2034 lines
201 KiB
Plaintext
2034 lines
201 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_29.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 = 29 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: 1800
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main_MD> Size of nv and nvoiz: 29 2900
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main_MD> Size of nv and nvoiz: 29 2900
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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 = 29
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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> 2.9032234213704163E-003 -0.15890239390210081 -0.13381957010768472 initial drift of cluster / NP1 for coalescence
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init> 0.34658293756780917 0.37824137676217473 0.35039233158849192 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8565139096546957E-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) -1.82793 -4.29387 -0.80921
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force_rgl> df(natom) 0.56343 -1.23068 -0.26486
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preparo> THERMALIZATION PROCESS AT 300.23062043617580
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -69.585585927724907 0.79251861261945411 -70.378104540344367 3.7887598356208001E-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 36
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MELTING PROCESS: loop number 1 T-loop= 324.00000000000000
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main_MD> interactions number 1 at Temperature= 324.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.22482 0.05222 0.86873
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force_rgl> df(natom) 0.56539 1.99301 1.42086
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5.0000 -70.35335 -69.12504 1.22832 1.69544 -69.54649 305.41241
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10.0000 -70.79894 -69.83983 0.95911 1.70978 -69.41112 333.83862
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15.0000 -70.83085 -69.58648 1.24437 1.67071 -69.77999 287.24821
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20.0000 -70.93025 -69.76962 1.16063 1.68938 -69.60370 303.44505
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25.0000 -70.63314 -69.54630 1.08685 1.69214 -69.57769 291.50329
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30.0000 -70.56820 -69.55971 1.00849 1.70462 -69.45985 304.05425
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35.0000 -70.78056 -69.52917 1.25140 1.67315 -69.75690 269.30544
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40.0000 -70.44688 -69.20893 1.23795 1.72365 -69.28028 337.51431
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45.0000 -70.55666 -69.30664 1.25002 1.70326 -69.47274 301.57340
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50.0000 -70.41747 -69.37223 1.04524 1.71498 -69.36212 320.90558
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55.0000 -70.58535 -69.51824 1.06712 1.73121 -69.20887 339.52927
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60.0000 -70.58994 -69.35507 1.23487 1.71533 -69.35877 319.78652
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65.0000 -70.48868 -69.25534 1.23334 1.73730 -69.15139 344.03908
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70.0000 -70.81594 -69.75788 1.05805 1.70147 -69.48962 307.32667
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75.0000 -70.67710 -69.59538 1.08172 1.67992 -69.69304 283.07877
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80.0000 -70.68497 -69.44782 1.23715 1.69163 -69.58245 295.96910
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85.0000 -70.70635 -69.71712 0.98924 1.70453 -69.46068 303.60087
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90.0000 -70.79174 -69.53976 1.25199 1.69213 -69.57773 291.15049
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95.0000 -70.66140 -69.48796 1.17343 1.67441 -69.74503 272.81413
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100.0000 -70.46377 -69.18945 1.27432 1.71984 -69.31616 334.82360
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105.0000 -70.92607 -70.09645 0.82962 1.69050 -69.59319 301.58712
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110.0000 -70.63203 -69.57770 1.05433 1.66453 -69.83827 275.38938
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115.0000 -70.19886 -68.94663 1.25223 1.74063 -69.12001 357.25945
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120.0000 -70.79152 -69.51849 1.27303 1.71888 -69.32529 342.87617
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125.0000 -70.69889 -69.34062 1.35827 1.70792 -69.42870 318.39571
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130.0000 -70.46635 -68.89883 1.56752 1.75564 -68.97832 384.84599
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135.0000 -70.80505 -69.16377 1.64128 1.74175 -69.10941 359.76368
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140.0000 -70.69390 -69.49715 1.19675 1.70084 -69.49559 319.39202
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145.0000 -70.78810 -69.66516 1.12293 1.70465 -69.45957 324.93768
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150.0000 -70.53716 -69.46848 1.06867 1.69826 -69.51988 313.34546
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155.0000 -70.82334 -69.60086 1.22248 1.70275 -69.47749 307.44590
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160.0000 -70.75015 -69.73795 1.01220 1.69061 -69.59209 307.79950
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165.0000 -71.01861 -69.91666 1.10195 1.68601 -69.63551 298.90268
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170.0000 -70.75401 -69.82546 0.92855 1.68263 -69.66745 292.13735
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175.0000 -70.96719 -69.74833 1.21886 1.67345 -69.75408 282.48039
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180.0000 -70.80279 -69.51604 1.28675 1.68247 -69.66896 295.01558
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185.0000 -70.86175 -69.34344 1.51831 1.69855 -69.51713 313.11487
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190.0000 -70.24545 -68.63194 1.61350 1.75906 -68.94603 393.74868
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195.0000 -70.74102 -69.42024 1.32078 1.74099 -69.11657 371.45381
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200.0000 -70.69654 -69.71558 0.98095 1.67788 -69.71223 287.32300
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205.0000 -70.90927 -70.05151 0.85777 1.63834 -70.08548 242.03100
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210.0000 -70.81161 -69.50031 1.31129 1.68591 -69.63651 300.78384
