.79835 2.10318 -75.71195 702.43866
|
|
3215.0000 -78.01558 -75.45992 2.55565 2.06324 -76.12281 655.14486
|
|
3220.0000 -78.47316 -76.08969 2.38347 2.10573 -75.68570 664.78330
|
|
3225.0000 -78.95667 -76.88610 2.07057 2.00982 -76.67237 606.52087
|
|
3230.0000 -78.96139 -75.85375 3.10764 2.04077 -76.35396 631.32399
|
|
3235.0000 -77.91406 -75.59785 2.31621 2.09860 -75.75902 662.36626
|
|
3240.0000 -78.60539 -75.32946 3.27593 2.13344 -75.40055 708.03112
|
|
3245.0000 -78.03822 -74.75764 3.28058 2.15213 -75.20826 738.36244
|
|
3250.0000 -78.06991 -75.52009 2.54981 2.14504 -75.28128 756.08871
|
|
MELTING PROCESS: loop number 14 T-loop= 691.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 691.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.95197 2.59128 2.38543
|
|
force_rgl> df(natom) -2.09358 -2.18171 -0.49784
|
|
3255.0000 -78.84582 -76.15043 2.69538 2.05050 -76.25388 665.28128
|
|
3260.0000 -78.10372 -75.56397 2.53975 2.10820 -75.66021 696.15429
|
|
3265.0000 -79.22795 -76.42010 2.80785 2.09114 -75.83578 669.53931
|
|
3270.0000 -78.56304 -75.24039 3.32265 2.06514 -76.10329 648.46657
|
|
3275.0000 -77.99044 -75.35339 2.63705 2.16200 -75.10671 736.51801
|
|
3280.0000 -79.33027 -76.44619 2.88408 2.10995 -75.64229 679.12104
|
|
3285.0000 -78.58836 -76.10985 2.47851 2.06912 -76.06234 634.40346
|
|
3290.0000 -78.50697 -75.49686 3.01011 2.07739 -75.97719 619.63021
|
|
3295.0000 -78.91595 -76.07293 2.84301 2.09887 -75.75620 678.60040
|
|
3300.0000 -79.13708 -75.93152 3.20557 2.06800 -76.07385 661.60963
|
|
3305.0000 -78.51464 -75.46870 3.04594 2.13888 -75.34457 713.69040
|
|
3310.0000 -78.79616 -74.86695 3.92921 2.12045 -75.53423 722.56559
|
|
3315.0000 -78.50031 -75.71581 2.78451 2.16476 -75.07831 730.23964
|
|
3320.0000 -78.90373 -75.38755 3.51618 2.13438 -75.39095 744.27587
|
|
3325.0000 -78.59390 -76.19430 2.39960 2.10785 -75.66389 701.07795
|
|
3330.0000 -79.70935 -76.48792 3.22143 2.02780 -76.48747 643.87554
|
|
3335.0000 -79.23299 -76.54486 2.68813 2.04194 -76.34198 655.27861
|
|
3340.0000 -78.33718 -75.48110 2.85608 2.05697 -76.18737 632.11211
|
|
3345.0000 -78.18617 -74.90451 3.28166 2.17287 -74.99488 751.56903
|
|
3350.0000 -76.83574 -73.38274 3.45300 2.30296 -73.65650 860.96098
|
|
3355.0000 -78.18952 -75.53810 2.65142 2.21691 -74.54181 763.86995
|
|
3360.0000 -78.82807 -75.72872 3.09935 2.13284 -75.40675 708.16921
|
|
3365.0000 -78.93274 -75.81121 3.12154 2.14287 -75.30356 726.21688
|
|
3370.0000 -79.35342 -77.19620 2.15722 2.02923 -76.47276 630.21541
|
|
3375.0000 -79.03820 -76.13750 2.90070 2.00634 -76.70817 581.50617
|
|
3380.0000 -79.25459 -76.46897 2.78563 2.03825 -76.37992 599.44379
|
|
3385.0000 -79.07538 -76.24092 2.83447 2.04047 -76.35710 643.88950
|
|
3390.0000 -79.08486 -76.95354 2.13132 1.98605 -76.91694 585.07878
|
|
3395.0000 -78.84661 -75.91075 2.93586 2.04150 -76.34643 658.10100
|
|
3400.0000 -78.91238 -75.58797 3.32442 2.08679 -75.88048 716.32324
|
|
3405.0000 -76.90938 -73.84566 3.06371 2.25580 -74.14169 813.77725
|
|
3410.0000 -78.22752 -75.20268 3.02484 2.21899 -74.52044 773.59975
|
|
3415.0000 -78.40629 -75.90923 2.49706 2.11594 -75.58068 661.09304
|
|
3420.0000 -78.19471 -75.14165 3.05306 2.08535 -75.89538 625.46933
|
|
3425.0000 -77.86679 -74.39323 3.47356 2.16334 -75.09300 707.57726
|
|
3430.0000 -77.68789 -74.67030 3.01759 2.21692 -74.54168 752.60234
|
|
3435.0000 -78.11720 -75.50983 2.60737 2.16905 -75.03418 717.94899
|
|
3440.0000 -77.71790 -75.04276 2.67514 2.11190 -75.62217 693.82720
|
|
3445.0000 -78.86944 -74.78870 4.08075 2.19913 -74.72472 790.96119
|
|
3450.0000 -78.40167 -75.52384 2.87782 2.16563 -75.06939 714.86427
|
|
3455.0000 -77.87144 -75.17069 2.70075 2.13635 -75.37064 695.61514
|
|
3460.0000 -78.20901 -75.23081 2.97820 2.17285 -74.99508 762.77351
|
|
3465.0000 -79.03682 -75.44532 3.59150 2.15534 -75.17530 720.35725
|
|
3470.0000 -78.34926 -75.34097 3.00830 2.13718 -75.36214 735.46441
|
|
3475.0000 -78.12979 -75.12113 3.00866 2.14910 -75.23944 749.58899
|
|
3480.0000 -77.78768 -74.54927 3.23841 2.16862 -75.03862 770.13433
|
|
3485.0000 -78.14732 -74.43254 3.71478 2.26593 -74.03748 806.86904
|
|
3490.0000 -78.39050 -75.66785 2.72265 2.18948 -74.82405 787.95870
|
|
3495.0000 -78.85547 -76.30233 2.55313 2.11942 -75.54477 711.56972
|
|
3500.0000 -78.35934 -75.59314 2.76620 2.05208 -76.23761 626.38120
|
|
MELTING PROCESS: loop number 15 T-loop= 716.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 716.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.72705 -1.11558 2.15200
|
|
force_rgl> df(natom) -3.94935 -0.64011 3.60244
|
|
3505.0000 -77.24033 -74.80525 2.43508 2.16284 -75.09810 691.45395
|
|
3510.0000 -78.72445 -75.67030 3.05415 2.12468 -75.49069 696.34271
|
|
3515.0000 -78.93420 -75.16628 3.76792 2.12345 -75.50336 690.57436
|
|
3520.0000 -77.99184 -74.34836 3.64348 2.19023 -74.81631 780.64205
|
|
3525.0000 -78.26809 -74.70260 3.56549 2.18354 -74.88512 795.13788
|
|
3530.0000 -76.79393 -73.87652 2.91742 2.21829 -74.52763 791.61590
|
|
3535.0000 -77.80593 -74.08705 3.71888 2.28481 -73.84326 868.22730
|
|
3540.0000 -76.99397 -73.28286 3.71112 2.31926 -73.48881 844.13626
|
|
3545.0000 -78.20974 -74.97042 3.23932 2.26139 -74.08416 833.06272
|
|
3550.0000 -78.27130 -74.60013 3.67117 2.18667 -74.85294 748.82298
|
|
3555.0000 -78.02134 -74.44396 3.57738 2.21310 -74.58098 743.43118
|
|
3560.0000 -77.12530 -73.76560 3.35969 2.21089 -74.60370 812.35126
|
|
3565.0000 -78.70849 -75.67732 3.03117 2.19856 -74.73059 782.48794
|
|
3570.0000 -78.60235 -75.88278 2.71957 2.09819 -75.76328 689.03850
|
|
3575.0000 -77.96154 -75.01762 2.94392 2.13543 -75.38015 726.91430
|
|
3580.0000 -77.66118 -74.96969 2.69149 2.17564 -74.96636 703.55412
|
|
3585.0000 -76.93293 -73.96568 2.96726 2.15368 -75.19239 678.35014
|
|
3590.0000 -76.72489 -73.65854 3.06635 2.23516 -74.35404 736.28123
|
|
3595.0000 -78.44076 -75.21707 3.22369 2.21587 -74.55253 759.57339
|
|
3600.0000 -78.83197 -75.76740 3.06457 2.13297 -75.40546 720.79704
|
|
3605.0000 -78.85660 -76.28560 2.57101 2.04570 -76.30329 635.40638
|
|
3610.0000 -79.27422 -75.87140 3.40282 2.05731 -76.18382 663.09827
|
|
3615.0000 -78.37047 -75.78529 2.58518 2.08767 -75.87146 683.67010
|
|
3620.0000 -79.15518 -76.29728 2.85790 2.16477 -75.07829 766.96660
|
|
3625.0000 -78.39133 -75.61956 2.77178 2.09173 -75.82967 685.18855
|
|
3630.0000 -78.45949 -75.32550 3.13400 2.15892 -75.13845 787.82221
|
|
3635.0000 -79.09157 -75.17007 3.92151 2.17398 -74.98345 761.11791
|
|
3640.0000 -78.05475 -75.22498 2.82977 2.15731 -75.15499 733.34650
|
|
3645.0000 -78.24656 -75.32774 2.91882 2.15897 -75.13790 760.59321
|
|
3650.0000 -79.12101 -76.20940 2.91161 2.12204 -75.51788 692.72644
|
|
3655.0000 -78.76130 -76.00043 2.76087 2.11566 -75.58349 707.93479
|
|
3660.0000 -78.74908 -75.88049 2.86859 2.15376 -75.19152 744.28163
|
|
3665.0000 -78.72169 -75.90926 2.81243 2.09015 -75.84598 663.60869
|
|
3670.0000 -79.18483 -76.26132 2.92351 2.10353 -75.70830 643.33943
|
|
3675.0000 -78.54461 -75.07891 3.46570 2.08323 -75.91716 674.38427
|
|
3680.0000 -78.04712 -75.40150 2.64563 2.14983 -75.23200 743.72906
|
|
3685.0000 -78.91889 -76.03555 2.88334 2.13226 -75.41271 735.80377
|
|
3690.0000 -78.07743 -75.73582 2.34161 2.06334 -76.12182 645.06483
|
|
3695.0000 -78.47996 -74.99198 3.48798 2.16898 -75.03492 717.04631
|
|
3700.0000 -76.97693 -73.71516 3.26177 2.25219 -74.17885 786.97808
|
|
3705.0000 -77.52864 -74.10851 3.42014 2.23866 -74.31802 805.08930
|
|
3710.0000 -77.51428 -74.23439 3.27989 2.28340 -73.85778 814.49180
|
|
3715.0000 -77.20290 -73.81798 3.38492 2.29290 -73.76006 809.65775
|
|
3720.0000 -77.61171 -74.56188 3.04983 2.24565 -74.24609 812.68772
|
|
3725.0000 -79.20359 -76.17352 3.03007 2.14366 -75.29542 744.89123
|
|
3730.0000 -78.52711 -75.34910 3.17801 2.12272 -75.51082 718.63685
|
|
3735.0000 -77.95760 -74.93851 3.01909 2.13955 -75.33774 727.54667
|
|
3740.0000 -77.60784 -73.76604 3.84180 2.23265 -74.37989 792.52161
|
|
3745.0000 -77.70647 -74.68557 3.02090 2.19856 -74.73058 760.18700
|
|
3750.0000 -78.75654 -74.94795 3.80860 2.14106 -75.32219 762.97518
|
|
MELTING PROCESS: loop number 16 T-loop= 741.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 741.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.69843 -4.49672 -0.22088
|
|
force_rgl> df(natom) 0.70149 2.17889 -6.58983
|
|
3755.0000 -77.57360 -74.85970 2.71391 2.17745 -74.94783 766.14357
|
|
3760.0000 -78.04949 -74.22666 3.82283 2.25235 -74.17717 802.70590
|
|
3765.0000 -78.03403 -75.21547 2.81856 2.17983 -74.92332 747.04921
|
|
3770.0000 -78.17412 -74.99165 3.18247 2.14673 -75.26381 723.86018
|
|
3775.0000 -78.20056 -74.92928 3.27128 2.17920 -74.92975 780.83808
|
|
3780.0000 -78.95401 -76.37043 2.58358 2.10817 -75.66058 663.46032
|
|
3785.0000 -78.63277 -75.85854 2.77422 2.07008 -76.05240 641.93166
|
|
3790.0000 -77.93365 -74.96486 2.96878 2.11798 -75.55966 703.10416
|
|
3795.0000 -77.72516 -73.96223 3.76292 2.23708 -74.33429 776.55379
|
|
3800.0000 -78.30879 -75.37660 2.93219 2.20159 -74.69948 767.15798
|
|
3805.0000 -78.06445 -74.96085 3.10360 2.12316 -75.50634 703.10603
|
|
3810.0000 -78.38911 -75.89660 2.49251 2.14437 -75.28810 704.22024
|
|
3815.0000 -78.00636 -74.56695 3.43941 2.16743 -75.05092 723.04315
|
|
3820.0000 -77.96053 -74.59965 3.36088 2.21751 -74.53563 770.01316
|
|
3825.0000 -78.35758 -74.70184 3.65574 2.18280 -74.89280 745.19111
|
|
3830.0000 -78.63693 -75.07481 3.56211 2.16644 -75.06102 738.58794
|
|
3835.0000 -78.23337 -74.53586 3.69752 2.18053 -74.91610 743.80445
|
|
3840.0000 -78.23535 -74.06690 4.16845 2.21738 -74.53696 714.98276
|
|
3845.0000 -76.69769 -73.64327 3.05442 2.26498 -74.04727 859.35854
|
|
3850.0000 -77.25005 -74.07058 3.17947 2.27326 -73.96208 794.37296
|
|
3855.0000 -77.23853 -74.69129 2.54724 2.22969 -74.41034 775.64328
|
|
3860.0000 -78.12197 -74.97432 3.14765 2.20590 -74.65511 772.13897
|
|
3865.0000 -77.36015 -73.72520 3.63495 2.25336 -74.16685 827.92802
|
|
3870.0000 -77.26937 -73.44913 3.82023 2.27666 -73.92706 856.44873