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215.0000 -70.72303 -69.44598 1.27705 1.70936 -69.41508 323.44828
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220.0000 -70.86221 -69.80241 1.05981 1.70270 -69.47799 319.62648
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225.0000 -70.69658 -69.62895 1.06763 1.70099 -69.49415 314.83742
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230.0000 -70.64936 -69.59273 1.05663 1.68859 -69.61118 302.73200
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235.0000 -70.87635 -69.97996 0.89638 1.67788 -69.71229 294.35916
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240.0000 -70.88370 -69.85936 1.02433 1.65881 -69.89227 266.02621
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245.0000 -70.48893 -69.40329 1.08564 1.70421 -69.46369 319.47108
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250.0000 -70.68790 -69.57684 1.11105 1.70443 -69.46165 313.05436
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MELTING PROCESS: loop number 2 T-loop= 349.00000000000000
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main_MD> interactions number 2 at Temperature= 349.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.61005 -2.94465 0.60072
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force_rgl> df(natom) 0.54703 -0.91270 1.71007
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255.0000 -70.14420 -68.94142 1.20277 1.71008 -69.40837 327.37039
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260.0000 -70.77438 -69.46093 1.31345 1.74902 -69.04082 375.69652
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265.0000 -70.56047 -69.20776 1.35272 1.70911 -69.41747 330.54356
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270.0000 -70.35300 -69.22364 1.12936 1.73483 -69.17472 357.00792
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275.0000 -70.54206 -69.15537 1.38669 1.70267 -69.47829 324.22206
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280.0000 -70.37580 -69.23573 1.14007 1.74719 -69.05805 372.82945
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285.0000 -70.33394 -69.07089 1.26305 1.73348 -69.18750 358.88426
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290.0000 -70.58088 -69.39065 1.19023 1.71738 -69.33944 336.59280
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295.0000 -70.18402 -68.51478 1.66924 1.73646 -69.15931 362.90028
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300.0000 -70.34973 -68.93162 1.41811 1.76692 -68.87181 383.76264
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305.0000 -70.53960 -69.10522 1.43438 1.75669 -68.96835 385.47749
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310.0000 -70.26169 -69.12033 1.14136 1.74665 -69.06319 369.56619
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315.0000 -70.61513 -69.24927 1.36586 1.73963 -69.12938 347.97872
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320.0000 -70.23649 -68.50722 1.72927 1.78104 -68.73852 401.98987
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325.0000 -70.12911 -68.71128 1.41783 1.80756 -68.48819 427.40837
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330.0000 -70.64692 -69.20369 1.44323 1.74883 -69.04259 362.92273
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335.0000 -70.63452 -69.56864 1.06589 1.73219 -69.19967 335.47902
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340.0000 -70.27856 -69.25359 1.02497 1.71157 -69.39427 313.58441
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345.0000 -70.58122 -69.28074 1.30048 1.73556 -69.16787 348.73020
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350.0000 -70.61354 -69.21378 1.39976 1.73715 -69.15283 366.16078
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355.0000 -70.33400 -68.79567 1.53834 1.73074 -69.21333 355.37684
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360.0000 -70.34432 -68.90009 1.44423 1.76835 -68.85828 400.17422
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365.0000 -70.51811 -69.29278 1.22533 1.74646 -69.06493 380.02305
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370.0000 -70.50170 -69.25076 1.25094 1.73229 -69.19870 346.40691
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375.0000 -70.42348 -69.22049 1.20299 1.71345 -69.37651 314.39733
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380.0000 -70.13055 -68.71883 1.41172 1.73811 -69.14376 338.51236
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385.0000 -70.37181 -69.18026 1.19155 1.74956 -69.03565 357.11678
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390.0000 -70.22825 -68.66931 1.55893 1.76295 -68.90931 370.91043
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395.0000 -70.43129 -68.78159 1.64970 1.76110 -68.92674 368.46562
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400.0000 -70.22592 -69.09616 1.12975 1.75967 -68.94027 397.75912
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405.0000 -70.84560 -69.62554 1.22006 1.72567 -69.26115 343.23434
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410.0000 -70.91192 -69.62334 1.28858 1.68569 -69.63855 298.80159
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415.0000 -70.42765 -68.91630 1.51136 1.72021 -69.31273 338.09118
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420.0000 -70.32768 -68.92970 1.39798 1.76427 -68.89679 383.46740
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425.0000 -70.67559 -69.02747 1.64811 1.73485 -69.17455 340.51950
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430.0000 -70.60748 -69.23575 1.37173 1.76004 -68.93674 370.09069
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|
435.0000 -70.91316 -69.79626 1.11690 1.67101 -69.77708 281.67908
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440.0000 -70.76670 -69.61721 1.14949 1.67253 -69.76277 286.58615
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445.0000 -70.59132 -69.09413 1.49718 1.72402 -69.27678 351.37915
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450.0000 -70.19364 -68.86324 1.33041 1.74898 -69.04115 376.86309
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455.0000 -70.43108 -69.00928 1.42180 1.74883 -69.04260 374.51237
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460.0000 -70.11907 -68.85000 1.26908 1.78969 -68.65688 415.35468
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465.0000 -70.87253 -69.55390 1.31863 1.72212 -69.29467 323.80125
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470.0000 -70.14312 -68.95461 1.18851 1.72969 -69.22322 336.96136
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475.0000 -70.49696 -69.65439 0.84257 1.70097 -69.49435 308.93811