|
|
3875.0000 -78.80525 -75.76539 3.03986 2.20705 -74.64322 768.45469
|
|
3880.0000 -77.94967 -75.43250 2.51718 2.11825 -75.55684 706.51163
|
|
3885.0000 -77.52538 -75.11965 2.40573 2.17411 -74.98211 759.82609
|
|
3890.0000 -77.18910 -74.37713 2.81198 2.17995 -74.92211 710.92606
|
|
3895.0000 -78.01039 -74.71857 3.29182 2.23457 -74.36015 801.20064
|
|
3900.0000 -77.80417 -75.24458 2.55959 2.20514 -74.66296 747.27678
|
|
3905.0000 -78.19835 -74.69642 3.50193 2.18990 -74.81967 722.15355
|
|
3910.0000 -77.77470 -74.68554 3.08916 2.20069 -74.70865 740.10290
|
|
3915.0000 -77.32902 -74.92544 2.40359 2.23352 -74.37096 758.46366
|
|
3920.0000 -77.55397 -74.41717 3.13681 2.22542 -74.45428 765.83089
|
|
3925.0000 -77.93496 -74.15569 3.77927 2.22137 -74.49592 819.57784
|
|
3930.0000 -76.93220 -74.37327 2.55893 2.24332 -74.27008 784.28615
|
|
3935.0000 -78.99540 -75.72107 3.27433 2.16177 -75.10915 697.94600
|
|
3940.0000 -78.72169 -75.69480 3.02689 2.09934 -75.75145 660.22066
|
|
3945.0000 -79.03536 -76.19449 2.84086 2.07251 -76.02742 670.11279
|
|
3950.0000 -78.29117 -75.10899 3.18218 2.14584 -75.27301 744.99466
|
|
3955.0000 -78.07006 -75.10655 2.96350 2.12808 -75.45570 706.32798
|
|
3960.0000 -77.73178 -74.18587 3.54591 2.22175 -74.49197 803.53892
|
|
3965.0000 -77.57350 -74.04918 3.52432 2.22326 -74.47647 784.18236
|
|
3970.0000 -78.35288 -75.00333 3.34955 2.23007 -74.40646 801.55166
|
|
3975.0000 -78.85834 -75.45737 3.40097 2.17515 -74.97151 700.82108
|
|
3980.0000 -78.94573 -76.31421 2.63152 2.05474 -76.21022 632.06449
|
|
3985.0000 -78.26541 -75.16091 3.10451 2.10242 -75.71973 668.98772
|
|
3990.0000 -78.68206 -75.62789 3.05417 2.10677 -75.67495 664.86502
|
|
3995.0000 -78.20439 -75.11080 3.09358 2.13229 -75.41240 696.42459
|
|
4000.0000 -77.69238 -74.90246 2.78992 2.17380 -74.98536 758.32200
|
|
MELTING PROCESS: loop number 17 T-loop= 766.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 766.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.49832 -2.85014 -3.54702
|
|
force_rgl> df(natom) 1.31090 -0.29104 1.40029
|
|
4005.0000 -78.71524 -75.73643 2.97881 2.15424 -75.18660 746.85415
|
|
4010.0000 -78.69058 -75.85003 2.84055 2.08580 -75.89075 676.89471
|
|
4015.0000 -77.18017 -73.91565 3.26452 2.18517 -74.86834 721.56655
|
|
4020.0000 -77.91355 -74.81232 3.10123 2.24575 -74.24509 834.37256
|
|
4025.0000 -77.58474 -74.51263 3.07211 2.22860 -74.42153 761.85250
|
|
4030.0000 -77.43267 -74.03409 3.39859 2.21679 -74.54308 771.83643
|
|
4035.0000 -77.89263 -74.49939 3.39324 2.29310 -73.75796 857.77801
|
|
4040.0000 -78.67477 -75.21092 3.46385 2.15721 -75.15605 780.71470
|
|
4045.0000 -79.22353 -76.10464 3.11888 2.11430 -75.59755 739.26875
|
|
4050.0000 -78.70654 -76.11033 2.59621 2.09311 -75.81549 689.15341
|
|
4055.0000 -78.59181 -76.12471 2.46709 2.10051 -75.73940 685.60627
|
|
4060.0000 -78.56049 -75.13567 3.42482 2.10337 -75.70992 669.95215
|
|
4065.0000 -77.99441 -74.23216 3.76225 2.16976 -75.02686 792.88510
|
|
4070.0000 -77.74219 -74.82272 2.91947 2.23241 -74.38234 814.40327
|
|
4075.0000 -77.65178 -74.52549 3.12629 2.18477 -74.87245 755.26127
|
|
4080.0000 -77.98079 -74.66628 3.31451 2.21692 -74.54172 816.86583
|
|
4085.0000 -77.83070 -73.91756 3.91314 2.27306 -73.96413 803.49281
|
|
4090.0000 -76.98035 -73.44900 3.53135 2.29684 -73.71950 861.64315
|
|
4095.0000 -78.21859 -75.12848 3.09011 2.22808 -74.42690 751.09169
|
|
4100.0000 -77.86663 -74.97094 2.89568 2.17654 -74.95712 735.34279
|
|
4105.0000 -77.47580 -74.46664 3.00917 2.17398 -74.98351 773.11937
|
|
4110.0000 -76.81285 -72.80036 4.01249 2.31062 -73.57770 882.69143
|
|
4115.0000 -76.54900 -72.34794 4.20106 2.41344 -72.51985 953.19521
|
|
4120.0000 -76.69140 -73.48464 3.20676 2.36039 -73.06567 889.17177
|
|
4125.0000 -77.72452 -74.67899 3.04552 2.30088 -73.67795 868.96907
|
|
4130.0000 -77.39969 -73.36606 4.03363 2.20365 -74.67821 796.03394
|
|
4135.0000 -78.17249 -73.87914 4.29336 2.23157 -74.39102 854.44180
|
|
4140.0000 -77.62799 -74.49243 3.13557 2.25653 -74.13420 812.76720
|
|
4145.0000 -78.22419 -74.28739 3.93680 2.22709 -74.43709 782.89473
|
|
4150.0000 -77.66096 -74.01447 3.64649 2.16672 -75.05822 757.04580
|
|
4155.0000 -78.01558 -75.14282 2.87275 2.20841 -74.62924 788.20121
|
|
4160.0000 -77.71687 -74.47305 3.24382 2.27110 -73.98429 829.00981
|
|
4165.0000 -76.81135 -74.08888 2.72247 2.29574 -73.73075 840.40296
|
|
4170.0000 -77.73979 -74.18808 3.55172 2.22970 -74.41021 812.05149
|
|
4175.0000 -77.61350 -74.62085 2.99265 2.21934 -74.51679 766.96129
|
|
4180.0000 -77.84154 -74.62412 3.21742 2.19961 -74.71985 746.31838
|
|
4185.0000 -77.68271 -74.54559 3.13712 2.18602 -74.85961 748.68590
|
|
4190.0000 -79.14497 -75.93646 3.20851 2.16973 -75.02723 734.48294
|
|
4195.0000 -77.76776 -75.35740 2.41036 2.12858 -75.45062 690.66261
|
|
4200.0000 -77.28669 -74.51300 2.77370 2.17034 -75.02091 717.11287
|
|
4205.0000 -78.33966 -74.78287 3.55679 2.17913 -74.93050 764.27830
|
|
4210.0000 -78.84126 -75.68512 3.15614 2.12587 -75.47848 696.02602
|
|
4215.0000 -78.09215 -75.68091 2.41124 2.09507 -75.79538 649.37955
|
|
4220.0000 -77.62587 -74.83910 2.78677 2.13356 -75.39932 677.90873
|
|
4225.0000 -77.14819 -74.42655 2.72164 2.23012 -74.40595 765.67667
|
|
4230.0000 -77.96520 -74.85100 3.11419 2.18845 -74.83460 742.64484
|
|
4235.0000 -78.94918 -74.72290 4.22629 2.20145 -74.70089 759.36687
|
|
4240.0000 -77.84904 -74.49768 3.35135 2.17175 -75.00649 754.31372
|
|
4245.0000 -78.24485 -74.77012 3.47472 2.23027 -74.40436 823.25500
|
|
4250.0000 -78.37861 -74.88721 3.49139 2.20892 -74.62400 781.25386
|
|
MELTING PROCESS: loop number 18 T-loop= 791.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 791.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.27296 3.34886 -2.88903
|
|
force_rgl> df(natom) 0.58409 0.36417 -0.37187
|
|
4255.0000 -76.57642 -73.57476 3.00166 2.32078 -73.47317 891.94700
|
|
4260.0000 -77.61431 -73.33069 4.28362 2.31683 -73.51382 869.13910
|
|
4265.0000 -78.25168 -74.75227 3.49941 2.31093 -73.57453 860.60819
|
|
4270.0000 -76.75578 -73.67511 3.08067 2.29349 -73.75390 848.45035
|
|
4275.0000 -77.22585 -74.05379 3.17206 2.30345 -73.65143 851.61190
|
|
4280.0000 -78.26780 -74.21845 4.04935 2.22264 -74.48290 816.42833
|
|
4285.0000 -76.41061 -73.09896 3.31165 2.28309 -73.86093 841.89407
|
|
4290.0000 -76.53985 -72.68369 3.85616 2.38478 -72.81469 870.69499
|
|
4295.0000 -77.26974 -74.03220 3.23755 2.31970 -73.48428 827.97436
|
|
4300.0000 -76.73110 -73.34695 3.38415 2.34736 -73.19972 867.25276
|
|
4305.0000 -76.61628 -73.92222 2.69406 2.35610 -73.10977 887.20596
|
|
4310.0000 -77.32138 -73.73931 3.58206 2.29081 -73.78156 804.18226
|
|
4315.0000 -77.53763 -74.66529 2.87234 2.24736 -74.22855 751.83096
|
|
4320.0000 -77.38928 -73.76298 3.62630 2.26276 -74.07015 833.40337
|
|
4325.0000 -77.29862 -73.97893 3.31969 2.21352 -74.57668 795.80530
|
|
4330.0000 -76.40577 -73.03169 3.37408 2.27251 -73.96976 825.27861
|
|
4335.0000 -76.34506 -72.94731 3.39775 2.35851 -73.08505 868.19327
|
|
4340.0000 -77.74597 -73.92102 3.82495 2.33272 -73.35038 869.07005
|
|
4345.0000 -76.20118 -72.74062 3.46056 2.31921 -73.48932 886.95009
|
|
4350.0000 -78.15528 -74.24098 3.91430 2.37159 -72.95038 960.68596
|
|
4355.0000 -77.37622 -73.76396 3.61226 2.26809 -74.01531 810.42734
|
|
4360.0000 -77.59252 -74.57917 3.01335 2.23414 -74.36460 794.50005
|
|
4365.0000 -78.13589 -74.02122 4.11466 2.30005 -73.68642 844.44291
|
|
4370.0000 -78.06129 -74.89240 3.16888 2.23646 -74.34068 797.65034
|
|
4375.0000 -78.00597 -74.39167 3.61430 2.17980 -74.92357 761.35718
|
|
4380.0000 -77.71354 -74.27319 3.44035 2.24471 -74.25581 804.74028
|
|
4385.0000 -78.34120 -74.29028 4.05092 2.17649 -74.95768 738.54265
|
|
4390.0000 -78.41377 -75.21234 3.20143 2.18388 -74.88168 770.28084
|
|
4395.0000 -78.10746 -75.00280 3.10466 2.16409 -75.08528 707.45074
|
|
4400.0000 -76.52241 -72.04415 4.47826 2.30407 -73.64510 873.22924
|
|
4405.0000 -77.10083 -73.50060 3.60022 2.41403 -72.51381 954.64173
|
|
4410.0000 -78.27951 -74.44541 3.83411 2.31053 -73.57866 879.74150
|
|
4415.0000 -78.01848 -74.37379 3.64469 2.25268 -74.17380 811.45136
|
|
4420.0000 -77.18600 -73.84751 3.33849 2.25557 -74.14408 829.62665
|
|
4425.0000 -77.93450 -74.98729 2.94721 2.23693 -74.33583 812.01850
|
|
4430.0000 -77.48980 -73.53319 3.95661 2.29214 -73.76783 845.65649
|
|
4435.0000 -77.32297 -73.94918 3.37380 2.30829 -73.60168 833.02672
|
|
4440.0000 -77.58009 -74.43394 3.14615 2.22418 -74.46701 810.57138
|
|
4445.0000 -78.23889 -74.47454 3.76435 2.24488 -74.25408 751.89114
|
|
4450.0000 -78.03897 -74.16123 3.87775 2.24154 -74.28837 810.52776
|
|
4455.0000 -78.45622 -74.92426 3.53196 2.17457 -74.97742 764.52837
|
|
4460.0000 -78.79966 -75.71737 3.08229 2.13275 -75.40770 694.94568
|
|
4465.0000 -77.59359 -73.05313 4.54046 2.25019 -74.19941 815.18542
|
|
4470.0000 -77.94804 -74.22624 3.72179 2.28585 -73.83256 829.97540
|
|
4475.0000 -77.91768 -75.27822 2.63947 2.16322 -75.09421 738.76154
|
|
4480.0000 -77.23655 -73.83392 3.40264 2.19087 -74.80977 739.84473
|
|
4485.0000 -77.47605 -74.62892 2.84713 2.24942 -74.20732 785.55405
|
|
4490.0000 -78.90336 -74.76079 4.14257 2.19385 -74.77909 756.75024
|
|
4495.0000 -77.49140 -73.72489 3.76651 2.28670 -73.82383 865.05717
|
|
4500.0000 -77.21973 -73.90748 3.31225 2.26919 -74.00396 856.87158
|
|
MELTING PROCESS: loop number 19 T-loop= 816.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 816.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.27716 -2.46403 -1.43007
|
|
force_rgl> df(natom) 1.42824 2.05867 -2.35121
|
|
4505.0000 -78.86591 -74.82569 4.04022 2.24014 -74.30285 831.32343
|
|
4510.0000 -77.59280 -73.67384 3.91896 2.25325 -74.16794 859.97741
|
|
4515.0000 -76.69418 -73.76840 2.92578 2.30827 -73.60187 883.21116
|
|
4520.0000 -77.26833 -73.32904 3.93929 2.33055 -73.37265 852.20086
|
|
4525.0000 -77.19379 -73.16369 4.03010 2.35855 -73.08457 911.73148
|
|
4530.0000 -78.51334 -75.27369 3.23964 2.26378 -74.05957 817.39345
|
|
4535.0000 -78.42484 -74.25334 4.17150 2.24371 -74.26613 789.63197
|
|
4540.0000 -78.28301 -75.24710 3.03591 2.20439 -74.67062 745.03554
|
|
4545.0000 -77.94106 -74.57826 3.36280 2.17701 -74.95237 731.07600
|
|
4550.0000 -77.76731 -74.74732 3.01999 2.19133 -74.80495 739.58220
|
|
4555.0000 -77.77114 -73.89390 3.87724 2.19926 -74.72344 760.93102
|
|
4560.0000 -77.67471 -74.13401 3.54071 2.31464 -73.53637 850.76535
|
|
4565.0000 -78.37313 -74.02235 4.35077 2.30453 -73.64037 891.27191
|
|
4570.0000 -77.16159 -73.28041 3.88118 2.31909 -73.49060 845.98465
|
|
4575.0000 -77.17849 -72.98093 4.19756 2.35278 -73.14394 907.74582
|
|
4580.0000 -77.46888 -73.91842 3.55045 2.28732 -73.81746 850.31657
|
|
4585.0000 -76.24378 -71.97300 4.27078 2.38136 -72.84994 925.54877
|
|
4590.0000 -76.68787 -72.88356 3.80432 2.49380 -71.69311 964.21790
|
|
4595.0000 -77.48057 -73.92627 3.55429 2.35331 -73.13853 886.79026
|
|
4600.0000 -77.41593 -73.07301 4.34292 2.31582 -73.52421 869.48609
|
|
4605.0000 -76.64814 -73.26022 3.38792 2.33840 -73.29193 858.41118
|
|
4610.0000 -78.43430 -74.28021 4.15409 2.28594 -73.83161 840.60181
|
|
4615.0000 -76.97502 -73.43990 3.53512 2.33886 -73.28720 885.24604
|
|
4620.0000 -77.54752 -73.70182 3.84570 2.34187 -73.25619 888.78620
|
|
4625.0000 -78.57637 -75.30456 3.27181 2.24833 -74.21853 807.57546
|
|
4630.0000 -78.05342 -74.26952 3.78390 2.18257 -74.89517 773.17936
|
|
4635.0000 -78.16958 -74.80161 3.36797 2.25348 -74.16559 801.94406
|
|
4640.0000 -77.59091 -74.43325 3.15766 2.18883 -74.83069 724.10547
|
|
4645.0000 -77.71414 -74.02193 3.69221 2.26181 -74.07982 811.83724
|
|
4650.0000 -78.84755 -75.96470 2.88284 2.16960 -75.02858 742.51463
|
|
4655.0000 -78.17083 -74.90529 3.26554 2.13575 -75.37683 732.03488
|
|
4660.0000 -76.73812 -73.49199 3.24612 2.23071 -74.39988 801.61300
|
|
4665.0000 -77.95824 -74.48443 3.47381 2.32552 -73.42441 874.68189
|
|
4670.0000 -76.65759 -72.90469 3.75289 2.31365 -73.54652 836.17931
|
|
4675.0000 -76.44185 -73.89455 2.54730 2.33553 -73.32139 877.63727
|
|
4680.0000 -78.16352 -75.02388 3.13964 2.23701 -74.33497 785.15988
|
|
4685.0000 -77.17199 -74.36820 2.80379 2.24471 -74.25584 828.98720
|
|
4690.0000 -78.14090 -74.59628 3.54463 2.21117 -74.60089 788.08153
|
|
4695.0000 -77.85872 -74.51005 3.34867 2.21368 -74.57506 773.67160
|
|
4700.0000 -76.71620 -72.63031 4.08590 2.29086 -73.78102 866.34760
|
|
4705.0000 -77.12383 -73.14124 3.98259 2.36854 -72.98178 891.32297
|
|
4710.0000 -77.08396 -72.76713 4.31684 2.37807 -72.88376 939.15482
|
|
4715.0000 -77.04525 -73.50745 3.53780 2.37325 -72.93333 918.72636
|
|
4720.0000 -77.55227 -73.44459 4.10768 2.31021 -73.58194 850.29768
|
|
4725.0000 -77.81529 -74.77161 3.04369 2.24335 -74.26979 807.82112
|
|
4730.0000 -77.94669 -73.59962 4.34706 2.25705 -74.12885 808.69051
|
|
4735.0000 -77.90465 -74.35701 3.54763 2.33143 -73.36364 865.91529
|
|
4740.0000 -77.76237 -74.69640 3.06598 2.22365 -74.47249 737.95268
|
|
4745.0000 -77.88357 -73.64906 4.23451 2.27310 -73.96367 813.77830
|
|
4750.0000 -77.75011 -75.11881 2.63130 2.21461 -74.56548 797.28694
|
|
MELTING PROCESS: loop number 20 T-loop= 841.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 841.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.49555 2.83034 0.43473
|
|
force_rgl> df(natom) -3.09131 -4.62384 -4.16844
|
|
4755.0000 -77.84831 -73.84623 4.00208 2.24502 -74.25266 825.68282
|
|
4760.0000 -77.13557 -72.77742 4.35815 2.34773 -73.19591 913.75370
|
|
4765.0000 -76.64929 -72.22674 4.42255 2.41812 -72.47176 945.53628
|
|
4770.0000 -77.36306 -73.74538 3.61768 2.32189 -73.46179 816.46656
|
|
4775.0000 -77.25819 -74.14493 3.11326 2.29955 -73.69160 858.29195
|
|
4780.0000 -76.96782 -73.36134 3.60648 2.34124 -73.26269 930.37406
|
|
4785.0000 -77.07019 -74.00343 3.06676 2.30992 -73.58488 884.10960
|
|
4790.0000 -77.11763 -73.67861 3.43903 2.31138 -73.56992 863.75284
|
|
4795.0000 -77.14135 -73.38824 3.75311 2.31614 -73.52093 919.87825
|
|
4800.0000 -77.31737 -73.69343 3.62394 2.31777 -73.50418 862.70937
|
|
4805.0000 -77.37688 -73.78094 3.59594 2.24836 -74.21824 826.74093
|
|
4810.0000 -76.24966 -72.40818 3.84148 2.42982 -72.35133 979.83473
|
|
4815.0000 -77.16973 -73.17368 3.99605 2.39798 -72.67894 931.96013
|
|
4820.0000 -77.49326 -73.37602 4.11724 2.36738 -72.99377 921.92390
|
|
4825.0000 -77.60634 -73.87229 3.73405 2.32230 -73.45756 875.68130
|
|
4830.0000 -77.90051 -74.90520 2.99531 2.23331 -74.37310 788.64293
|
|
4835.0000 -76.92600 -73.09207 3.83393 2.24118 -74.29208 782.34248
|
|
4840.0000 -76.37587 -72.97200 3.40387 2.35109 -73.16138 907.47988
|
|
4845.0000 -76.90632 -73.15080 3.75552 2.36355 -73.03319 903.99511
|
|
4850.0000 -78.17405 -74.56289 3.61116 2.26981 -73.99760 844.64624
|
|
4855.0000 -78.14907 -74.70501 3.44406 2.22296 -74.47958 798.52728
|
|
4860.0000 -77.83596 -74.95701 2.87895 2.19628 -74.75405 771.40845
|
|
4865.0000 -78.04536 -75.12808 2.91728 2.13782 -75.35548 712.94164
|
|
4870.0000 -77.49473 -74.13331 3.36142 2.21091 -74.60356 760.67633
|
|
4875.0000 -78.20267 -74.29142 3.91125 2.23127 -74.39410 764.31420
|
|
4880.0000 -77.10846 -72.99368 4.11478 2.27575 -73.93649 833.67685
|
|
4885.0000 -76.99225 -73.28993 3.70233 2.35436 -73.12772 923.70721
|
|
4890.0000 -78.21288 -74.43673 3.77616 2.30484 -73.63715 858.30150
|
|
4895.0000 -78.27091 -74.32734 3.94357 2.22429 -74.46593 818.22693
|
|
4900.0000 -77.68343 -73.64218 4.04125 2.23633 -74.34205 857.73956
|
|
4905.0000 -77.58630 -75.03425 2.55204 2.27388 -73.95570 818.78338
|
|
4910.0000 -78.43022 -75.11121 3.31902 2.18704 -74.84910 776.86615
|
|
4915.0000 -78.43956 -74.84698 3.59258 2.16723 -75.05295 759.69549
|
|
4920.0000 -78.45273 -75.55806 2.89467 2.14666 -75.26459 762.86131
|
|
4925.0000 -77.32797 -73.57258 3.75539 2.17788 -74.94336 758.07963
|
|
4930.0000 -78.98694 -74.37855 4.60840 2.24583 -74.24429 795.76255
|
|
4935.0000 -78.37391 -75.02974 3.34416 2.19695 -74.74720 740.38052
|
|
4940.0000 -77.23227 -74.53720 2.69507 2.13750 -75.35878 710.66164
|
|
4945.0000 -77.34963 -74.12444 3.22519 2.22483 -74.46033 746.64756
|
|
4950.0000 -76.13469 -73.13789 2.99680 2.36217 -73.04738 900.57744
|
|
4955.0000 -76.53088 -72.95997 3.57091 2.40722 -72.58388 956.27548
|
|
4960.0000 -77.39703 -72.88744 4.50960 2.37766 -72.88799 959.83565
|
|
4965.0000 -76.50374 -72.60379 3.89996 2.36599 -73.00806 868.73518
|
|
4970.0000 -77.78942 -73.95664 3.83277 2.34036 -73.27174 881.54630
|
|
4975.0000 -77.64054 -73.91161 3.72893 2.22137 -74.49596 741.31432
|
|
4980.0000 -77.34018 -73.68826 3.65192 2.30185 -73.66790 821.22685
|
|
4985.0000 -77.42560 -74.20437 3.22123 2.30202 -73.66615 833.26501
|
|
4990.0000 -78.09474 -74.25610 3.83864 2.19553 -74.76179 760.01951
|
|
4995.0000 -77.14035 -73.94926 3.19109 2.26690 -74.02746 828.07881
|
|
5000.0000 -78.23272 -74.80618 3.42654 2.24864 -74.21539 815.73556
|
|
MELTING PROCESS: loop number 21 T-loop= 866.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 866.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.98634 -0.85425 -0.26921
|
|
force_rgl> df(natom) 3.04454 0.88793 -0.66649
|
|
5005.0000 -77.80096 -75.06600 2.73497 2.18490 -74.87111 746.83770
|
|
5010.0000 -76.80213 -73.42706 3.37507 2.27778 -73.91552 842.52693
|
|
5015.0000 -78.48603 -74.84507 3.64096 2.30260 -73.66021 855.95167
|
|
5020.0000 -77.65316 -73.65331 3.99986 2.22885 -74.41900 794.63949
|
|
5025.0000 -78.66059 -75.09188 3.56871 2.22859 -74.42163 788.80357
|
|
5030.0000 -77.98882 -74.46153 3.52729 2.23834 -74.32135 816.00522
|
|
5035.0000 -77.30252 -73.69599 3.60653 2.23597 -74.34570 808.77498
|
|
5040.0000 -75.84851 -72.69674 3.15177 2.35504 -73.12070 897.13611
|
|
5045.0000 -77.29945 -74.25486 3.04459 2.26732 -74.02315 799.88298
|
|
5050.0000 -78.30235 -75.40445 2.89789 2.15222 -75.20739 714.20658
|
|
5055.0000 -78.99678 -75.28102 3.71576 2.14632 -75.26802 760.80621
|
|
5060.0000 -78.77837 -75.71366 3.06470 2.11686 -75.57121 702.33031
|
|
5065.0000 -77.51454 -73.66657 3.84797 2.20319 -74.68292 837.18940
|
|
5070.0000 -77.43052 -73.93384 3.49668 2.29592 -73.72892 844.85418
|
|
5075.0000 -77.60729 -73.07259 4.53470 2.25271 -74.17350 846.04778
|
|
5080.0000 -77.75378 -73.94547 3.80831 2.26749 -74.02146 806.80747
|
|
5085.0000 -78.37021 -74.50484 3.86537 2.18912 -74.82768 749.94932
|
|
5090.0000 -77.36974 -73.21176 4.15798 2.32840 -73.39478 836.49081
|
|
5095.0000 -76.50939 -72.57272 3.93666 2.37026 -72.96406 916.68454
|
|
5100.0000 -77.03032 -72.78261 4.24772 2.35837 -73.08644 921.30573
|
|
5105.0000 -77.98612 -73.61038 4.37575 2.33950 -73.28061 910.28376
|
|
5110.0000 -77.63726 -73.79688 3.84039 2.27508 -73.94331 827.95121
|
|
5115.0000 -76.60846 -73.01572 3.59274 2.30570 -73.62830 829.05933
|
|
5120.0000 -75.96833 -73.11169 2.85664 2.37693 -72.89553 944.95761
|
|
5125.0000 -76.95536 -73.52673 3.42862 2.39280 -72.73220 885.51493
|
|
5130.0000 -76.90044 -72.81363 4.08681 2.33694 -73.30693 884.15787
|
|
5135.0000 -77.33204 -73.26634 4.06570 2.39970 -72.66123 954.04435
|
|
5140.0000 -77.56368 -74.41632 3.14736 2.28456 -73.84577 858.05498
|
|
5145.0000 -76.93079 -74.12747 2.80332 2.27679 -73.92571 824.41765
|
|
5150.0000 -76.26185 -72.47255 3.78930 2.32752 -73.40384 854.93762
|
|
5155.0000 -77.01338 -73.30999 3.70339 2.34559 -73.21793 879.28065
|
|
5160.0000 -77.57047 -73.60424 3.96623 2.30196 -73.66675 824.48474
|
|
5165.0000 -77.99945 -74.50645 3.49300 2.28825 -73.80783 827.61243
|
|
5170.0000 -77.70013 -74.31110 3.38903 2.21466 -74.56492 773.66886
|
|
5175.0000 -77.96516 -73.87033 4.09483 2.28703 -73.82038 816.64255
|
|
5180.0000 -76.71295 -72.71192 4.00103 2.24608 -74.24173 820.06961
|
|
5185.0000 -76.79506 -73.40231 3.39275 2.36139 -73.05539 867.15896
|
|
5190.0000 -77.59205 -73.12985 4.46221 2.33188 -73.35895 891.69359
|
|
5195.0000 -76.96101 -72.39672 4.56429 2.38573 -72.80500 916.78380
|
|
5200.0000 -75.43477 -71.53576 3.89901 2.47760 -71.85972 1011.88539
|
|
5205.0000 -76.29679 -72.48928 3.80751 2.49898 -71.63979 961.12934
|
|