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480.0000 -70.68191 -68.96698 1.71494 1.72739 -69.24498 350.10231
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485.0000 -70.60544 -69.12018 1.48526 1.75109 -69.02122 382.37925
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490.0000 -70.25125 -68.68277 1.56848 1.75505 -68.98383 371.78080
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495.0000 -70.40703 -68.99448 1.41255 1.76322 -68.90678 398.09019
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500.0000 -69.82054 -68.52519 1.29535 1.77112 -68.83219 393.10835
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MELTING PROCESS: loop number 3 T-loop= 374.00000000000000
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main_MD> interactions number 3 at Temperature= 374.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.79414 0.14806 1.41439
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force_rgl> df(natom) -0.33617 -0.49176 -2.68161
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505.0000 -70.11651 -68.76150 1.35501 1.77247 -68.81942 393.90562
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510.0000 -70.61782 -69.20067 1.41714 1.75549 -68.97965 382.68452
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|
515.0000 -70.65457 -69.04982 1.60475 1.73129 -69.20811 358.09286
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520.0000 -70.10747 -68.77670 1.33077 1.75599 -68.97493 376.70084
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|
525.0000 -70.54626 -69.09816 1.44809 1.75534 -68.98108 378.78264
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|
530.0000 -70.02957 -68.78924 1.24033 1.76956 -68.84689 409.22233
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|
535.0000 -70.58448 -68.75662 1.82786 1.79044 -68.64982 426.60402
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|
540.0000 -71.01848 -69.37156 1.64692 1.75491 -68.98519 380.08960
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|
545.0000 -70.13363 -69.30739 0.82625 1.72662 -69.25224 350.27858
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|
550.0000 -70.82135 -69.60472 1.21663 1.69866 -69.51616 314.99135
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|
555.0000 -70.13485 -68.97875 1.15610 1.72612 -69.25691 336.72341
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|
560.0000 -70.63278 -69.16431 1.46848 1.73122 -69.20874 353.34434
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|
565.0000 -70.22396 -68.62216 1.60180 1.76659 -68.87492 397.72222
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|
570.0000 -70.30903 -68.87847 1.43057 1.77881 -68.75959 413.15384
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|
575.0000 -70.32052 -68.99081 1.32970 1.74353 -69.09263 374.68468
|
|
580.0000 -70.66129 -69.37679 1.28450 1.73680 -69.15610 358.92084
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|
585.0000 -70.36638 -68.79429 1.57209 1.73867 -69.13844 364.27922
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|
590.0000 -70.01648 -68.80884 1.20764 1.77156 -68.82805 411.41915
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|
595.0000 -70.46258 -69.19161 1.27096 1.74993 -69.03215 379.98734
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|
600.0000 -70.63035 -69.44823 1.18211 1.70579 -69.44882 335.64056
|
|
605.0000 -70.43665 -69.14798 1.28867 1.72618 -69.25633 357.19268
|
|
610.0000 -70.19575 -68.97818 1.21757 1.71659 -69.34687 333.71119
|
|
615.0000 -70.25774 -68.93252 1.32522 1.74890 -69.04191 361.51937
|
|
620.0000 -70.48154 -69.23996 1.24158 1.74394 -69.08869 369.98759
|
|
625.0000 -70.17115 -68.90259 1.26855 1.75511 -68.98329 384.22867
|
|
630.0000 -70.38883 -68.77355 1.61528 1.75158 -69.01663 379.41091
|
|
635.0000 -70.29751 -69.00791 1.28960 1.78527 -68.69857 415.51795
|
|
640.0000 -70.60087 -69.12399 1.47688 1.74040 -69.12217 363.27731
|
|
645.0000 -70.04155 -68.75785 1.28370 1.76101 -68.92762 381.77643
|
|
650.0000 -70.22575 -69.16793 1.05782 1.77182 -68.82556 391.79923
|
|
655.0000 -70.78513 -69.37544 1.40969 1.70735 -69.43409 301.38778
|
|
660.0000 -71.07162 -70.00016 1.07146 1.67846 -69.70681 287.71986
|
|
665.0000 -70.32523 -69.09083 1.23440 1.71832 -69.33052 338.07496
|
|
670.0000 -70.42567 -69.31857 1.10710 1.74674 -69.06232 376.91155
|
|
675.0000 -70.12495 -68.99751 1.12744 1.72427 -69.27440 345.06523
|
|
680.0000 -70.41913 -69.23035 1.18878 1.76195 -68.91872 385.65551
|
|
685.0000 -70.60851 -69.12375 1.48476 1.71949 -69.31950 330.96940
|
|
690.0000 -70.40612 -69.14181 1.26431 1.76225 -68.91591 384.91117
|
|
695.0000 -70.76417 -69.63356 1.13061 1.71876 -69.32638 347.59931
|
|
700.0000 -70.52696 -69.51242 1.01454 1.70196 -69.48497 319.83559
|
|
705.0000 -70.19922 -68.75285 1.44637 1.74645 -69.06501 377.89193
|
|
710.0000 -70.24556 -68.97121 1.27435 1.75817 -68.95437 385.35137
|
|
715.0000 -70.55743 -69.18207 1.37536 1.74871 -69.04369 363.16436
|
|
720.0000 -70.43152 -68.92454 1.50698 1.74614 -69.06794 386.67608
|
|
725.0000 -70.64521 -69.48354 1.16167 1.75298 -69.00340 390.51751
|
|
730.0000 -70.75616 -69.46748 1.28868 1.71534 -69.35871 338.25440
|
|
735.0000 -70.56263 -69.62166 0.94097 1.70776 -69.43027 326.33581
|
|
740.0000 -70.36805 -69.37718 0.99087 1.70106 -69.49345 318.39865
|
|
745.0000 -70.38046 -68.92763 1.45283 1.74284 -69.09909 370.48054
|
|
750.0000 -70.39243 -68.86374 1.52868 1.77088 -68.83444 371.68263
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|
MELTING PROCESS: loop number 4 T-loop= 399.00000000000000
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main_MD> interactions number 4 at Temperature= 399.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.77507 2.10688 0.83190
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|
force_rgl> df(natom) 2.41362 0.83760 0.05006
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|
755.0000 -70.21651 -69.20985 1.00666 1.76593 -68.88111 386.78878
|
|
760.0000 -70.35781 -68.83361 1.52419 1.74484 -69.08021 366.42019
|
|
765.0000 -70.45535 -68.65096 1.80440 1.78142 -68.73492 399.28091
|
|
770.0000 -70.17162 -68.80728 1.36435 1.76265 -68.91209 375.56721
|
|
775.0000 -70.14750 -68.94455 1.20295 1.78115 -68.73746 411.26987
|
|
780.0000 -70.45831 -69.09335 1.36497 1.76719 -68.86924 391.08411
|
|
785.0000 -70.65899 -69.17199 1.48700 1.76202 -68.91809 387.19197
|
|
790.0000 -70.47568 -68.72720 1.74848 1.77106 -68.83275 408.87922
|
|
795.0000 -70.19500 -68.94343 1.25157 1.74786 -69.05173 382.77793
|
|
800.0000 -70.10921 -68.57004 1.53917 1.77931 -68.75488 408.80218
|
|
805.0000 -70.05456 -68.39514 1.65942 1.81841 -68.38583 433.31094
|
|
810.0000 -70.20079 -68.87627 1.32451 1.78091 -68.73971 391.58945
|
|
815.0000 -70.04090 -68.36823 1.67267 1.81101 -68.45564 426.95041
|
|
820.0000 -70.14255 -68.48471 1.65784 1.82336 -68.33909 426.78349
|
|
825.0000 -69.73319 -68.21142 1.52178 1.85044 -68.08341 449.87930
|
|
830.0000 -70.26917 -68.57504 1.69413 1.81257 -68.44095 426.92181
|
|
835.0000 -70.77669 -69.60181 1.17488 1.73339 -69.18830 338.14046
|
|
840.0000 -70.32547 -68.90181 1.42366 1.71019 -69.40730 339.39223
|
|
845.0000 -70.33323 -68.56631 1.76692 1.77850 -68.76255 422.14068
|
|
850.0000 -70.46647 -69.17663 1.28984 1.76756 -68.86577 394.35927
|
|
855.0000 -70.43685 -69.19909 1.23776 1.74631 -69.06638 367.23740
|
|
860.0000 -70.28501 -68.96707 1.31794 1.72825 -69.23682 355.77001
|
|
865.0000 -70.54294 -69.18723 1.35571 1.74843 -69.04639 375.74986
|
|
870.0000 -70.34003 -68.97606 1.36398 1.77416 -68.80346 403.56558
|
|
875.0000 -70.38355 -69.04681 1.33674 1.74962 -69.03508 371.41873
|
|
880.0000 -70.60468 -68.78028 1.82440 1.77891 -68.75863 412.59162
|
|
885.0000 -69.94983 -68.23177 1.71806 1.80242 -68.53671 435.95769
|
|
890.0000 -70.22912 -68.16506 2.06406 1.84708 -68.11513 487.18718
|
|
895.0000 -70.35462 -68.87962 1.47501 1.81510 -68.41699 451.53934
|
|
900.0000 -70.23279 -68.64868 1.58411 1.75931 -68.94360 392.46762
|
|
905.0000 -70.26336 -68.76596 1.49740 1.78156 -68.73360 411.23602
|
|
910.0000 -70.30544 -68.91331 1.39214 1.75162 -69.01621 389.61400
|
|
915.0000 -70.16594 -68.71799 1.44795 1.76590 -68.88144 407.64720
|
|
920.0000 -70.28288 -68.85824 1.42464 1.75884 -68.94811 391.85287
|
|
925.0000 -70.31843 -68.82111 1.49733 1.77358 -68.80897 413.46855
|
|
930.0000 -70.23503 -68.84305 1.39198 1.75473 -68.98683 383.73996
|
|
935.0000 -69.89894 -68.53133 1.36761 1.78339 -68.71637 419.73374
|
|
940.0000 -70.29871 -68.79578 1.50293 1.80368 -68.52479 415.21775
|
|
945.0000 -69.90179 -68.28442 1.61736 1.80725 -68.49111 415.53147
|
|
950.0000 -70.09104 -68.48697 1.60408 1.81431 -68.42453 407.30663
|
|
955.0000 -70.37702 -69.05744 1.31958 1.78030 -68.74548 389.02099
|
|
960.0000 -69.78080 -68.31673 1.46407 1.78099 -68.73905 382.17672
|
|
965.0000 -69.96908 -68.39592 1.57316 1.81784 -68.39116 430.74566
|
|
970.0000 -69.97933 -68.27550 1.70383 1.84261 -68.15739 473.00419
|
|
975.0000 -70.57045 -68.55528 2.01517 1.81419 -68.42559 426.82826
|
|
980.0000 -70.10635 -68.20082 1.90553 1.79708 -68.58714 385.25570
|
|
985.0000 -70.39634 -68.86164 1.53470 1.81325 -68.43452 427.09262
|
|
990.0000 -70.09729 -68.70372 1.39357 1.77933 -68.75468 393.26267
|
|
995.0000 -70.37613 -68.76918 1.60695 1.81990 -68.37175 441.77136
|
|
1000.0000 -69.79541 -68.63896 1.15645 1.76196 -68.91858 356.89567
|
|
MELTING PROCESS: loop number 5 T-loop= 424.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 424.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.37320 3.82854 3.47428
|
|
force_rgl> df(natom) 1.56784 0.55767 0.51207
|
|
1005.0000 -69.57159 -67.68622 1.88536 1.85225 -68.06639 451.07554
|
|
1010.0000 -70.23049 -68.40119 1.82929 1.85995 -67.99373 463.82052
|
|
1015.0000 -69.91437 -67.90788 2.00649 1.81937 -68.37672 447.37088
|
|
1020.0000 -69.86288 -68.29724 1.56564 1.84150 -68.16780 462.72775
|
|
1025.0000 -69.97999 -68.59986 1.38013 1.79696 -68.58822 408.95627
|
|
1030.0000 -70.20007 -68.54755 1.65252 1.82451 -68.32820 444.38955
|
|
1035.0000 -69.87575 -68.06250 1.81324 1.81897 -68.38046 426.70390
|
|
1040.0000 -70.40601 -68.69418 1.71183 1.83074 -68.26943 473.62199
|
|
1045.0000 -70.09322 -68.55011 1.54311 1.79403 -68.61589 419.64459
|
|
1050.0000 -70.28451 -68.76976 1.51475 1.78316 -68.71852 412.55643
|
|
1055.0000 -69.93494 -68.49344 1.44149 1.77885 -68.75920 406.18509
|
|
1060.0000 -70.34222 -68.60016 1.74206 1.78716 -68.68073 410.19195
|
|
1065.0000 -69.78509 -67.69287 2.09223 1.82413 -68.33180 445.94981
|
|
1070.0000 -69.76481 -68.11685 1.64796 1.86729 -67.92436 456.75166
|
|
1075.0000 -69.72256 -68.27782 1.44475 1.81935 -68.37692 420.82792
|
|
1080.0000 -70.16782 -68.68890 1.47892 1.81921 -68.37823 410.27511
|
|
1085.0000 -69.96104 -68.55660 1.40445 1.78081 -68.74072 377.02253
|
|
1090.0000 -69.71856 -68.11476 1.60380 1.81903 -68.37997 419.47304
|
|
1095.0000 -69.60498 -67.69994 1.90503 1.88589 -67.74884 497.67575
|
|
1100.0000 -69.82492 -68.15364 1.67128 1.87782 -67.82499 466.51283
|
|
1105.0000 -70.01362 -68.27600 1.73762 1.87216 -67.87841 439.18955
|
|
1110.0000 -70.02408 -68.41002 1.61406 1.82361 -68.33675 424.31820
|
|
1115.0000 -70.10850 -68.72771 1.38079 1.81066 -68.45897 414.24033
|
|
1120.0000 -69.96875 -68.80329 1.16546 1.77672 -68.77933 375.33325
|
|
1125.0000 -70.20495 -68.80994 1.39502 1.78370 -68.71346 401.67653
|
|
1130.0000 -69.91817 -68.65132 1.26685 1.80879 -68.47659 423.28107
|
|
1135.0000 -70.09720 -68.18286 1.91433 1.82525 -68.32126 428.84813
|
|
1140.0000 -70.37163 -68.77718 1.59445 1.80601 -68.50284 423.97522
|
|
1145.0000 -69.90347 -68.63472 1.26874 1.82504 -68.32317 432.82160
|
|
1150.0000 -70.12149 -68.47045 1.65104 1.79584 -68.59885 406.80539
|
|
1155.0000 -70.00857 -68.27492 1.73365 1.83942 -68.18749 437.71680
|
|
1160.0000 -70.21722 -68.77317 1.44405 1.80063 -68.55365 393.04001
|
|
1165.0000 -70.31059 -68.99739 1.31320 1.77863 -68.76131 380.72637
|
|
1170.0000 -70.15300 -68.64875 1.50426 1.76877 -68.85436 378.27091
|
|
1175.0000 -70.26190 -68.97216 1.28974 1.76758 -68.86559 369.48634
|
|
1180.0000 -70.21558 -68.53971 1.67587 1.75115 -69.02062 358.20921
|
|
1185.0000 -70.37659 -69.01088 1.36571 1.73584 -69.16518 340.49708
|
|
1190.0000 -70.05491 -68.41848 1.63643 1.80110 -68.54922 404.53495
|
|
1195.0000 -70.20852 -68.59518 1.61334 1.80689 -68.49453 437.01005
|
|
1200.0000 -70.34393 -68.14285 2.20108 1.83700 -68.21028 479.77925
|
|
1205.0000 -69.68289 -67.84632 1.83657 1.88925 -67.71716 517.96333
|
|
1210.0000 -69.49987 -67.86266 1.63720 1.84769 -68.10938 453.81136
|
|
1215.0000 -69.67558 -68.06412 1.61146 1.84448 -68.13968 453.19411
|
|
1220.0000 -70.49382 -68.90498 1.58885 1.81106 -68.45512 426.44898
|
|
1225.0000 -70.44645 -68.92939 1.51706 1.75303 -69.00293 369.23642
|
|
1230.0000 -69.98243 -68.42607 1.55636 1.76565 -68.88378 374.20258
|
|
1235.0000 -70.06240 -68.36414 1.69826 1.81528 -68.41538 436.14805
|
|
1240.0000 -70.59430 -68.92721 1.66709 1.78981 -68.65576 419.29357
|
|
1245.0000 -70.18040 -67.81279 2.36762 1.80166 -68.54390 425.43687
|
|
1250.0000 -69.18557 -67.46633 1.71923 1.88451 -67.76187 493.74211
|
|
MELTING PROCESS: loop number 6 T-loop= 449.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 449.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.96992 -0.21157 -1.89306
|
|
force_rgl> df(natom) 0.10689 1.10342 0.49192
|
|
1255.0000 -69.33992 -67.55971 1.78021 1.89898 -67.62527 524.82850
|
|
1260.0000 -69.32742 -67.50035 1.82707 1.90002 -67.61550 529.95345