5210.0000 -75.52944 -70.68608 4.84336 2.49092 -71.72276 992.16984
|
|
5215.0000 -77.40781 -73.23222 4.17560 2.52580 -71.36384 1043.08716
|
|
5220.0000 -77.04267 -74.57957 2.46310 2.24722 -74.22997 807.96181
|
|
5225.0000 -78.41021 -75.10177 3.30844 2.21819 -74.52865 811.48890
|
|
5230.0000 -78.29253 -75.27328 3.01925 2.16566 -75.06906 752.37370
|
|
5235.0000 -77.80592 -74.37631 3.42960 2.17660 -74.95654 766.17919
|
|
5240.0000 -76.78199 -72.55279 4.22920 2.28678 -73.82293 819.83549
|
|
5245.0000 -77.41489 -71.80530 5.60959 2.32785 -73.40046 905.43119
|
|
5250.0000 -76.58682 -73.36010 3.22672 2.39161 -72.74447 958.63942
|
|
MELTING PROCESS: loop number 22 T-loop= 891.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 891.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.03347 0.76209 0.30499
|
|
force_rgl> df(natom) -0.11788 3.14666 -5.07335
|
|
5255.0000 -77.12576 -73.02367 4.10208 2.38134 -72.85011 934.88021
|
|
5260.0000 -75.24050 -71.70750 3.53300 2.36827 -72.98463 878.00449
|
|
5265.0000 -76.95878 -73.32113 3.63765 2.45073 -72.13624 909.62001
|
|
5270.0000 -77.81401 -74.07483 3.73918 2.32558 -73.42376 857.81979
|
|
5275.0000 -77.28230 -73.01935 4.26295 2.28946 -73.79536 847.13601
|
|
5280.0000 -76.43194 -71.77286 4.65908 2.42495 -72.40141 980.40452
|
|
5285.0000 -76.50190 -72.76954 3.73235 2.42590 -72.39167 966.43129
|
|
5290.0000 -76.28616 -72.57459 3.71157 2.37569 -72.90826 915.34205
|
|
5295.0000 -77.70567 -74.75190 2.95378 2.27851 -73.90810 815.00907
|
|
5300.0000 -76.99028 -73.80391 3.18637 2.24467 -74.25621 799.09812
|
|
5305.0000 -76.80702 -73.44764 3.35938 2.36309 -73.03785 887.78109
|
|
5310.0000 -76.73368 -73.30848 3.42520 2.30870 -73.59741 843.28808
|
|
5315.0000 -78.17836 -74.80797 3.37038 2.31398 -73.54312 793.84658
|
|
5320.0000 -76.67321 -73.95441 2.71880 2.25229 -74.17785 816.06992
|
|
5325.0000 -77.50244 -73.22983 4.27261 2.23104 -74.39643 807.03367
|
|
5330.0000 -76.71828 -72.84998 3.86831 2.38374 -72.82546 892.99795
|
|
5335.0000 -76.79075 -73.42233 3.36843 2.36562 -73.01182 919.17412
|
|
5340.0000 -77.27470 -73.58959 3.68511 2.36058 -73.06371 936.81637
|
|
5345.0000 -76.40015 -73.11110 3.28905 2.32841 -73.39465 879.80237
|
|
5350.0000 -77.55161 -73.61547 3.93614 2.33860 -73.28979 878.70436
|
|
5355.0000 -78.15021 -73.63647 4.51374 2.32651 -73.41423 908.44148
|
|
5360.0000 -76.80637 -73.57224 3.23413 2.28935 -73.79654 871.72827
|
|
5365.0000 -77.39165 -73.88778 3.50386 2.33980 -73.27750 913.26009
|
|
5370.0000 -77.81126 -74.58460 3.22666 2.26108 -74.08740 810.34009
|
|
5375.0000 -77.12917 -74.20624 2.92293 2.25632 -74.13637 832.61179
|
|
5380.0000 -77.48725 -73.77310 3.71415 2.23546 -74.35094 772.28217
|
|
5385.0000 -77.03939 -72.81395 4.22544 2.36354 -73.03328 878.28292
|
|
5390.0000 -77.52853 -73.66934 3.85919 2.31317 -73.55144 847.28531
|
|
5395.0000 -78.25165 -73.85707 4.39457 2.33007 -73.37755 906.18143
|
|
5400.0000 -77.35265 -72.30570 5.04695 2.33861 -73.28978 922.68789
|
|
5405.0000 -77.22837 -73.15358 4.07479 2.34913 -73.18153 924.65840
|
|
5410.0000 -76.12391 -71.71956 4.40435 2.46214 -72.01882 1009.87836
|
|
5415.0000 -77.17499 -72.61134 4.56365 2.39226 -72.73780 927.75566
|
|
5420.0000 -77.99610 -73.63802 4.35808 2.35411 -73.13024 904.34373
|
|
5425.0000 -77.84607 -73.95345 3.89262 2.24977 -74.20377 816.59327
|
|
5430.0000 -77.77507 -73.66444 4.11063 2.32375 -73.44261 875.70063
|
|
5435.0000 -77.52401 -73.14346 4.38055 2.30869 -73.59760 860.76357
|
|
5440.0000 -75.80860 -70.58235 5.22625 2.46992 -71.93878 990.60512
|
|
5445.0000 -76.94566 -71.84675 5.09891 2.51030 -71.52336 1072.18008
|
|
5450.0000 -77.93071 -74.26408 3.66663 2.39826 -72.67600 972.70340
|
|
5455.0000 -77.81425 -74.36337 3.45088 2.28695 -73.82124 864.97267
|
|
5460.0000 -76.44287 -71.88075 4.56213 2.38826 -72.77892 956.75335
|
|
5465.0000 -76.41942 -72.11274 4.30668 2.39741 -72.68474 950.23470
|
|
5470.0000 -76.36934 -72.37040 3.99894 2.47414 -71.89541 1044.23699
|
|
5475.0000 -77.48555 -73.05429 4.43125 2.32235 -73.45698 872.93441
|
|
5480.0000 -78.10968 -74.06973 4.03995 2.31321 -73.55104 904.77778
|
|
5485.0000 -76.87810 -74.29120 2.58690 2.24868 -74.21497 801.34322
|
|
5490.0000 -77.54696 -72.92239 4.62457 2.31307 -73.55252 919.15970
|
|
5495.0000 -76.49912 -72.54758 3.95154 2.41290 -72.52544 951.63547
|
|
5500.0000 -76.97332 -73.13856 3.83475 2.32452 -73.43472 861.64966
|
|
MELTING PROCESS: loop number 23 T-loop= 916.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 916.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.85613 3.40042 0.17828
|
|
force_rgl> df(natom) -1.72509 -2.12253 0.38877
|
|
5505.0000 -77.81685 -73.48796 4.32888 2.30447 -73.64101 874.83905
|
|
5510.0000 -77.43416 -73.40163 4.03253 2.31252 -73.55820 853.61348
|
|
5515.0000 -76.22506 -73.17080 3.05426 2.39863 -72.67218 925.53038
|
|
5520.0000 -76.66906 -72.87448 3.79458 2.41503 -72.50348 966.35704
|
|
5525.0000 -77.56099 -73.42764 4.13334 2.34882 -73.18473 894.65446
|
|
5530.0000 -76.43071 -73.36442 3.06629 2.30789 -73.60581 835.80194
|
|
5535.0000 -76.74348 -72.44939 4.29408 2.41451 -72.50885 943.42439
|
|
5540.0000 -76.62080 -72.59463 4.02617 2.45005 -72.14322 991.28502
|
|
5545.0000 -77.36266 -73.81547 3.54719 2.36516 -73.01663 866.73018
|
|
5550.0000 -77.31292 -73.56277 3.75014 2.27843 -73.90891 821.81108
|
|
5555.0000 -77.46388 -72.67752 4.78636 2.30775 -73.60725 798.72867
|
|
5560.0000 -77.37317 -73.07505 4.29812 2.35570 -73.11393 886.79910
|
|
5565.0000 -77.01763 -73.74829 3.26935 2.33967 -73.27884 902.05672
|
|
5570.0000 -76.73413 -73.05223 3.68189 2.31979 -73.48331 866.21026
|
|
5575.0000 -77.71286 -73.61812 4.09474 2.28004 -73.89231 802.12635
|
|
5580.0000 -77.27943 -74.09254 3.18689 2.25230 -74.17775 812.24735
|
|
5585.0000 -76.75597 -71.75236 5.00361 2.36479 -73.02036 926.82226
|
|
5590.0000 -75.83022 -71.77836 4.05185 2.53303 -71.28950 1068.77619
|
|
5595.0000 -76.02536 -72.45827 3.56709 2.45435 -72.09901 975.09197
|
|
5600.0000 -76.59900 -72.72607 3.87292 2.40342 -72.62293 934.52959
|
|
5605.0000 -75.12188 -70.99664 4.12523 2.43791 -72.26811 967.78950
|
|
5610.0000 -75.26502 -71.33278 3.93224 2.57704 -70.83672 1063.34836
|
|
5615.0000 -75.68353 -72.12592 3.55761 2.47799 -71.85576 970.82549
|
|
5620.0000 -77.61842 -74.01993 3.59848 2.35760 -73.09439 912.48815
|
|
5625.0000 -77.37068 -73.40104 3.96964 2.27911 -73.90193 854.84744
|
|
5630.0000 -76.11967 -72.38194 3.73773 2.39438 -72.71593 942.37682
|
|
5635.0000 -75.68665 -71.84119 3.84546 2.48948 -71.73758 1021.70303
|
|
5640.0000 -76.21433 -72.35456 3.85977 2.43942 -72.25252 998.70501
|
|
5645.0000 -77.11693 -72.72628 4.39066 2.43718 -72.27564 982.65491
|
|
5650.0000 -75.87919 -71.98667 3.89253 2.47988 -71.83627 1013.28422
|
|
5655.0000 -77.32737 -73.64578 3.68158 2.42539 -72.39697 1001.47425
|
|
5660.0000 -76.77419 -72.54335 4.23085 2.33492 -73.32769 893.77159
|
|
5665.0000 -76.73964 -72.78951 3.95013 2.47831 -71.85247 988.86569
|
|
5670.0000 -76.00266 -72.76221 3.24045 2.39304 -72.72970 940.17517
|
|
5675.0000 -77.34004 -73.47446 3.86559 2.36336 -73.03507 907.40062
|
|
5680.0000 -77.36223 -73.91890 3.44333 2.30929 -73.59142 871.65804
|
|
5685.0000 -77.21523 -74.24552 2.96971 2.24755 -74.22660 820.93400
|
|
5690.0000 -76.24049 -72.64331 3.59719 2.34578 -73.21601 894.88454
|
|
5695.0000 -76.09357 -71.83446 4.25911 2.44649 -72.17981 967.87070
|
|
5700.0000 -77.10679 -73.57946 3.52733 2.33540 -73.32272 884.33127
|
|
5705.0000 -76.96050 -73.63814 3.32237 2.32246 -73.45593 881.26683
|
|
5710.0000 -77.31213 -73.45225 3.85988 2.24637 -74.23869 798.55571
|
|
5715.0000 -76.75727 -73.71127 3.04600 2.27837 -73.90947 845.75086
|
|
5720.0000 -76.65694 -72.73700 3.91994 2.30225 -73.66384 834.41642
|
|
5725.0000 -77.11111 -71.99772 5.11339 2.39256 -72.73469 920.76207
|
|
5730.0000 -76.67625 -72.89575 3.78050 2.46135 -72.02694 1035.14549
|
|
5735.0000 -75.51204 -70.94915 4.56290 2.48443 -71.78954 1007.18159
|
|
5740.0000 -76.99910 -72.65693 4.34217 2.46891 -71.94912 998.29073
|
|
5745.0000 -76.58098 -72.53229 4.04869 2.41988 -72.45364 971.53879
|
|
5750.0000 -75.07862 -71.80022 3.27840 2.44374 -72.20812 967.71412
|
|
MELTING PROCESS: loop number 24 T-loop= 941.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 941.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.26058 -1.79396 -2.59090
|
|
force_rgl> df(natom) -1.20749 1.43339 0.91622
|
|
5755.0000 -76.33165 -72.47070 3.86095 2.45539 -72.08825 989.73312
|
|
5760.0000 -76.31281 -71.74545 4.56736 2.44392 -72.20623 1005.45269
|
|
5765.0000 -76.66539 -73.29032 3.37507 2.41950 -72.45748 962.55437
|
|
5770.0000 -76.97681 -73.54036 3.43645 2.29884 -73.69892 820.19051
|
|
5775.0000 -76.77061 -72.28202 4.48859 2.33501 -73.32678 843.45055
|
|
5780.0000 -75.86053 -71.64505 4.21547 2.52683 -71.35326 1039.83792
|
|
5785.0000 -77.00958 -72.25639 4.75319 2.50086 -71.62044 1033.27128
|
|
5790.0000 -76.57690 -71.87513 4.70177 2.42723 -72.37800 935.64413
|
|
5795.0000 -76.60360 -72.52198 4.08162 2.41707 -72.48255 986.10739
|
|
5800.0000 -75.07309 -70.84243 4.23066 2.47516 -71.88485 996.93813
|
|
5805.0000 -75.29201 -71.89240 3.39961 2.60055 -70.59483 1059.16931
|
|
5810.0000 -77.14461 -72.51654 4.62807 2.43547 -72.29317 925.33804
|
|
5815.0000 -76.36222 -72.18692 4.17530 2.44223 -72.22361 949.45547
|
|
5820.0000 -76.11664 -72.05795 4.05869 2.48819 -71.75080 986.33552
|
|
5825.0000 -77.27352 -73.57325 3.70027 2.41427 -72.51137 997.45646
|
|
5830.0000 -76.52361 -73.05757 3.46604 2.36512 -73.01695 905.29835
|
|
5835.0000 -76.48998 -72.95278 3.53720 2.38863 -72.77516 950.67746
|
|
5840.0000 -77.29105 -73.86176 3.42929 2.35287 -73.14300 894.44409
|
|
5845.0000 -77.01741 -73.59195 3.42546 2.33493 -73.32760 878.76019
|
|
5850.0000 -77.84171 -74.78896 3.05276 2.22123 -74.49736 802.65987
|
|
5855.0000 -76.15509 -72.52183 3.63326 2.32763 -73.40265 870.23743
|
|
5860.0000 -76.18246 -72.21523 3.96723 2.43061 -72.34318 988.11456
|
|
5865.0000 -76.54407 -73.83690 2.70716 2.37141 -72.95231 927.53897
|
|