|
|
1265.0000 -69.84182 -67.76814 2.07368 1.87961 -67.80807 528.88102
|
|
1270.0000 -70.15602 -68.40935 1.74667 1.83121 -68.26494 468.89271
|
|
1275.0000 -70.36427 -69.02133 1.34293 1.78099 -68.73896 411.36598
|
|
1280.0000 -69.93458 -68.58401 1.35056 1.78801 -68.67271 420.92617
|
|
1285.0000 -69.81954 -67.96393 1.85561 1.79505 -68.60629 423.83234
|
|
1290.0000 -70.30687 -68.53817 1.76870 1.84635 -68.12211 497.22480
|
|
1295.0000 -70.06242 -68.60903 1.45339 1.80866 -68.47781 440.88413
|
|
1300.0000 -70.02180 -68.24434 1.77746 1.78228 -68.72686 421.01980
|
|
1305.0000 -69.56378 -68.12874 1.43503 1.85159 -68.07257 463.93258
|
|
1310.0000 -69.55383 -68.02046 1.53337 1.85272 -68.06193 454.26845
|
|
1315.0000 -69.74677 -67.81172 1.93505 1.87319 -67.86874 506.16140
|
|
1320.0000 -70.12172 -68.51272 1.60900 1.82934 -68.28262 430.58529
|
|
1325.0000 -69.61192 -68.33047 1.28144 1.80619 -68.50118 424.41758
|
|
1330.0000 -69.81238 -67.73054 2.08184 1.85051 -68.08278 489.14997
|
|
1335.0000 -70.13315 -68.08502 2.04813 1.85587 -68.03221 491.82063
|
|
1340.0000 -70.14681 -68.64035 1.50646 1.81300 -68.43690 427.57604
|
|
1345.0000 -69.62441 -68.18054 1.44387 1.80738 -68.48993 432.63550
|
|
1350.0000 -69.53704 -68.22430 1.31273 1.82757 -68.29931 430.75747
|
|
1355.0000 -69.68129 -67.94261 1.73868 1.87923 -67.81169 496.75453
|
|
1360.0000 -69.52232 -67.84012 1.68220 1.87207 -67.87924 461.21917
|
|
1365.0000 -70.19998 -68.80585 1.39413 1.79220 -68.63317 392.43696
|
|
1370.0000 -69.85051 -68.23685 1.61366 1.82609 -68.31326 449.11297
|
|
1375.0000 -70.16661 -68.41485 1.75177 1.79309 -68.62480 407.05983
|
|
1380.0000 -70.12256 -68.87962 1.24294 1.81659 -68.40294 425.96198
|
|
1385.0000 -69.85820 -68.35695 1.50125 1.78858 -68.66741 386.21471
|
|
1390.0000 -70.32074 -68.68733 1.63341 1.79830 -68.57561 390.18792
|
|
1395.0000 -70.11229 -68.47683 1.63546 1.79833 -68.57533 394.16908
|
|
1400.0000 -70.07460 -68.74554 1.32906 1.79103 -68.64421 386.17677
|
|
1405.0000 -70.53283 -68.36837 2.16446 1.80642 -68.49900 415.97325
|
|
1410.0000 -69.98965 -68.37405 1.61560 1.82646 -68.30980 435.33987
|
|
1415.0000 -70.17122 -68.70324 1.46798 1.81082 -68.45740 413.74779
|
|
1420.0000 -69.87767 -68.06971 1.80796 1.83046 -68.27207 435.45728
|
|
1425.0000 -69.20580 -67.50907 1.69673 1.89360 -67.67602 515.80371
|
|
1430.0000 -69.29275 -67.57966 1.71309 1.91619 -67.46284 504.55219
|
|
1435.0000 -69.58095 -67.94142 1.63954 1.90408 -67.57713 518.34580
|
|
1440.0000 -69.44774 -67.85619 1.59155 1.86346 -67.96052 463.58067
|
|
1445.0000 -69.70578 -68.00814 1.69764 1.87414 -67.85978 481.43149
|
|
1450.0000 -70.09727 -68.53953 1.55774 1.84708 -68.11521 461.97541
|
|
1455.0000 -70.12925 -68.13301 1.99624 1.82300 -68.34245 449.29005
|
|
1460.0000 -69.52112 -67.71443 1.80669 1.85899 -68.00273 481.83287
|
|
1465.0000 -69.78214 -68.22213 1.56001 1.86137 -67.98026 490.48087
|
|
1470.0000 -69.18566 -67.79074 1.39492 1.88902 -67.71931 522.43253
|
|
1475.0000 -69.76066 -68.10445 1.65621 1.86025 -67.99088 477.94900
|
|
1480.0000 -69.79184 -67.67292 2.11892 1.86920 -67.90641 475.60691
|
|
1485.0000 -70.04229 -68.43449 1.60781 1.85740 -68.01773 477.45556
|
|
1490.0000 -70.34417 -68.42406 1.92011 1.80874 -68.47704 430.42597
|
|
1495.0000 -70.00353 -68.39086 1.61268 1.81908 -68.37948 449.23484
|
|
1500.0000 -70.50100 -68.66656 1.83444 1.76905 -68.85175 405.04010
|
|
MELTING PROCESS: loop number 7 T-loop= 474.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 474.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.94568 0.96822 0.29454
|
|
force_rgl> df(natom) 1.65974 0.26280 0.42497
|
|
1505.0000 -69.67813 -67.88521 1.79292 1.82993 -68.27704 485.79746
|
|
1510.0000 -70.12185 -68.19185 1.93001 1.86394 -67.95599 509.50694
|
|
1515.0000 -69.19938 -67.81173 1.38765 1.89265 -67.68507 528.04212
|
|
1520.0000 -69.85729 -68.24293 1.61436 1.87682 -67.83444 481.20159
|
|
1525.0000 -70.25103 -68.78972 1.46131 1.80782 -68.48574 443.10500
|
|
1530.0000 -70.63398 -68.81651 1.81747 1.78764 -68.67627 422.03173
|
|
1535.0000 -70.18061 -68.65997 1.52063 1.81657 -68.40315 445.18767
|
|
1540.0000 -69.87666 -68.17720 1.69945 1.81337 -68.43336 408.65214
|
|
1545.0000 -69.39978 -67.79758 1.60220 1.84027 -68.17944 474.54778
|
|
1550.0000 -69.70958 -67.56060 2.14899 1.87867 -67.81694 505.42319
|
|
1555.0000 -69.41546 -67.75232 1.66314 1.88852 -67.72398 501.28985
|
|
1560.0000 -69.82816 -67.70831 2.11985 1.88288 -67.77722 482.62579
|
|
1565.0000 -70.01645 -68.49365 1.52279 1.83328 -68.24540 433.31838
|
|
1570.0000 -69.55003 -67.74688 1.80315 1.83960 -68.18582 474.49142
|
|
1575.0000 -70.45499 -68.62956 1.82543 1.84826 -68.10400 468.16812
|
|
1580.0000 -70.14404 -68.51011 1.63393 1.79472 -68.60940 434.40088
|
|
1585.0000 -70.03547 -68.56803 1.46744 1.78565 -68.69504 422.63695
|
|
1590.0000 -69.59404 -68.36680 1.22724 1.80625 -68.50056 440.23203
|
|
1595.0000 -70.30736 -68.55623 1.75112 1.79787 -68.57972 426.77202
|
|
1600.0000 -70.36580 -68.95597 1.40983 1.77449 -68.80038 405.58571
|
|
1605.0000 -69.73952 -68.27255 1.46697 1.81614 -68.40722 452.16488
|
|
1610.0000 -70.44469 -68.65105 1.79364 1.81040 -68.46136 444.88086
|
|
1615.0000 -69.85581 -68.75349 1.10232 1.77592 -68.78688 391.25256
|
|
1620.0000 -70.17351 -68.49464 1.67887 1.79167 -68.63818 426.75531
|
|
1625.0000 -70.22716 -68.12961 2.09755 1.83678 -68.21236 481.64665
|
|
1630.0000 -69.52514 -67.64747 1.87766 1.87536 -67.84825 487.17137
|
|
1635.0000 -69.60712 -67.58913 2.01799 1.88159 -67.78947 518.93732
|
|
1640.0000 -69.84468 -67.68069 2.16399 1.88796 -67.72929 503.96898
|
|
1645.0000 -70.14991 -68.40816 1.74175 1.85930 -67.99985 472.85143
|
|
1650.0000 -69.31231 -67.79878 1.51353 1.83649 -68.21510 457.69023
|
|
1655.0000 -70.17879 -68.39425 1.78454 1.82180 -68.35377 425.27806
|
|
1660.0000 -69.60676 -67.56965 2.03711 1.86472 -67.94868 487.36941
|
|
1665.0000 -69.51492 -67.99731 1.51761 1.88083 -67.79664 499.20189
|
|
1670.0000 -69.81462 -68.42415 1.39047 1.82440 -68.32923 445.21672
|
|
1675.0000 -69.67450 -67.77952 1.89498 1.84249 -68.15845 448.63917
|
|
1680.0000 -69.95284 -68.02522 1.92762 1.86031 -67.99027 480.62639
|
|
1685.0000 -69.83907 -67.67289 2.16618 1.86530 -67.94314 492.87382
|
|
1690.0000 -69.26894 -67.56208 1.70686 1.91990 -67.42777 548.74603
|
|
1695.0000 -70.07256 -68.42417 1.64839 1.84568 -68.12838 476.42056
|
|
1700.0000 -69.93183 -68.61932 1.31251 1.81209 -68.44547 430.06377
|
|
1705.0000 -70.32855 -68.64421 1.68433 1.79444 -68.61206 390.99844
|
|
1710.0000 -70.26486 -68.13342 2.13144 1.81374 -68.42989 424.54284
|
|
1715.0000 -69.94018 -67.98256 1.95761 1.86903 -67.90802 493.53848
|
|
1720.0000 -69.66693 -68.03139 1.63554 1.85562 -68.03454 456.90508
|
|
1725.0000 -69.70539 -67.86195 1.84344 1.89131 -67.69767 504.56673
|
|
1730.0000 -70.15600 -68.16505 1.99096 1.88671 -67.74112 504.74737
|
|
1735.0000 -69.94267 -68.13783 1.80484 1.84314 -68.15234 450.53987
|
|
1740.0000 -70.43710 -68.98276 1.45435 1.79177 -68.63729 385.03135
|
|
1745.0000 -69.36943 -67.89566 1.47377 1.80852 -68.47919 419.94366
|
|
1750.0000 -69.96614 -68.49677 1.46937 1.83098 -68.26715 465.06135
|
|
MELTING PROCESS: loop number 8 T-loop= 499.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 499.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.13405 -0.83634 0.81776
|
|
force_rgl> df(natom) -0.12699 -0.24626 -3.78969
|
|
1755.0000 -69.84083 -68.14829 1.69254 1.82847 -68.29086 466.39179
|
|
1760.0000 -70.12550 -68.03724 2.08826 1.84482 -68.13654 457.01866
|
|
1765.0000 -69.95022 -68.22365 1.72658 1.87886 -67.81518 503.97448
|
|
1770.0000 -69.73506 -68.14112 1.59394 1.84350 -68.14901 467.91638
|
|
1775.0000 -69.76618 -68.39658 1.36961 1.82982 -68.27812 456.77612
|
|
1780.0000 -69.00727 -67.03645 1.97082 1.86269 -67.96783 466.80149
|
|
1785.0000 -69.24237 -67.43517 1.80720 1.93175 -67.31597 566.49816
|
|
1790.0000 -69.80880 -67.57762 2.23118 1.91396 -67.48387 531.63453
|
|
1795.0000 -69.81466 -67.69448 2.12018 1.87844 -67.81913 531.84188
|
|
1800.0000 -69.90597 -67.73121 2.17476 1.88951 -67.71471 502.88342
|
|
1805.0000 -70.15120 -68.15868 1.99252 1.85159 -68.07258 472.49790
|
|
1810.0000 -69.68635 -67.38429 2.30207 1.88459 -67.76114 511.80389
|
|
1815.0000 -69.63456 -67.59562 2.03893 1.93505 -67.28478 562.03377
|
|
1820.0000 -69.02682 -67.70959 1.31723 1.91042 -67.51726 537.53447
|
|
1825.0000 -69.87950 -67.82391 2.05559 1.88803 -67.72864 512.78624
|
|
1830.0000 -69.32406 -67.82469 1.49937 1.86947 -67.90380 485.28471
|
|
1835.0000 -69.61286 -67.48224 2.13062 1.91017 -67.51964 523.20484
|
|
1840.0000 -69.68664 -67.82631 1.86033 1.88694 -67.73895 513.44408
|
|
1845.0000 -69.50168 -67.70938 1.79230 1.88837 -67.72541 495.99347
|
|
1850.0000 -69.75830 -68.30196 1.45634 1.82408 -68.33231 445.35249
|
|
1855.0000 -69.82135 -67.76678 2.05457 1.84419 -68.14246 505.53882
|
|
1860.0000 -70.11214 -68.32331 1.78883 1.84528 -68.13215 448.82319
|
|
1865.0000 -69.90436 -68.27170 1.63266 1.84581 -68.12716 477.92619
|
|
1870.0000 -70.13661 -68.04772 2.08889 1.85243 -68.06467 498.26781
|
|
1875.0000 -70.29325 -68.31107 1.98219 1.87837 -67.81985 539.68091
|
|
1880.0000 -70.15537 -68.11931 2.03606 1.82172 -68.35453 452.13871
|
|
1885.0000 -69.32218 -67.58101 1.74117 1.86782 -67.91937 503.91471
|
|
1890.0000 -70.11844 -68.23648 1.88196 1.87400 -67.86103 492.01719
|
|
1895.0000 -70.05918 -68.10771 1.95147 1.85043 -68.08359 480.59968
|
|
1900.0000 -69.52864 -67.89829 1.63035 1.84556 -68.12951 465.65215
|
|
1905.0000 -70.11867 -68.36659 1.75208 1.84642 -68.12140 469.06563
|
|
1910.0000 -70.08489 -68.32557 1.75932 1.83377 -68.24076 452.70092
|
|
1915.0000 -70.12068 -68.39836 1.72232 1.81788 -68.39079 432.63992
|
|
1920.0000 -69.51648 -67.69033 1.82615 1.84149 -68.16791 458.71903
|
|
1925.0000 -69.38768 -67.40338 1.98430 1.89497 -67.66313 500.32866
|
|
1930.0000 -69.47208 -67.30021 2.17187 1.92694 -67.36137 523.80135
|
|
1935.0000 -68.89119 -66.74288 2.14830 1.95591 -67.08788 581.75238
|
|
1940.0000 -69.55758 -67.32719 2.23039 1.95169 -67.12770 557.66200
|
|
1945.0000 -69.77980 -67.31149 2.46831 1.91798 -67.44597 520.09345
|
|
1950.0000 -69.85368 -67.95407 1.89960 1.88427 -67.76409 517.20994
|
|
1955.0000 -70.37662 -68.91465 1.46197 1.84578 -68.12745 473.09074
|
|
1960.0000 -69.85773 -68.31133 1.54640 1.79739 -68.58417 418.26796
|
|
1965.0000 -70.03396 -68.32510 1.70886 1.81963 -68.37429 433.54476
|
|
1970.0000 -69.15978 -67.11305 2.04673 1.90655 -67.55378 503.36116
|
|
1975.0000 -69.57151 -68.11388 1.45763 1.93976 -67.24034 557.34714
|
|
1980.0000 -69.50508 -67.78778 1.71730 1.82784 -68.29682 426.94374
|
|
1985.0000 -70.09623 -68.09434 2.00189 1.88582 -67.74948 480.53236
|
|
1990.0000 -69.46860 -67.83279 1.63581 1.86089 -67.98485 479.52446
|
|
1995.0000 -70.08204 -68.33964 1.74240 1.87229 -67.87718 490.07490
|
|
2000.0000 -69.86610 -68.25051 1.61559 1.83670 -68.21315 483.14546
|
|
MELTING PROCESS: loop number 9 T-loop= 524.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 524.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.39937 -1.34493 2.76915
|
|
force_rgl> df(natom) 0.86415 -1.23489 0.66185
|
|
2005.0000 -69.60852 -67.61490 1.99362 1.90077 -67.60836 538.91848
|
|
2010.0000 -69.62212 -67.85478 1.76734 1.88089 -67.79608 518.87732
|
|
2015.0000 -69.21707 -67.48797 1.72910 1.90136 -67.60281 518.45216
|
|
2020.0000 -69.41780 -67.15605 2.26175 1.94141 -67.22478 538.81545
|
|
2025.0000 -69.24634 -67.52007 1.72627 1.91894 -67.43688 538.38826
|
|
2030.0000 -69.57568 -67.38113 2.19455 1.94115 -67.22724 550.51788
|
|
2035.0000 -69.95632 -67.78719 2.16913 1.89053 -67.70508 507.38275
|
|
2040.0000 -69.19729 -67.27755 1.91975 1.87706 -67.83223 455.55964
|
|
2045.0000 -70.04491 -67.88459 2.16031 1.90965 -67.52457 538.64818
|
|
2050.0000 -69.94760 -67.50752 2.44008 1.90182 -67.59850 530.42317
|
|
2055.0000 -70.30362 -68.25444 2.04918 1.86624 -67.93433 506.82937
|
|
2060.0000 -69.38209 -67.79351 1.58858 1.87135 -67.88609 491.73109
|
|
2065.0000 -68.90538 -67.09058 1.81480 1.90982 -67.52299 510.52347
|
|
2070.0000 -69.79290 -67.40672 2.38618 1.95135 -67.13097 555.07150
|
|
2075.0000 -69.52464 -67.19708 2.32756 1.90185 -67.59817 522.19652
|
|
2080.0000 -69.55799 -67.87423 1.68375 1.90348 -67.58281 497.93197
|
|
2085.0000 -69.33202 -67.90205 1.42997 1.85328 -68.05664 481.18836
|
|
2090.0000 -69.93824 -67.75484 2.18340 1.85653 -68.02597 464.63670
|
|
2095.0000 -70.13636 -67.85890 2.27745 1.86840 -67.91397 485.32036
|
|
2100.0000 -69.97348 -68.39928 1.57419 1.85602 -68.03082 476.90080
|
|
2105.0000 -69.80680 -68.34094 1.46586 1.81365 -68.43071 452.43164
|
|
2110.0000 -70.12469 -67.73797 2.38672 1.87818 -67.82160 503.72897
|
|
2115.0000 -69.79026 -67.73016 2.06010 1.91818 -67.44407 549.36419
|
|
2120.0000 -69.84296 -67.82143 2.02153 1.86427 -67.95290 493.55689
|
|
2125.0000 -70.01042 -68.19945 1.81097 1.87325 -67.86812 481.85684
|
|
2130.0000 -69.66653 -67.69442 1.97212 1.86004 -67.99285 512.53303
|
|
2135.0000 -69.53016 -67.60612 1.92405 1.88012 -67.80328 517.22150
|
|
2140.0000 -69.37246 -67.23803 2.13443 1.91788 -67.44687 538.41140
|
|
2145.0000 -69.40773 -67.17037 2.23736 1.92942 -67.33793 554.11645
|
|
2150.0000 -69.52511 -66.99705 2.52806 1.93936 -67.24411 574.72281
|
|
2155.0000 -69.65326 -67.55153 2.10173 1.92840 -67.34754 535.50610
|
|
2160.0000 -69.18235 -67.03960 2.14275 1.89517 -67.66121 481.27961
|
|
2165.0000 -68.93413 -67.18896 1.74517 1.95579 -67.08907 532.72128