5870.0000 -75.91891 -72.39709 3.52181 2.29486 -73.73985 859.98274
|
|
5875.0000 -76.16056 -72.40559 3.75496 2.42340 -72.41744 949.57701
|
|
5880.0000 -77.07646 -73.57506 3.50141 2.30544 -73.63101 862.08091
|
|
5885.0000 -77.80815 -74.29472 3.51343 2.26948 -74.00092 805.47667
|
|
5890.0000 -77.55674 -73.33668 4.22006 2.31892 -73.49228 847.39199
|
|
5895.0000 -75.26535 -72.47594 2.78941 2.32353 -73.44484 840.71534
|
|
5900.0000 -76.88753 -72.75893 4.12860 2.40484 -72.60833 928.14830
|
|
5905.0000 -76.36491 -72.46450 3.90041 2.41992 -72.45323 907.83917
|
|
5910.0000 -76.67183 -72.11362 4.55821 2.43683 -72.27922 922.93948
|
|
5915.0000 -77.43189 -72.31290 5.11899 2.41917 -72.46092 920.28399
|
|
5920.0000 -76.11534 -71.96049 4.15484 2.41923 -72.46028 935.92026
|
|
5925.0000 -76.14783 -72.83852 3.30931 2.37094 -72.95708 901.85388
|
|
5930.0000 -76.64919 -72.53370 4.11549 2.44758 -72.16859 970.44426
|
|
5935.0000 -77.37473 -74.21759 3.15714 2.33774 -73.29868 914.14834
|
|
5940.0000 -77.94638 -74.33308 3.61330 2.29706 -73.71717 877.04541
|
|
5945.0000 -76.90939 -73.46237 3.44701 2.28697 -73.82106 866.28821
|
|
5950.0000 -76.28380 -72.26922 4.01457 2.39456 -72.71408 958.12303
|
|
5955.0000 -77.11226 -72.99547 4.11679 2.36873 -72.97985 918.56774
|
|
5960.0000 -76.73957 -73.11156 3.62801 2.33630 -73.31351 900.18711
|
|
5965.0000 -75.85862 -70.79602 5.06260 2.45399 -72.10264 995.02596
|
|
5970.0000 -77.10050 -71.81359 5.28691 2.56646 -70.94559 1099.06283
|
|
5975.0000 -76.10184 -72.50926 3.59259 2.47987 -71.83641 1003.17142
|
|
5980.0000 -75.80429 -70.60808 5.19621 2.51739 -71.45042 1031.44086
|
|
5985.0000 -75.86442 -71.70728 4.15714 2.56743 -70.93562 1089.11616
|
|
5990.0000 -74.85765 -71.27714 3.58051 2.53124 -71.30787 991.33013
|
|
5995.0000 -76.86737 -71.80914 5.05823 2.48384 -71.79557 1018.73599
|
|
6000.0000 -77.48958 -73.73623 3.75335 2.36560 -73.01202 900.99341
|
|
MELTING PROCESS: loop number 25 T-loop= 966.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 966.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.22175 -0.09168 -0.97663
|
|
force_rgl> df(natom) -1.98441 1.95577 1.73453
|
|
6005.0000 -75.66684 -71.87320 3.79364 2.40457 -72.61110 964.13604
|
|
6010.0000 -77.28120 -72.64435 4.63684 2.45393 -72.10325 996.82183
|
|
6015.0000 -76.73088 -73.29145 3.43943 2.34684 -73.20501 889.81634
|
|
6020.0000 -75.98513 -71.87960 4.10553 2.47566 -71.87970 998.54594
|
|
6025.0000 -76.27613 -71.89328 4.38286 2.47153 -71.92217 1025.63879
|
|
6030.0000 -76.12597 -71.95908 4.16689 2.48728 -71.76014 1027.71548
|
|
6035.0000 -76.29621 -72.28190 4.01431 2.44918 -72.15218 985.94032
|
|
6040.0000 -76.34692 -72.38270 3.96422 2.43914 -72.25541 963.20582
|
|
6045.0000 -77.17761 -73.14165 4.03596 2.43050 -72.34434 936.26240
|
|
6050.0000 -75.47030 -71.63628 3.83402 2.39185 -72.74201 881.55448
|
|
6055.0000 -76.35575 -72.58564 3.77012 2.47440 -71.89269 1009.51855
|
|
6060.0000 -75.80700 -70.79382 5.01318 2.47943 -71.84092 1009.02535
|
|
6065.0000 -75.33262 -69.48430 5.84832 2.60805 -70.51763 1134.08801
|
|
6070.0000 -75.15423 -70.33654 4.81769 2.68553 -69.72049 1186.94511
|
|
6075.0000 -75.73685 -71.20559 4.53126 2.53982 -71.21960 1071.15132
|
|
6080.0000 -76.39756 -72.98906 3.40851 2.45950 -72.04594 1006.86653
|
|
6085.0000 -76.00617 -72.41492 3.59125 2.41378 -72.51636 980.94811
|
|
6090.0000 -76.50453 -72.94416 3.56036 2.34800 -73.19316 870.04715
|
|
6095.0000 -77.25018 -72.83196 4.41823 2.39523 -72.70717 964.12910
|
|
6100.0000 -75.33668 -71.32435 4.01233 2.36934 -72.97358 919.84228
|
|
6105.0000 -74.85487 -71.20461 3.65026 2.55870 -71.02541 1098.86985
|
|
6110.0000 -75.22681 -71.54302 3.68380 2.52237 -71.39911 1024.93431
|
|
6115.0000 -74.31988 -68.09811 6.22177 2.73664 -69.19465 1240.71539
|
|
6120.0000 -75.48486 -71.05193 4.43293 2.74053 -69.15463 1215.81015
|
|
6125.0000 -75.29758 -70.48280 4.81478 2.55939 -71.01830 1084.27787
|
|
6130.0000 -76.70909 -71.64363 5.06546 2.53703 -71.24836 1089.44297
|
|
6135.0000 -75.72805 -70.70315 5.02490 2.54687 -71.14710 1110.34443
|
|
6140.0000 -75.16573 -69.91688 5.24885 2.58760 -70.72801 1125.83155
|
|
6145.0000 -74.40691 -68.48416 5.92275 2.74913 -69.06617 1299.77828
|
|
6150.0000 -74.21292 -69.31652 4.89640 2.74748 -69.08318 1203.00506
|
|
6155.0000 -75.93610 -71.20513 4.73098 2.64355 -70.15246 1124.98806
|
|
6160.0000 -75.97757 -70.71488 5.26269 2.60008 -70.59967 1082.94919
|
|
6165.0000 -77.27367 -72.18268 5.09099 2.53473 -71.27197 1095.74677
|
|
6170.0000 -76.66311 -72.62899 4.03412 2.44572 -72.18772 994.63797
|
|
6175.0000 -76.38249 -72.46888 3.91361 2.37676 -72.89726 942.06393
|
|
6180.0000 -76.88212 -72.55437 4.32775 2.40497 -72.60698 890.50091
|
|
6185.0000 -76.37484 -72.95249 3.42235 2.37422 -72.92340 902.70814
|
|
6190.0000 -75.13078 -71.48223 3.64854 2.37321 -72.93379 959.71370
|
|
6195.0000 -75.98189 -71.99330 3.98859 2.49921 -71.63740 1031.30275
|
|
6200.0000 -77.05299 -72.58460 4.46839 2.38042 -72.85960 949.83733
|
|
6205.0000 -76.51525 -71.70655 4.80870 2.46277 -72.01232 1003.23115
|
|
6210.0000 -77.31340 -72.86615 4.44726 2.44601 -72.18477 962.08588
|
|
6215.0000 -77.27691 -73.40312 3.87379 2.33968 -73.27870 922.15344
|
|
6220.0000 -76.61269 -72.34708 4.26561 2.37524 -72.91286 922.74972
|
|
6225.0000 -77.19279 -72.69826 4.49452 2.47165 -71.92094 1011.50947
|
|
6230.0000 -76.44964 -72.20531 4.24433 2.42192 -72.43263 975.28207
|
|
6235.0000 -75.61192 -71.58308 4.02884 2.46976 -71.94045 1016.73844
|
|
6240.0000 -76.53253 -71.67436 4.85817 2.50805 -71.54644 1005.61798
|
|
6245.0000 -76.90697 -73.84795 3.05902 2.39028 -72.75818 933.78568
|
|
6250.0000 -76.93757 -73.36787 3.56970 2.31997 -73.48155 900.74246
|
|
MELTING PROCESS: loop number 26 T-loop= 991.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 991.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.26160 -3.76555 3.39345
|
|
force_rgl> df(natom) 0.06084 -2.77661 -5.23831
|
|
6255.0000 -76.08153 -71.77540 4.30613 2.31730 -73.50893 815.65379
|
|
6260.0000 -76.96916 -71.83411 5.13505 2.47071 -71.93066 983.74777
|
|
6265.0000 -75.60458 -71.48858 4.11600 2.47188 -71.91865 1036.07379
|
|
6270.0000 -77.20709 -71.55686 5.65023 2.49032 -71.72889 1031.44060
|
|
6275.0000 -75.87384 -71.31236 4.56148 2.47963 -71.83888 1011.22942
|
|
6280.0000 -77.52821 -72.35641 5.17180 2.46746 -71.96411 1037.32866
|
|
6285.0000 -76.49222 -71.29077 5.20145 2.51157 -71.51028 1071.83286
|
|
6290.0000 -77.40322 -73.45888 3.94434 2.50737 -71.55344 1011.67035
|
|
6295.0000 -76.69598 -73.61003 3.08594 2.32531 -73.42661 868.16468
|
|
6300.0000 -77.58587 -74.55020 3.03567 2.21273 -74.58478 777.51388
|
|
6305.0000 -77.07522 -73.77732 3.29790 2.28230 -73.86911 869.26269
|
|
6310.0000 -76.53956 -72.85805 3.68151 2.34192 -73.25572 893.12400
|
|
6315.0000 -76.27231 -71.98083 4.29148 2.39340 -72.72605 905.99526
|
|
6320.0000 -76.32899 -71.03540 5.29359 2.51342 -71.49119 1041.77956
|
|
6325.0000 -76.07774 -72.16864 3.90911 2.46469 -71.99257 950.73940
|
|
6330.0000 -76.43701 -72.49858 3.93843 2.45828 -72.05853 1034.97325
|
|
6335.0000 -78.67124 -73.81500 4.85624 2.35782 -73.09214 925.78627
|
|
6340.0000 -78.21127 -73.37060 4.84067 2.31944 -73.48693 921.21963
|
|
6345.0000 -76.89921 -72.65607 4.24315 2.40252 -72.63221 987.54934
|
|
6350.0000 -76.79376 -73.09257 3.70119 2.34412 -73.23300 914.74921
|
|
6355.0000 -77.20335 -73.26960 3.93375 2.35102 -73.16201 875.84964
|
|
6360.0000 -76.21675 -71.80761 4.40914 2.43101 -72.33909 977.79798
|
|
6365.0000 -76.24655 -71.52715 4.71940 2.45954 -72.04553 1009.52205
|
|
6370.0000 -75.21241 -71.19769 4.01472 2.49374 -71.69369 1065.27746
|
|
6375.0000 -75.59373 -71.35573 4.23800 2.53786 -71.23977 1019.27016
|
|
6380.0000 -75.69097 -71.91276 3.77821 2.46063 -72.03431 994.57711
|
|
6385.0000 -76.70810 -73.12330 3.58480 2.36588 -73.00918 936.04306
|
|
6390.0000 -76.75911 -72.50846 4.25065 2.40103 -72.64750 933.91342
|
|
6395.0000 -77.60804 -73.20162 4.40642 2.44752 -72.16922 999.07502
|
|
6400.0000 -77.50597 -73.25715 4.24882 2.36326 -73.03608 932.47532
|
|
6405.0000 -76.52180 -72.55806 3.96374 2.35944 -73.07542 894.00215
|
|
6410.0000 -77.07119 -72.38121 4.68998 2.42104 -72.44169 944.95530
|
|
6415.0000 -75.32780 -71.02229 4.30551 2.49376 -71.69355 966.95008
|
|
6420.0000 -75.50712 -71.74038 3.76674 2.56067 -71.00509 1050.41030
|
|
6425.0000 -76.15113 -72.24444 3.90669 2.41927 -72.45992 897.15453
|
|
6430.0000 -75.46709 -70.41403 5.05306 2.58703 -70.73393 1050.63094
|
|
6435.0000 -76.14101 -71.71517 4.42585 2.54825 -71.13285 1084.92591
|
|
6440.0000 -75.94392 -71.67398 4.26994 2.52480 -71.37416 1006.18387
|
|
6445.0000 -75.93701 -71.31306 4.62395 2.51795 -71.44464 1024.89436
|
|
6450.0000 -75.68472 -70.58068 5.10405 2.48617 -71.77160 1020.74146
|
|
6455.0000 -76.22766 -72.31749 3.91017 2.51672 -71.45724 1027.93342
|
|
6460.0000 -76.10280 -72.00375 4.09905 2.41894 -72.46332 898.85335
|
|
6465.0000 -76.88777 -72.46214 4.42563 2.47918 -71.84356 988.32772
|
|
6470.0000 -74.93530 -70.96463 3.97068 2.48521 -71.78150 1029.12209
|
|
6475.0000 -74.90967 -69.57793 5.33173 2.60946 -70.50311 1087.92038
|
|
6480.0000 -77.29122 -72.83011 4.46110 2.55166 -71.09781 1131.43172
|
|
6485.0000 -76.41758 -71.30445 5.11313 2.40984 -72.55694 963.48385
|
|
6490.0000 -76.48091 -71.58135 4.89957 2.57532 -70.85441 1122.24656
|
|
6495.0000 -75.29041 -71.27431 4.01611 2.50347 -71.59358 1015.68867
|
|
6500.0000 -75.48438 -71.80609 3.67829 2.48236 -71.81078 1009.99285
|
|
MELTING PROCESS: loop number 27 T-loop= 1016.0000000000000
|
|
main_MD> interactions number 27 at Temperature= 1016.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.15085 0.63246 0.50968
|
|
force_rgl> df(natom) 3.99851 1.77590 -1.36009
|
|
6505.0000 -75.11050 -71.18893 3.92156 2.52784 -71.34289 1069.38129
|
|
6510.0000 -75.19640 -70.81961 4.37679 2.55554 -71.05792 1090.80421
|
|
6515.0000 -75.11429 -72.08547 3.02882 2.50902 -71.53649 965.37300
|
|
6520.0000 -76.60833 -72.03526 4.57307 2.51707 -71.45366 1045.43080
|
|
6525.0000 -75.70388 -71.10823 4.59566 2.45282 -72.11475 933.46245
|
|
6530.0000 -75.10906 -70.68058 4.42848 2.55886 -71.02375 1055.38323
|
|
6535.0000 -76.78224 -71.82267 4.95957 2.52288 -71.39396 1051.53491
|
|
6540.0000 -75.60943 -71.00275 4.60667 2.55607 -71.05245 1126.96413
|
|
6545.0000 -75.83463 -71.56878 4.26585 2.52962 -71.32460 1056.33310
|
|
6550.0000 -76.64396 -72.20320 4.44076 2.47356 -71.90132 1032.08376
|
|
6555.0000 -75.59563 -71.10533 4.49029 2.46712 -71.96764 986.11964
|
|
6560.0000 -76.46529 -71.66629 4.79901 2.60458 -70.55337 1064.34131
|
|
6565.0000 -76.88539 -71.63205 5.25334 2.49339 -71.69733 1024.20676
|
|
6570.0000 -75.78605 -71.24127 4.54478 2.49456 -71.68529 1010.02247
|
|
6575.0000 -74.96478 -70.82502 4.13975 2.61620 -70.43384 1084.50160
|
|
6580.0000 -74.83325 -70.99672 3.83654 2.60123 -70.58781 1075.71231
|
|
6585.0000 -75.65469 -70.78958 4.86511 2.61979 -70.39692 1107.97792
|
|
6590.0000 -76.62988 -72.40369 4.22619 2.53146 -71.30562 1061.63129
|
|
6595.0000 -76.35147 -73.40441 2.94706 2.37113 -72.95512 909.67987
|
|
6600.0000 -75.68162 -71.39455 4.28708 2.45184 -72.12481 972.46468
|
|
6605.0000 -76.53191 -72.98775 3.54417 2.44917 -72.15226 987.43687
|
|
6610.0000 -76.14427 -71.89183 4.25243 2.40852 -72.57050 939.32765
|
|
6615.0000 -76.55789 -71.51892 5.03897 2.51002 -71.52618 1046.23239
|
|
6620.0000 -76.46340 -71.08530 5.37810 2.45852 -72.05611 1027.66657
|
|
6625.0000 -75.72858 -71.81005 3.91854 2.50393 -71.58886 1078.70393
|
|
6630.0000 -75.51702 -70.43068 5.08635 2.54444 -71.17212 1031.78119
|
|
6635.0000 -76.61374 -71.83878 4.77496 2.53101 -71.31027 1070.11360
|
|
6640.0000 -75.48389 -71.09972 4.38418 2.49470 -71.68385 1011.58450
|
|
6645.0000 -74.41552 -69.05039 5.36514 2.65234 -70.06202 1146.32648
|
|
6650.0000 -75.90466 -70.21889 5.68577 2.73488 -69.21282 1207.77044
|
|
6655.0000 -76.10970 -71.94194 4.16776 2.55471 -71.06649 1072.17727
|
|
6660.0000 -75.89568 -71.81426 4.08142 2.46731 -71.96567 981.64974
|
|
6665.0000 -75.98273 -70.90403 5.07871 2.44670 -72.17763 1008.02311
|
|
6670.0000 -74.97056 -70.71425 4.25632 2.54572 -71.15889 1113.56856
|
|
6675.0000 -75.49865 -70.99940 4.49924 2.55252 -71.08895 1074.95985
|
|
6680.0000 -74.82737 -69.79779 5.02958 2.56862 -70.92333 1087.65146
|
|
6685.0000 -75.46635 -71.46960 3.99675 2.62877 -70.30453 1110.39496
|
|
6690.0000 -75.04858 -70.56971 4.47887 2.52466 -71.37564 1049.50290
|
|
6695.0000 -74.96008 -70.06280 4.89728 2.65094 -70.07635 1203.29904
|
|
6700.0000 -77.31810 -72.73739 4.58071 2.49665 -71.66380 1093.24990
|
|
6705.0000 -76.40075 -72.46438 3.93637 2.36700 -72.99762 921.59031
|
|
6710.0000 -77.71243 -73.88549 3.82695 2.27314 -73.96332 862.84366
|
|
6715.0000 -75.63552 -71.44439 4.19113 2.41189 -72.53576 966.47151
|
|
6720.0000 -75.96499 -72.05595 3.90903 2.48600 -71.77338 1024.69122
|
|
6725.0000 -76.08868 -72.68937 3.39931 2.34566 -73.21717 857.62586
|
|
6730.0000 -77.69703 -72.64094 5.05609 2.43458 -72.30242 1003.17747
|
|
6735.0000 -76.36165 -71.26249 5.09916 2.46506 -71.98882 1026.63817
|
|
6740.0000 -76.08225 -71.75768 4.32456 2.50624 -71.56512 1052.87051
|
|
6745.0000 -75.27913 -71.54267 3.73646 2.47459 -71.89077 1012.65191
|
|
6750.0000 -76.41768 -71.95746 4.46022 2.47948 -71.84043 973.51746
|
|
MELTING PROCESS: loop number 28 T-loop= 1041.0000000000000
|
|
main_MD> interactions number 28 at Temperature= 1041.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.00973 3.28013 0.53069
|
|
force_rgl> df(natom) -2.46034 -0.84039 -2.88477
|
|
6755.0000 -76.82589 -72.06970 4.75618 2.45933 -72.04771 949.46358
|
|
6760.0000 -77.95073 -73.48263 4.46810 2.42054 -72.44685 1015.22413
|
|
6765.0000 -77.00776 -73.32083 3.68693 2.33739 -73.30227 931.30427
|
|
6770.0000 -76.82529 -72.66056 4.16473 2.39509 -72.70869 942.91532
|
|
6775.0000 -75.65420 -71.89930 3.75491 2.42554 -72.39539 961.96038
|
|
6780.0000 -74.52376 -69.49905 5.02471 2.64223 -70.16603 1104.29239
|
|
6785.0000 -75.81464 -69.92460 5.89004 2.70372 -69.53340 1133.38284
|
|
6790.0000 -75.90994 -70.93366 4.97628 2.61722 -70.42336 1123.42049
|
|
6795.0000 -77.25262 -72.91264 4.33999 2.45189 -72.12432 946.23899
|
|
6800.0000 -76.62458 -72.07837 4.54621 2.37182 -72.94806 894.18270
|
|
6805.0000 -76.09810 -71.96898 4.12911 2.46828 -71.95562 1016.81769
|
|
6810.0000 -74.89092 -70.79798 4.09294 2.57863 -70.82039 1030.97614
|
|
6815.0000 -75.90901 -71.69453 4.21448 2.56591 -70.95125 1061.97990
|
|
6820.0000 -76.04480 -71.87465 4.17014 2.54127 -71.20468 1061.84503
|
|
6825.0000 -75.30285 -71.25908 4.04377 2.48982 -71.73403 1039.10111
|
|
6830.0000 -74.08495 -69.39629 4.68866 2.65166 -70.06899 1162.58518
|
|
6835.0000 -75.54265 -71.22547 4.31718 2.58878 -70.71596 1101.24554
|
|
6840.0000 -76.53589 -71.37841 5.15748 2.50510 -71.57683 1043.64357
|
|
6845.0000 -75.72784 -71.34014 4.38770 2.51174 -71.50851 1028.40317
|
|
6850.0000 -75.28268 -71.58667 3.69601 2.52486 -71.37353 1037.67394
|
|
6855.0000 -76.51358 -71.74935 4.76423 2.47452 -71.89146 973.78326
|
|
6860.0000 -75.73732 -71.38141 4.35592 2.56026 -71.00938 1048.83887
|
|
6865.0000 -76.14981 -71.77786 4.37195 2.54069 -71.21065 1034.20014
|
|
6870.0000 -74.95394 -70.35964 4.59430 2.52773 -71.34399 995.85486
|
|
6875.0000 -75.22057 -70.51749 4.70308 2.65602 -70.02412 1183.68150
|
|
6880.0000 -75.86946 -71.31970 4.54976 2.58912 -70.71242 1074.77411
|
|
6885.0000 -75.44371 -70.39406 5.04965 2.54428 -71.17371 1089.24598
|
|
6890.0000 -74.95933 -70.35656 4.60276 2.55584 -71.05483 1102.00056
|
|
6895.0000 -76.52371 -72.01842 4.50529 2.54723 -71.14341 1051.84346
|
|
6900.0000 -75.65653 -71.07171 4.58482 2.50410 -71.58710 1038.51015
|
|
6905.0000 -73.88339 -69.85963 4.02376 2.55921 -71.02011 1079.01851
|
|
6910.0000 -75.33036 -71.35483 3.97552 2.58353 -70.76989 1045.57614
|
|
6915.0000 -75.88531 -71.83809 4.04722 2.47293 -71.90784 969.21522
|
|
6920.0000 -76.08204 -72.35841 3.72363 2.41088 -72.54620 996.61708
|
|
6925.0000 -76.02851 -72.35133 3.67718 2.42041 -72.44816 971.18789
|
|
6930.0000 -75.45870 -71.46678 3.99191 2.37904 -72.87377 896.89311
|
|
6935.0000 -76.10072 -72.56065 3.54007 2.48455 -71.78831 1056.82716
|
|
6940.0000 -75.94984 -71.76072 4.18911 2.44542 -72.19087 1004.79812
|
|
6945.0000 -76.15748 -73.21171 2.94577 2.41315 -72.52286 962.73430
|
|
6950.0000 -77.16881 -72.32210 4.84671 2.38810 -72.78056 909.84923
|
|
6955.0000 -75.99887 -71.89049 4.10838 2.42653 -72.38518 921.02361
|
|
6960.0000 -76.26825 -71.60123 4.66702 2.46941 -71.94401 979.99750
|
|
6965.0000 -74.28498 -70.00271 4.28227 2.59979 -70.60265 1060.49072
|
|
6970.0000 -75.15874 -70.34376 4.81498 2.64660 -70.12100 1128.92781
|
|
6975.0000 -74.73601 -70.14227 4.59374 2.64019 -70.18701 1177.17915
|
|
6980.0000 -74.58736 -69.80437 4.78300 2.63640 -70.22596 1149.97338
|
|
6985.0000 -76.26775 -71.64781 4.61994 2.56219 -70.98949 1078.48151
|
|
6990.0000 -75.29031 -70.98745 4.30286 2.54183 -71.19892 1029.42486
|
|
6995.0000 -76.15775 -70.48615 5.67161 2.61841 -70.41107 1102.59157
|
|
7000.0000 -75.16211 -70.02346 5.13865 2.65949 -69.98842 1193.04463
|
|
MELTING PROCESS: loop number 29 T-loop= 1066.0000000000000
|
|
main_MD> interactions number 29 at Temperature= 1066.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.81801 -2.30011 3.67657
|
|
force_rgl> df(natom) 2.49441 -0.77753 0.41843
|
|
7005.0000 -75.14982 -70.93513 4.21469 2.59643 -70.63720 1150.90162
|
|
7010.0000 -74.65868 -69.63416 5.02452 2.61543 -70.44176 1137.65539
|
|
7015.0000 -74.47813 -70.36563 4.11250 2.66704 -69.91078 1147.20792
|
|
7020.0000 -75.52315 -70.29473 5.22842 2.56379 -70.97300 1079.96270
|
|
7025.0000 -74.82018 -70.92317 3.89701 2.59637 -70.63786 1101.11217
|
|
7030.0000 -75.21610 -69.80240 5.41370 2.65444 -70.04041 1159.84192
|
|
7035.0000 -76.20370 -71.22184 4.98186 2.60508 -70.54823 1130.40506
|
|
7040.0000 -74.13969 -69.30725 4.83243 2.59730 -70.62823 1099.73744
|
|
7045.0000 -74.55091 -69.48819 5.06273 2.67297 -69.84976 1209.59670
|
|
7050.0000 -75.62014 -71.20432 4.41582 2.65333 -70.05179 1145.68637
|
|
7055.0000 -74.26628 -70.36404 3.90224 2.60751 -70.52323 1028.70679
|
|
7060.0000 -75.24776 -70.83781 4.40995 2.61717 -70.42382 1108.28131
|
|
7065.0000 -74.86113 -70.90432 3.95681 2.53188 -71.30135 1039.84329
|
|
7070.0000 -76.74104 -72.37443 4.36662 2.53834 -71.23487 1062.41790
|
|
7075.0000 -76.84451 -72.80456 4.03995 2.34632 -73.21042 895.51941
|
|
7080.0000 -76.35471 -71.33559 5.01911 2.48473 -71.78637 1050.32516
|
|
7085.0000 -75.90272 -71.76252 4.14020 2.49483 -71.68248 1028.62753
|
|
7090.0000 -77.51896 -72.09294 5.42602 2.46063 -72.03435 1033.13670
|
|
7095.0000 -76.71117 -72.40333 4.30784 2.47122 -71.92537 1026.03305
|
|
7100.0000 -76.41922 -70.70844 5.71078 2.53455 -71.27388 1077.10638
|
|
7105.0000 -75.29763 -70.54378 4.75385 2.57046 -70.90437 1136.83487
|
|
7110.0000 -75.32822 -71.72788 3.60035 2.59592 -70.64246 1137.14571
|
|
7115.0000 -75.33982 -70.71445 4.62537 2.51767 -71.44751 1090.83555
|
|
7120.0000 -75.98255 -71.89746 4.08509 2.56173 -70.99424 1041.79487
|
|
7125.0000 -76.36398 -72.11694 4.24703 2.48923 -71.74007 1037.42139
|
|
7130.0000 -75.34298 -70.37656 4.96642 2.52132 -71.40992 985.39562
|
|
7135.0000 -73.25971 -69.09208 4.16763 2.70242 -69.54678 1135.49117
|
|
7140.0000 -75.11467 -68.82245 6.29222 2.78756 -68.67084 1285.47350
|
|
7145.0000 -75.10497 -69.54242 5.56254 2.72864 -69.27705 1244.14755
|
|
7150.0000 -73.52094 -70.40049 3.12045 2.70764 -69.49304 1160.27466
|
|
7155.0000 -74.81686 -70.64245 4.17442 2.57280 -70.88035 1124.63928
|
|
7160.0000 -75.09731 -70.31125 4.78606 2.61626 -70.43323 1154.02368
|
|
7165.0000 -75.70558 -71.42692 4.27866 2.52764 -71.34496 1030.20594
|
|
7170.0000 -75.36999 -71.82941 3.54058 2.49991 -71.63020 1012.15062
|
|
7175.0000 -75.08300 -71.02456 4.05844 2.54767 -71.13883 1057.86679
|
|
7180.0000 -75.66156 -71.35430 4.30726 2.53648 -71.25398 994.82501
|
|
7185.0000 -76.70474 -72.63516 4.06958 2.44093 -72.23708 953.71934
|
|
7190.0000 -75.04041 -70.85208 4.18833 2.55098 -71.10484 1092.39889