|
|
2170.0000 -69.77254 -67.66195 2.11059 1.90756 -67.54434 538.80661
|
|
2175.0000 -69.54469 -67.43503 2.10966 1.91301 -67.49280 540.19692
|
|
2180.0000 -69.39601 -67.37651 2.01950 1.93010 -67.33158 572.43010
|
|
2185.0000 -70.33436 -68.44500 1.88936 1.87402 -67.86087 514.74970
|
|
2190.0000 -70.14120 -68.39454 1.74666 1.86188 -67.97544 511.73710
|
|
2195.0000 -69.74352 -67.79129 1.95223 1.84654 -68.12025 486.98951
|
|
2200.0000 -69.44599 -67.84795 1.59804 1.89836 -67.63117 535.21902
|
|
2205.0000 -69.59847 -67.59382 2.00465 1.88300 -67.77614 517.44055
|
|
2210.0000 -69.22748 -67.34251 1.88497 1.90977 -67.52343 556.45078
|
|
2215.0000 -69.59134 -67.40134 2.19000 1.89548 -67.65835 516.61253
|
|
2220.0000 -69.59145 -67.87890 1.71256 1.93304 -67.30381 545.37912
|
|
2225.0000 -69.37023 -67.38632 1.98391 1.90105 -67.60573 535.07144
|
|
2230.0000 -69.49051 -67.99926 1.49125 1.90940 -67.52694 540.65782
|
|
2235.0000 -69.92005 -68.00357 1.91648 1.84435 -68.14095 470.96335
|
|
2240.0000 -70.09952 -67.97205 2.12747 1.88134 -67.79177 514.23110
|
|
2245.0000 -69.66998 -67.64998 2.02000 1.90283 -67.58898 515.51293
|
|
2250.0000 -69.30681 -67.88168 1.42514 1.89717 -67.64238 518.66825
|
|
MELTING PROCESS: loop number 10 T-loop= 549.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 549.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.24517 2.59453 -1.35677
|
|
force_rgl> df(natom) -9.28969 7.46643 1.14536
|
|
2255.0000 -70.01650 -68.06711 1.94939 1.89572 -67.65603 500.18577
|
|
2260.0000 -69.82200 -67.83477 1.98723 1.87596 -67.84253 500.87915
|
|
2265.0000 -69.41446 -67.81009 1.60437 1.87675 -67.83515 511.75665
|
|
2270.0000 -69.99161 -67.92823 2.06339 1.90490 -67.56936 543.07646
|
|
2275.0000 -69.70475 -67.39713 2.30762 1.88944 -67.71536 503.22642
|
|
2280.0000 -68.95618 -67.40825 1.54793 1.94916 -67.15166 602.60573
|
|
2285.0000 -69.70400 -67.83030 1.87370 1.89018 -67.70834 534.42004
|
|
2290.0000 -69.38870 -67.30806 2.08063 1.91868 -67.43937 553.36288
|
|
2295.0000 -69.65885 -67.70225 1.95660 1.92932 -67.33889 546.17260
|
|
2300.0000 -70.03142 -68.35505 1.67636 1.86186 -67.97562 480.05165
|
|
2305.0000 -69.84832 -68.35266 1.49566 1.81898 -68.38044 427.41860
|
|
2310.0000 -69.09085 -66.76625 2.32460 1.90763 -67.54362 537.28234
|
|
2315.0000 -69.08716 -67.37215 1.71501 1.94965 -67.14702 539.06718
|
|
2320.0000 -70.14264 -67.78121 2.36144 1.93587 -67.27702 536.97468
|
|
2325.0000 -68.93830 -66.95352 1.98477 1.91259 -67.49685 533.02288
|
|
2330.0000 -69.46301 -67.47985 1.98315 1.93753 -67.26144 578.36437
|
|
2335.0000 -68.56525 -66.19114 2.37411 1.94734 -67.16878 594.64030
|
|
2340.0000 -69.10214 -66.75592 2.34623 2.03142 -66.37515 659.93844
|
|
2345.0000 -69.20560 -66.37575 2.82985 1.99140 -66.75291 631.27320
|
|
2350.0000 -69.29572 -66.76639 2.52933 1.98768 -66.78799 646.39987
|
|
2355.0000 -69.62252 -67.55277 2.06975 1.95755 -67.07247 565.57841
|
|
2360.0000 -69.49171 -67.42122 2.07050 1.89706 -67.64340 515.66245
|
|
2365.0000 -69.00870 -66.88893 2.11976 1.91252 -67.49750 549.21134
|
|
2370.0000 -68.92053 -67.05611 1.86442 1.94525 -67.18850 535.30453
|
|
2375.0000 -69.63319 -67.31375 2.31943 1.95788 -67.06935 561.58705
|
|
2380.0000 -69.98123 -67.86345 2.11778 1.92215 -67.40661 554.49938
|
|
2385.0000 -70.08683 -68.30184 1.78499 1.83580 -68.22164 462.06393
|
|
2390.0000 -70.07005 -68.39201 1.67804 1.80749 -68.48887 429.83027
|
|
2395.0000 -70.18771 -68.08578 2.10193 1.84586 -68.12670 458.82568
|
|
2400.0000 -69.14725 -67.10655 2.04070 1.91631 -67.46171 532.15617
|
|
2405.0000 -69.18743 -67.18278 2.00465 1.98316 -66.83070 586.51947
|
|
2410.0000 -69.67877 -67.39312 2.28565 1.94904 -67.15275 583.67962
|
|
2415.0000 -69.34585 -67.27779 2.06806 1.88825 -67.72656 503.01449
|
|
2420.0000 -69.74461 -67.19386 2.55075 1.92778 -67.35345 530.78292
|
|
2425.0000 -69.11584 -67.24500 1.87085 1.92553 -67.37465 539.19319
|
|
2430.0000 -69.65236 -67.57976 2.07260 1.90993 -67.52188 508.47531
|
|
2435.0000 -69.04530 -67.38753 1.65777 1.90981 -67.52302 528.04961
|
|
2440.0000 -69.45468 -66.84821 2.60646 1.94169 -67.22214 541.27672
|
|
2445.0000 -69.35160 -66.95059 2.40101 1.94954 -67.14806 566.08116
|
|
2450.0000 -68.73449 -67.23028 1.50421 1.92197 -67.40826 551.61920
|
|
2455.0000 -69.13634 -66.34836 2.78798 1.99616 -66.70795 589.50437
|
|
2460.0000 -69.77544 -67.58623 2.18921 1.99089 -66.75773 602.45224
|
|
2465.0000 -69.70703 -67.32613 2.38090 1.92621 -67.36821 560.06816
|
|
2470.0000 -69.69355 -67.59172 2.10183 1.96494 -67.00263 611.21499
|
|
2475.0000 -69.61037 -67.41535 2.19502 1.89965 -67.61895 536.81790
|
|
2480.0000 -69.64829 -67.65501 1.99328 1.93257 -67.30817 559.85774
|
|
2485.0000 -69.38550 -67.57055 1.81495 1.90845 -67.53587 510.42293
|
|
2490.0000 -69.51681 -67.16669 2.35012 1.90670 -67.55245 526.81731
|
|
2495.0000 -69.90822 -67.86163 2.04659 1.91325 -67.49057 539.22060
|
|
2500.0000 -69.54236 -67.54805 1.99431 1.90983 -67.52285 552.07071
|
|
MELTING PROCESS: loop number 11 T-loop= 574.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 574.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.37660 -1.20907 2.63868
|
|
force_rgl> df(natom) -0.46969 -0.10500 1.68493
|
|
2505.0000 -68.94693 -67.02577 1.92116 1.93392 -67.29552 558.39417
|
|
2510.0000 -69.34839 -67.26608 2.08231 1.95543 -67.09240 558.69182
|
|
2515.0000 -69.44326 -67.36119 2.08207 1.93603 -67.27553 588.54902
|
|
2520.0000 -69.50691 -67.56810 1.93882 1.92358 -67.39304 528.08977
|
|
2525.0000 -69.38392 -67.54562 1.83830 1.94385 -67.20175 553.06327
|
|
2530.0000 -69.79350 -67.23795 2.55555 1.91467 -67.47722 536.85878
|
|
2535.0000 -69.50082 -67.10498 2.39583 1.94522 -67.18877 576.90483
|
|
2540.0000 -69.66886 -67.35211 2.31675 1.94463 -67.19436 563.52912
|
|
2545.0000 -69.28137 -67.09116 2.19021 1.96159 -67.03431 578.91115
|
|
2550.0000 -69.42377 -66.89351 2.53026 1.97450 -66.91248 648.24022
|
|
2555.0000 -69.60515 -67.50176 2.10339 1.94367 -67.20345 560.21114
|
|
2560.0000 -69.88475 -67.91634 1.96841 1.89977 -67.61786 539.20086
|
|
2565.0000 -69.66829 -67.71390 1.95439 1.88745 -67.73411 515.33064
|
|
2570.0000 -69.78471 -67.65440 2.13031 1.90177 -67.59892 525.04910
|
|
2575.0000 -68.89238 -67.56641 1.32597 1.92528 -67.37699 562.76942
|
|
2580.0000 -69.63027 -67.36733 2.26293 1.95608 -67.08628 582.33789
|
|
2585.0000 -69.50955 -67.34912 2.16044 1.93705 -67.26594 582.36212
|
|
2590.0000 -69.78272 -67.21539 2.56733 1.93209 -67.31277 550.40379
|
|
2595.0000 -69.98784 -67.93787 2.04997 1.89762 -67.63812 546.28203
|
|
2600.0000 -68.96236 -66.87511 2.08725 1.94338 -67.20618 556.22509
|
|
2605.0000 -69.35419 -66.93436 2.41983 1.99498 -66.71914 618.11437
|
|
2610.0000 -68.74138 -66.86567 1.87571 1.97208 -66.93527 604.70505