|
|
7195.0000 -75.86318 -71.31377 4.54941 2.61839 -70.41127 1120.06174
|
|
7200.0000 -75.36599 -70.16816 5.19783 2.60160 -70.58398 1087.13609
|
|
7205.0000 -75.30363 -71.32360 3.98004 2.58097 -70.79631 1074.26335
|
|
7210.0000 -77.44175 -71.89999 5.54177 2.48620 -71.77126 990.75437
|
|
7215.0000 -76.40334 -71.95423 4.44911 2.45141 -72.12920 977.83556
|
|
7220.0000 -75.60140 -71.38063 4.22078 2.52247 -71.39814 1103.36758
|
|
7225.0000 -76.57959 -71.26000 5.31959 2.53350 -71.28464 1026.63583
|
|
7230.0000 -74.56064 -69.93488 4.62576 2.59140 -70.68898 1119.87653
|
|
7235.0000 -74.47187 -69.37569 5.09618 2.63247 -70.26645 1143.48487
|
|
7240.0000 -74.14953 -69.36751 4.78202 2.75023 -69.05486 1291.45182
|
|
7245.0000 -73.82058 -68.92328 4.89730 2.76147 -68.93926 1259.76760
|
|
7250.0000 -74.56525 -69.65216 4.91309 2.73166 -69.24595 1262.08388
|
|
MELTING PROCESS: loop number 30 T-loop= 1091.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1091.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.01264 -6.15525 -3.96136
|
|
force_rgl> df(natom) 3.60010 3.58832 3.67803
|
|
7255.0000 -74.85301 -70.92305 3.92996 2.65215 -70.06398 1138.13491
|
|
7260.0000 -75.59550 -71.37438 4.22113 2.50132 -71.61568 1004.51256
|
|
7265.0000 -74.81286 -70.21629 4.59656 2.51740 -71.45029 998.76733
|
|
7270.0000 -74.75604 -70.37590 4.38014 2.69070 -69.66733 1208.35969
|
|
7275.0000 -74.79848 -70.06341 4.73508 2.58072 -70.79881 1084.10472
|
|
7280.0000 -75.17014 -70.52962 4.64052 2.62290 -70.36488 1168.13244
|
|
7285.0000 -75.83687 -70.76938 5.06749 2.58113 -70.79457 1099.81816
|
|
7290.0000 -75.28390 -69.22152 6.06238 2.64423 -70.14546 1175.09693
|
|
7295.0000 -75.51200 -69.87882 5.63317 2.66753 -69.90571 1214.59700
|
|
7300.0000 -73.26195 -68.77262 4.48933 2.70989 -69.46987 1220.86007
|
|
7305.0000 -76.12930 -71.30434 4.82497 2.71641 -69.40284 1197.59576
|
|
7310.0000 -75.70628 -71.08927 4.61701 2.49084 -71.72353 1007.90799
|
|
7315.0000 -75.52248 -71.40357 4.11891 2.61080 -70.48940 1010.02020
|
|
7320.0000 -74.07863 -69.59720 4.48142 2.63078 -70.28379 1129.24668
|
|
7325.0000 -76.50824 -71.73544 4.77279 2.62437 -70.34972 1136.68744
|
|
7330.0000 -75.86380 -71.59577 4.26803 2.53619 -71.25703 1080.41474
|
|
7335.0000 -75.39043 -71.90464 3.48579 2.50866 -71.54020 946.47394
|
|
7340.0000 -75.57801 -71.20161 4.37640 2.47011 -71.93682 961.33392
|
|
7345.0000 -74.72027 -70.19639 4.52388 2.54207 -71.19649 1065.02997
|
|
7350.0000 -75.25942 -69.86919 5.39022 2.61280 -70.46883 1123.26734
|
|
7355.0000 -74.72649 -69.93633 4.79016 2.65005 -70.08554 1190.98558
|
|
7360.0000 -74.11847 -69.23695 4.88152 2.75245 -69.03208 1238.30681
|
|
7365.0000 -73.70371 -70.08847 3.61524 2.66730 -69.90803 1166.14735
|
|
7370.0000 -76.15939 -72.03480 4.12459 2.51080 -71.51816 1018.63297
|
|
7375.0000 -76.47536 -71.79728 4.67808 2.52794 -71.34189 1120.45289
|
|
7380.0000 -76.07390 -71.54236 4.53154 2.47037 -71.93420 996.73182
|
|
7385.0000 -75.27094 -71.12128 4.14965 2.54373 -71.17942 1060.96840
|
|
7390.0000 -75.53492 -71.12562 4.40930 2.59032 -70.70006 1119.81068
|
|
7395.0000 -75.04241 -70.19965 4.84276 2.55215 -71.09274 1076.70216
|
|
7400.0000 -73.85782 -69.04977 4.80805 2.65670 -70.01711 1177.51577
|
|
7405.0000 -73.88245 -67.94532 5.93713 2.79063 -68.63926 1251.49527
|
|
7410.0000 -73.70533 -69.05735 4.64797 2.83810 -68.15087 1276.79838
|
|
7415.0000 -74.90320 -70.99642 3.90677 2.56711 -70.93889 1089.23540
|
|
7420.0000 -75.20545 -70.96132 4.24413 2.62827 -70.30966 1122.08798
|
|
7425.0000 -74.69375 -70.78541 3.90834 2.55486 -71.06493 1058.48073
|
|
7430.0000 -75.64475 -71.13388 4.51086 2.57004 -70.90867 1050.02723
|
|
7435.0000 -76.06261 -71.99109 4.07151 2.52426 -71.37973 1030.83502
|
|
7440.0000 -74.91529 -70.54375 4.37154 2.53415 -71.27792 1044.92171
|
|
7445.0000 -75.09664 -68.77337 6.32327 2.70676 -69.50212 1222.30543
|
|
7450.0000 -75.19648 -69.76480 5.43169 2.67931 -69.78453 1195.62628
|
|
7455.0000 -75.27610 -69.72835 5.54775 2.63917 -70.19744 1176.85451
|
|
7460.0000 -74.55115 -69.90863 4.64251 2.70312 -69.53957 1144.25605
|
|
7465.0000 -75.47970 -71.32200 4.15769 2.56912 -70.91818 1064.70735
|
|
7470.0000 -76.19482 -70.71603 5.47879 2.56371 -70.97385 1058.62607
|
|
7475.0000 -75.82636 -71.06592 4.76044 2.51064 -71.51983 1039.15336
|
|
7480.0000 -73.00024 -69.37038 3.62986 2.59425 -70.65967 1123.60110
|
|
7485.0000 -74.58663 -69.08270 5.50393 2.68863 -69.68860 1171.88702
|
|
7490.0000 -74.92889 -69.35192 5.57697 2.65120 -70.07373 1144.78985
|
|
7495.0000 -76.90573 -71.68141 5.22432 2.56062 -71.00568 1073.99635
|
|
7500.0000 -74.84640 -69.14863 5.69777 2.69323 -69.64133 1154.15077
|
|
MELTING PROCESS: loop number 31 T-loop= 1116.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1116.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.21103 1.11021 -0.90899
|
|
force_rgl> df(natom) -1.41059 -2.66713 1.49874
|
|
7505.0000 -74.74394 -69.88742 4.85652 2.62023 -70.39240 1108.15790
|
|
7510.0000 -74.57966 -69.50500 5.07466 2.76374 -68.91591 1170.36851
|
|
7515.0000 -75.40315 -70.95766 4.44549 2.62886 -70.30357 1138.62282
|
|
7520.0000 -75.29442 -71.14174 4.15268 2.53232 -71.29676 1044.09276
|
|
7525.0000 -75.95692 -70.75235 5.20457 2.57108 -70.89797 1099.51664
|
|
7530.0000 -75.70654 -70.55068 5.15586 2.60181 -70.58189 1074.99614
|
|
7535.0000 -75.38573 -69.82605 5.55968 2.67754 -69.80276 1175.88663
|
|
7540.0000 -75.17646 -70.33762 4.83883 2.66705 -69.91063 1178.08706
|
|
7545.0000 -74.89598 -71.22094 3.67504 2.56615 -70.94870 1067.46318
|
|
7550.0000 -74.64989 -69.75693 4.89297 2.59774 -70.62371 1084.34794
|
|
7555.0000 -76.37350 -71.10660 5.26690 2.70159 -69.55533 1190.78676
|
|
7560.0000 -74.88742 -70.69932 4.18809 2.56821 -70.92755 1034.80702
|
|
7565.0000 -75.19798 -70.44483 4.75316 2.59258 -70.67684 1130.79173
|
|
7570.0000 -74.53424 -70.69579 3.83845 2.56167 -70.99481 1098.82762
|
|
7575.0000 -74.74774 -70.19287 4.55486 2.66076 -69.97537 1157.70777
|
|
7580.0000 -74.59695 -69.75971 4.83724 2.59499 -70.65200 1079.15005
|
|
7585.0000 -74.36399 -69.40502 4.95897 2.69423 -69.63105 1295.43888
|
|
7590.0000 -75.59289 -71.39182 4.20107 2.55147 -71.09979 1055.76134
|
|
7595.0000 -73.65126 -68.89954 4.75172 2.70106 -69.56071 1192.13854
|
|
7600.0000 -75.05016 -69.72951 5.32066 2.69313 -69.64230 1200.72653
|
|
7605.0000 -75.62742 -71.46703 4.16040 2.57116 -70.89716 1047.79588
|
|
7610.0000 -75.19263 -69.23512 5.95751 2.60438 -70.55541 1164.50209
|
|
7615.0000 -74.10882 -68.97412 5.13470 2.71529 -69.41430 1241.87390
|
|
7620.0000 -74.82699 -70.34981 4.47718 2.70431 -69.52727 1224.08650
|
|
7625.0000 -73.79933 -68.66065 5.13869 2.74218 -69.13766 1243.91485
|
|
7630.0000 -73.70297 -69.38358 4.31939 2.76414 -68.91181 1275.86200
|
|
7635.0000 -76.12473 -71.18374 4.94098 2.50909 -71.53581 1046.62699
|
|
7640.0000 -76.18318 -70.47639 5.70679 2.55165 -71.09794 1104.86151
|
|
7645.0000 -76.43145 -72.09504 4.33641 2.56257 -70.98560 1092.62929
|
|
7650.0000 -77.57402 -72.96763 4.60639 2.36358 -73.03281 918.36162
|
|
7655.0000 -76.80620 -72.99918 3.80702 2.40509 -72.60582 978.30275
|
|
7660.0000 -75.23332 -71.36243 3.87089 2.48708 -71.76228 1039.07939
|
|
7665.0000 -75.60065 -71.62218 3.97847 2.51803 -71.44386 997.02303
|
|
7670.0000 -76.70010 -71.28639 5.41371 2.56735 -70.93639 1107.72738
|
|
7675.0000 -75.46576 -69.33664 6.12911 2.59699 -70.63143 1142.77612
|
|
7680.0000 -76.25528 -71.14337 5.11191 2.63232 -70.26793 1154.70479
|
|
7685.0000 -74.86456 -71.37713 3.48743 2.47185 -71.91887 987.44132
|
|
7690.0000 -75.39337 -70.75146 4.64191 2.52283 -71.39441 1075.07483
|
|
7695.0000 -75.08707 -71.44329 3.64378 2.57852 -70.82147 1061.11299
|
|
7700.0000 -74.78064 -70.42500 4.35564 2.53187 -71.30142 1056.97287
|
|
7705.0000 -73.63047 -69.33909 4.29138 2.63840 -70.20537 1084.21427
|
|
7710.0000 -75.81274 -71.21481 4.59793 2.66535 -69.92816 1178.16768
|
|
7715.0000 -75.16213 -70.30938 4.85275 2.58540 -70.75068 1121.96826
|
|
7720.0000 -74.87214 -69.56281 5.30934 2.60265 -70.57322 1163.20778
|
|
7725.0000 -75.46956 -70.89755 4.57200 2.60310 -70.56858 1162.73723
|
|
7730.0000 -75.97201 -72.01394 3.95807 2.43722 -72.27519 955.07259
|
|
7735.0000 -76.14152 -71.80318 4.33834 2.48084 -71.82647 1092.52932
|
|
7740.0000 -77.75043 -72.74348 5.00696 2.44023 -72.24420 970.53777
|
|
7745.0000 -76.69885 -72.06411 4.63474 2.47138 -71.92376 1000.32447
|
|
7750.0000 -75.62086 -71.25179 4.36907 2.58130 -70.79289 1094.31727
|
|
MELTING PROCESS: loop number 32 T-loop= 1141.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1141.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.84201 -1.33319 -2.00755
|
|
force_rgl> df(natom) -0.15400 6.03065 -0.84800
|
|
7755.0000 -75.17989 -71.21111 3.96878 2.54402 -71.17644 1001.26784
|
|
7760.0000 -75.30828 -70.51367 4.79461 2.68048 -69.77245 1154.45971
|
|
7765.0000 -74.10998 -69.09987 5.01011 2.70107 -69.56067 1227.14549
|
|
7770.0000 -75.89198 -71.43250 4.45947 2.62549 -70.33827 1119.78424
|
|
7775.0000 -74.92250 -69.61497 5.30753 2.58603 -70.74423 1125.36686
|
|
7780.0000 -74.10748 -70.49829 3.60919 2.61117 -70.48556 1106.69790
|
|
7785.0000 -73.47258 -67.77803 5.69455 2.68148 -69.76219 1186.83984
|
|
7790.0000 -74.91139 -69.13090 5.78049 2.72241 -69.34111 1225.51469
|
|
7795.0000 -75.91843 -70.60655 5.31188 2.70842 -69.48505 1226.35771
|
|
7800.0000 -77.04788 -71.44014 5.60774 2.57452 -70.86268 1090.51381
|
|
7805.0000 -75.88344 -71.26825 4.61519 2.56005 -71.01147 1063.73748
|
|
7810.0000 -76.08970 -71.39627 4.69343 2.54658 -71.15006 1143.94865
|
|
7815.0000 -74.51621 -69.84157 4.67464 2.59718 -70.62953 1138.80047
|
|
7820.0000 -76.27757 -71.33626 4.94131 2.62106 -70.38377 1187.79132
|
|
7825.0000 -74.31102 -68.93510 5.37592 2.69155 -69.65864 1189.73330
|
|
7830.0000 -73.31096 -69.04535 4.26560 2.77521 -68.79787 1147.75134
|
|
7835.0000 -74.60805 -70.21652 4.39153 2.65199 -70.06558 1113.68519
|
|
7840.0000 -75.24025 -69.50158 5.73867 2.61935 -70.40140 1183.38290
|
|
7845.0000 -74.44757 -69.54183 4.90574 2.66005 -69.98267 1148.50218
|
|
7850.0000 -75.47519 -69.27439 6.20080 2.64035 -70.18532 1148.55746
|
|
7855.0000 -76.43846 -72.41675 4.02171 2.55424 -71.07124 1088.14946
|
|
7860.0000 -76.31105 -71.87350 4.43756 2.41839 -72.46893 977.32584
|
|
7865.0000 -74.85280 -70.36432 4.48848 2.52773 -71.34400 1050.29787
|
|
7870.0000 -75.35031 -70.44197 4.90833 2.55889 -71.02346 1098.36889
|
|
7875.0000 -76.15868 -71.31818 4.84050 2.57527 -70.85496 1132.75361
|
|
7880.0000 -76.73086 -71.52431 5.20656 2.55819 -71.03059 1057.52859
|
|
7885.0000 -74.56086 -69.77338 4.78748 2.56551 -70.95535 1111.00234
|
|
7890.0000 -73.76704 -68.65079 5.11625 2.76105 -68.94356 1177.09773
|
|
7895.0000 -74.02570 -70.07707 3.94863 2.73754 -69.18545 1243.90507
|
|
7900.0000 -75.14763 -69.83206 5.31556 2.61220 -70.47496 1072.69287
|
|
7905.0000 -75.71674 -71.36835 4.34840 2.56788 -70.93096 1101.94935
|
|
7910.0000 -75.64564 -70.81383 4.83181 2.59200 -70.68280 1112.64254
|
|
7915.0000 -74.41511 -69.93252 4.48260 2.61836 -70.41162 1107.25776
|
|
7920.0000 -75.15602 -69.94919 5.20682 2.61908 -70.40423 1143.29710
|
|
7925.0000 -76.55277 -71.92699 4.62578 2.60844 -70.51369 1099.46011
|
|
7930.0000 -74.99816 -69.96800 5.03016 2.59111 -70.69192 1101.55782
|
|
7935.0000 -74.16348 -68.15987 6.00361 2.73190 -69.24346 1208.35746
|
|
7940.0000 -74.30107 -69.01283 5.28825 2.85351 -67.99232 1317.46595
|
|
7945.0000 -75.70576 -69.76800 5.93776 2.64030 -70.18589 1155.15015
|
|
7950.0000 -74.96287 -69.92257 5.04030 2.66662 -69.91505 1173.65498
|
|
7955.0000 -74.97199 -69.02497 5.94702 2.71301 -69.43779 1208.04194
|
|
7960.0000 -75.07819 -70.15033 4.92786 2.70854 -69.48380 1232.49936
|
|
7965.0000 -75.15846 -70.20591 4.95255 2.58141 -70.79171 1129.14210
|
|
7970.0000 -74.89355 -69.90693 4.98661 2.68987 -69.67589 1198.37232
|
|
7975.0000 -75.27194 -69.79918 5.47276 2.61970 -70.39784 1085.67523
|
|
7980.0000 -76.75175 -71.45462 5.29712 2.64707 -70.11619 1149.20611
|
|
7985.0000 -75.53236 -70.51411 5.01824 2.52115 -71.41166 1033.32744
|
|
7990.0000 -73.34656 -68.49624 4.85032 2.65297 -70.05552 1091.54740
|
|
7995.0000 -75.59662 -71.60843 3.98820 2.60938 -70.50398 1131.12856
|
|
8000.0000 -76.05484 -71.35666 4.69818 2.54208 -71.19637 1072.91220
|
|
MELTING PROCESS: loop number 33 T-loop= 1166.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1166.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.33737 1.15924 -2.99720
|
|
force_rgl> df(natom) 1.22789 1.87515 -0.66184
|
|
8005.0000 -74.78996 -69.70777 5.08218 2.60756 -70.52273 1083.38358
|
|
8010.0000 -75.73557 -70.34788 5.38769 2.66134 -69.96939 1179.69510
|
|
8015.0000 -75.71326 -71.09508 4.61818 2.57165 -70.89219 1101.77173
|
|
8020.0000 -75.31305 -70.20659 5.10646 2.66979 -69.88249 1141.30395
|
|
8025.0000 -75.03633 -69.94384 5.09249 2.60893 -70.50863 1099.99448
|
|
8030.0000 -74.58944 -69.85455 4.73489 2.64277 -70.16044 1120.27952
|
|
8035.0000 -75.42463 -70.19470 5.22994 2.61982 -70.39659 1126.46906
|
|
8040.0000 -74.22731 -69.32413 4.90318 2.63127 -70.27872 1097.58170
|
|
8045.0000 -73.17432 -68.36993 4.80439 2.79343 -68.61042 1236.05547
|
|
8050.0000 -75.08139 -70.01102 5.07037 2.73795 -69.18124 1215.39809
|
|
8055.0000 -75.13651 -70.41236 4.72415 2.64549 -70.13245 1155.36537
|
|
8060.0000 -74.78651 -70.16673 4.61978 2.58676 -70.73673 1106.03959
|
|
8065.0000 -75.17357 -70.40058 4.77299 2.65114 -70.07435 1118.83161
|
|
8070.0000 -74.09265 -68.61653 5.47612 2.66841 -69.89669 1169.23948
|
|
8075.0000 -74.66588 -69.92791 4.73797 2.71695 -69.39725 1197.65210
|
|
8080.0000 -74.96788 -70.55803 4.40985 2.61922 -70.40270 1126.73583
|
|
8085.0000 -77.12562 -71.20974 5.91588 2.58379 -70.76725 1135.49590
|
|
8090.0000 -75.97938 -70.70842 5.27096 2.56990 -70.91012 1110.82222
|
|
8095.0000 -74.45109 -70.08438 4.36672 2.66934 -69.88710 1149.19995
|
|
8100.0000 -73.99481 -68.14484 5.84997 2.72922 -69.27105 1239.22333
|
|
8105.0000 -74.81771 -69.84677 4.97095 2.79216 -68.62346 1324.30780
|
|
8110.0000 -75.50801 -69.76863 5.73938 2.63215 -70.26973 1130.70622
|
|
8115.0000 -74.68319 -69.34076 5.34243 2.71763 -69.39028 1248.02588
|
|
8120.0000 -74.64142 -70.13067 4.51075 2.60144 -70.58571 1170.14452
|
|
8125.0000 -74.94056 -70.12466 4.81590 2.62322 -70.36157 1093.68421
|
|
8130.0000 -75.51735 -70.22390 5.29345 2.62537 -70.33942 1139.44176
|
|
8135.0000 -74.52122 -70.60587 3.91534 2.67471 -69.83184 1173.74830
|
|
8140.0000 -74.68898 -69.64751 5.04147 2.71215 -69.44668 1192.79335
|
|
8145.0000 -75.92396 -70.61725 5.30671 2.65363 -70.04867 1148.48920
|
|
8150.0000 -74.95384 -69.43070 5.52313 2.62827 -70.30965 1166.41698
|
|
8155.0000 -75.20221 -69.76088 5.44133 2.69786 -69.59372 1235.84195
|
|
8160.0000 -75.97888 -69.89277 6.08611 2.65324 -70.05276 1147.03332
|
|
8165.0000 -73.93564 -68.68008 5.25557 2.73012 -69.26179 1202.11287
|
|
8170.0000 -74.00886 -68.64696 5.36190 2.81153 -68.42422 1289.45802
|
|
8175.0000 -74.30073 -68.85802 5.44270 2.77984 -68.75029 1248.18444
|
|
8180.0000 -74.68646 -68.91911 5.76735 2.76375 -68.91581 1245.39731
|
|
8185.0000 -74.04611 -69.57150 4.47461 2.72777 -69.28591 1195.84513
|
|
8190.0000 -75.88389 -69.93823 5.94566 2.61720 -70.42349 1072.42908
|
|
8195.0000 -74.90754 -70.17354 4.73400 2.61164 -70.48069 1111.99666
|
|
8200.0000 -75.26368 -70.47873 4.78495 2.63686 -70.22121 1101.53834
|
|
8205.0000 -75.52478 -69.68886 5.83592 2.58801 -70.72385 1077.35053
|
|
8210.0000 -74.19499 -68.59065 5.60434 2.73804 -69.18028 1176.78425
|
|
8215.0000 -74.39592 -69.22041 5.17551 2.72095 -69.35615 1223.63579
|
|
8220.0000 -75.03484 -70.78706 4.24778 2.63273 -70.26373 1185.98337
|
|
8225.0000 -74.96694 -68.33394 6.63300 2.71200 -69.44822 1210.75575
|
|
8230.0000 -75.69268 -71.36150 4.33118 2.67989 -69.77852 1175.73262
|
|
8235.0000 -75.65131 -69.75149 5.89981 2.63902 -70.19904 1155.45629
|
|
8240.0000 -75.45839 -70.66121 4.79719 2.69267 -69.64711 1229.94878
|
|
8245.0000 -75.61833 -70.47366 5.14468 2.60428 -70.55645 1152.55067
|
|
8250.0000 -73.87368 -68.99605 4.87763 2.73521 -69.20942 1208.46328
|
|
MELTING PROCESS: loop number 34 T-loop= 1191.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1191.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.02989 -1.08436 -1.23497
|
|
force_rgl> df(natom) 3.95078 -2.20543 -2.18108
|
|
8255.0000 -74.78114 -70.21707 4.56407 2.71863 -69.37999 1143.42286
|
|
8260.0000 -75.47557 -70.48871 4.98686 2.64138 -70.17480 1152.05433
|
|
8265.0000 -74.29585 -69.75213 4.54372 2.71198 -69.44840 1214.48013
|
|
8270.0000 -73.80793 -69.18015 4.62778 2.73883 -69.17215 1257.78742
|
|
8275.0000 -74.63633 -68.89617 5.74016 2.68825 -69.69256 1145.61751
|
|
8280.0000 -73.64936 -67.35148 6.29788 2.83712 -68.16097 1302.07127
|
|
8285.0000 -74.53141 -68.64925 5.88217 2.82856 -68.24901 1338.99601
|
|
8290.0000 -73.86606 -69.12454 4.74152 2.82618 -68.27351 1276.27441
|
|
8295.0000 -74.53859 -67.65406 6.88453 2.81153 -68.42422 1310.51044
|
|
8300.0000 -73.02597 -68.07472 4.95126 2.86769 -67.84639 1343.23830
|
|
8305.0000 -74.36936 -68.78527 5.58409 2.74764 -69.08148 1289.31097
|
|
8310.0000 -72.56904 -66.97561 5.59344 2.80865 -68.45386 1296.99765
|
|
8315.0000 -75.21912 -70.35430 4.86483 2.78694 -68.67718 1256.50653
|
|
8320.0000 -74.85361 -70.01213 4.84149 2.64866 -70.09989 1178.50834
|
|
8325.0000 -75.51607 -69.90449 5.61159 2.65486 -70.03608 1184.30034
|
|
8330.0000 -74.09130 -70.01289 4.07841 2.70767 -69.49277 1235.63042
|
|
8335.0000 -73.81682 -69.24093 4.57590 2.61893 -70.40571 1129.04583
|
|
8340.0000 -75.22468 -69.49795 5.72673 2.68314 -69.74516 1159.35132
|
|
8345.0000 -72.58612 -67.02087 5.56525 2.81047 -68.43510 1342.33743
|
|
8350.0000 -74.71917 -69.34904 5.37012 2.78883 -68.65777 1249.56055
|
|
8355.0000 -75.07709 -69.59102 5.48607 2.73331 -69.22894 1207.24452
|
|
8360.0000 -75.26110 -70.70727 4.55383 2.60539 -70.54499 1107.68617
|
|
8365.0000 -73.97026 -68.32011 5.65015 2.69270 -69.64676 1241.61322
|
|
8370.0000 -75.36469 -69.27755 6.08714 2.83142 -68.21953 1311.60670
|
|
8375.0000 -75.53284 -70.37984 5.15300 2.68010 -69.77639 1168.45425
|
|
8380.0000 -75.26479 -69.98454 5.28026 2.63263 -70.26481 1087.66299
|
|
8385.0000 -74.71824 -70.11563 4.60262 2.64067 -70.18210 1180.83579
|
|
8390.0000 -75.14447 -71.23056 3.91391 2.58191 -70.78663 1079.99166
|
|
8395.0000 -75.83190 -71.00839 4.82351 2.55574 -71.05587 1036.49622
|
|
8400.0000 -73.58284 -69.77827 3.80457 2.61550 -70.44098 1166.13372
|
|
8405.0000 -74.58315 -69.90732 4.67583 2.66556 -69.92598 1136.58950
|
|
8410.0000 -75.78229 -70.78182 5.00047 2.61945 -70.40039 1146.18734
|
|
8415.0000 -76.10884 -71.94408 4.16476 2.49717 -71.65843 1000.72625
|
|
8420.0000 -75.05357 -70.06223 4.99134 2.56529 -70.95763 1085.12822
|
|
8425.0000 -75.28795 -71.32369 3.96425 2.59638 -70.63773 1103.54137
|
|
8430.0000 -73.85471 -70.34331 3.51140 2.52104 -71.41284 1014.73589
|
|
8435.0000 -75.24007 -68.87360 6.36647 2.72818 -69.28169 1192.19842
|
|
8440.0000 -72.60739 -68.07867 4.52872 2.87290 -67.79286 1349.83770
|
|
8445.0000 -74.66000 -68.82613 5.83387 2.71621 -69.40483 1183.51956
|
|
8450.0000 -72.91079 -67.66208 5.24871 2.82056 -68.33128 1260.33367
|
|
8455.0000 -74.70491 -69.50386 5.20105 2.73868 -69.17369 1230.75410
|
|
8460.0000 -73.99923 -68.19207 5.80716 2.74463 -69.11252 1240.83757
|
|
8465.0000 -74.56332 -70.50612 4.05720 2.72027 -69.36315 1187.30186
|
|
8470.0000 -75.23028 -68.87111 6.35917 2.71882 -69.37799 1200.84482
|
|
8475.0000 -74.23015 -69.61073 4.61942 2.66852 -69.89552 1133.38414
|
|
8480.0000 -73.17160 -68.15443 5.01717 2.74126 -69.14715 1292.37590
|
|
8485.0000 -73.54135 -68.07003 5.47133 2.81738 -68.36406 1278.56796
|
|
8490.0000 -75.83139 -70.16468 5.66670 2.73443 -69.21744 1285.97251
|
|
8495.0000 -76.65966 -70.14010 6.51956 2.68819 -69.69313 1206.87236
|
|
8500.0000 -73.89045 -69.63453 4.25591 2.71399 -69.42774 1152.04770
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 5 [min], 55.1210591 [s].
|
|
main_MD> Deallocating global variables
|