|
|
2615.0000 -69.57092 -67.18272 2.38821 1.98419 -66.82100 605.16427
|
|
2620.0000 -70.02976 -67.72639 2.30336 1.88491 -67.75804 495.47092
|
|
2625.0000 -69.50314 -67.15203 2.35111 1.95109 -67.13340 601.34391
|
|
2630.0000 -69.79484 -67.10706 2.68778 1.92172 -67.41061 529.37839
|
|
2635.0000 -69.62062 -68.09266 1.52795 1.92331 -67.39563 544.66954
|
|
2640.0000 -69.95688 -68.29321 1.66367 1.86523 -67.94389 483.46941
|
|
2645.0000 -70.05096 -68.41906 1.63190 1.85477 -68.04256 466.34128
|
|
2650.0000 -69.29755 -67.47730 1.82025 1.83475 -68.23160 460.53874
|
|
2655.0000 -69.33111 -67.44663 1.88449 1.91175 -67.50471 521.42028
|
|
2660.0000 -69.41957 -67.43604 1.98353 1.92961 -67.33612 558.32286
|
|
2665.0000 -68.97386 -67.18663 1.78723 1.93436 -67.29130 536.69834
|
|
2670.0000 -69.20056 -67.49194 1.70862 1.93391 -67.29554 534.52181
|
|
2675.0000 -70.08924 -67.86251 2.22673 1.88248 -67.78100 491.66146
|
|
2680.0000 -68.92957 -66.55852 2.37106 1.93385 -67.29610 560.78319
|
|
2685.0000 -69.41604 -67.30771 2.10833 1.96458 -67.00612 585.78706
|
|
2690.0000 -69.24867 -66.99792 2.25075 1.94565 -67.18476 525.03514
|
|
2695.0000 -69.52231 -67.71947 1.80284 1.93090 -67.32403 527.31142
|
|
2700.0000 -69.29690 -67.53075 1.76615 1.93568 -67.27886 542.72903
|
|
2705.0000 -69.61474 -67.61216 2.00259 1.92590 -67.37119 548.76007
|
|
2710.0000 -69.05486 -67.21463 1.84022 1.91732 -67.45218 534.19516
|
|
2715.0000 -69.38065 -67.13526 2.24539 1.94549 -67.18629 581.05656
|
|
2720.0000 -69.87310 -67.88653 1.98657 1.90966 -67.52447 546.81878
|
|
2725.0000 -70.09164 -68.20080 1.89084 1.84191 -68.16395 486.99658
|
|
2730.0000 -69.22412 -67.51833 1.70579 1.87211 -67.87890 501.22924
|
|
2735.0000 -69.36592 -67.17149 2.19443 1.93816 -67.25548 549.49919
|
|
2740.0000 -68.47684 -66.57395 1.90289 1.98106 -66.85048 596.21036
|
|
2745.0000 -68.86148 -67.25243 1.60905 1.97752 -66.88397 575.28289
|
|
2750.0000 -69.80112 -67.51165 2.28947 1.89372 -67.67492 512.10347
|
|
MELTING PROCESS: loop number 12 T-loop= 599.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 599.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.81690 2.02649 -2.04611
|
|
force_rgl> df(natom) 1.13125 -2.10596 0.32513
|
|
2755.0000 -69.56846 -67.34231 2.22615 1.92190 -67.40896 562.86990
|
|
2760.0000 -69.14825 -67.31587 1.83239 1.92870 -67.34479 549.52161
|
|
2765.0000 -69.27328 -67.47042 1.80286 1.95707 -67.07697 566.80441
|
|
2770.0000 -68.96737 -66.61018 2.35719 1.93211 -67.31252 545.09596
|
|
2775.0000 -69.34430 -66.18930 3.15500 2.03395 -66.35131 667.80190
|
|
2780.0000 -68.36455 -66.33187 2.03267 2.04318 -66.26414 675.83940
|
|
2785.0000 -68.74733 -65.94915 2.79818 2.06723 -66.03716 640.04620
|
|
2790.0000 -68.45432 -66.53172 1.92260 2.00548 -66.62000 628.52818
|
|
2795.0000 -69.07115 -66.29521 2.77594 2.01498 -66.53035 640.52009
|
|
2800.0000 -68.95348 -66.50059 2.45290 2.00073 -66.66484 641.68287
|
|
2805.0000 -68.79337 -66.33066 2.46270 2.02263 -66.45814 636.54797
|
|
2810.0000 -69.57202 -67.86116 1.71086 1.98019 -66.85869 598.59739
|
|
2815.0000 -69.22422 -67.20304 2.02118 1.95650 -67.08237 580.61894
|
|
2820.0000 -69.42436 -67.04982 2.37453 1.93975 -67.24046 565.89285
|
|
2825.0000 -69.20678 -67.25580 1.95098 1.95990 -67.05023 586.04165
|
|
2830.0000 -68.65555 -66.44144 2.21411 2.02855 -66.40221 645.96098
|
|
2835.0000 -69.74758 -67.26526 2.48233 2.01378 -66.54168 643.81465
|
|
2840.0000 -69.02469 -66.54885 2.47584 1.94904 -67.15274 572.00013
|
|
2845.0000 -69.24805 -67.42299 1.82506 1.92934 -67.33868 555.36803
|
|
2850.0000 -68.58578 -66.78648 1.79930 1.96821 -66.97177 580.84837
|
|
2855.0000 -69.18008 -66.53303 2.64705 2.00637 -66.61160 586.00768
|
|
2860.0000 -69.41659 -67.17465 2.24193 1.98993 -66.76676 616.94465
|
|
2865.0000 -69.40260 -67.49038 1.91222 1.91802 -67.44560 541.16365
|
|
2870.0000 -69.03928 -66.95181 2.08746 1.91601 -67.46456 544.64025
|
|
2875.0000 -68.87940 -66.88301 1.99639 1.97938 -66.86637 582.10055
|
|
2880.0000 -68.72756 -66.45648 2.27108 2.02474 -66.43820 618.19806
|
|
2885.0000 -69.55176 -67.02006 2.53170 1.97548 -66.90315 601.11767
|
|
2890.0000 -68.47398 -66.28155 2.19244 1.98880 -66.77749 614.72585
|
|
2895.0000 -68.80133 -66.21467 2.58666 2.06714 -66.03799 660.59772
|
|
2900.0000 -68.50021 -65.40563 3.09459 2.10914 -65.64152 712.49916
|
|
2905.0000 -68.93185 -66.31227 2.61959 2.09171 -65.80607 685.28093
|
|
2910.0000 -68.28282 -65.83886 2.44396 2.05910 -66.11391 666.81662
|
|
2915.0000 -69.21695 -67.19353 2.02342 2.05291 -66.17233 664.00233
|
|
2920.0000 -69.48821 -67.95379 1.53443 1.95196 -67.12517 575.78761
|
|
2925.0000 -69.53295 -67.57821 1.95474 1.88882 -67.72122 506.82888
|
|
2930.0000 -69.18039 -67.03401 2.14637 1.90107 -67.60557 539.74763
|
|
2935.0000 -69.32103 -66.89795 2.42308 1.97659 -66.89274 593.00602
|
|
2940.0000 -68.84625 -66.91964 1.92661 1.98670 -66.79731 609.98923
|
|
2945.0000 -68.72571 -66.62235 2.10336 1.97480 -66.90962 613.23313
|
|
2950.0000 -68.96243 -66.61649 2.34595 2.01012 -66.57626 591.62806
|
|
2955.0000 -68.58995 -65.73330 2.85665 2.06445 -66.06337 640.12945
|
|
2960.0000 -68.88181 -66.45973 2.42208 2.06819 -66.02809 653.80145
|
|
2965.0000 -68.86618 -66.58598 2.28020 2.01496 -66.53050 630.03704
|
|
2970.0000 -69.06118 -66.81973 2.24145 2.00059 -66.66617 581.74199
|
|
2975.0000 -68.97858 -66.68077 2.29782 1.98218 -66.83995 603.34974
|
|
2980.0000 -68.66477 -66.51707 2.14770 1.98858 -66.77952 600.70776
|
|
2985.0000 -69.23039 -66.80175 2.42864 1.94361 -67.20399 536.37958
|
|
2990.0000 -69.09772 -66.81632 2.28140 1.99843 -66.68660 643.52366
|
|
2995.0000 -68.89264 -65.92379 2.96885 2.01466 -66.53336 632.28178
|
|
3000.0000 -69.00507 -67.04305 1.96202 2.01141 -66.56402 622.18732
|
|
MELTING PROCESS: loop number 13 T-loop= 624.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 624.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.80666 -3.62694 -0.91432
|
|
force_rgl> df(natom) -0.87087 1.37884 -2.26739
|
|
3005.0000 -69.05873 -66.79401 2.26472 1.99597 -66.70981 617.41315
|
|
3010.0000 -68.84556 -66.72861 2.11695 2.03818 -66.31135 670.49257
|
|
3015.0000 -68.83771 -66.82793 2.00978 1.99247 -66.74279 616.59297
|
|
3020.0000 -68.96151 -66.82438 2.13713 1.96772 -66.97640 572.58949
|
|
3025.0000 -69.70271 -67.10110 2.60161 1.95067 -67.13740 555.08137
|
|
3030.0000 -68.92379 -66.90704 2.01675 1.96287 -67.02219 572.71943
|
|
3035.0000 -68.46608 -66.57541 1.89067 1.99115 -66.75527 594.21296
|
|
3040.0000 -69.06524 -66.81699 2.24825 1.99921 -66.67924 610.05487
|
|
3045.0000 -68.56432 -66.33122 2.23311 2.00653 -66.61011 615.43991
|
|
3050.0000 -68.71162 -66.25816 2.45347 2.03183 -66.37125 645.32875
|
|
3055.0000 -69.81147 -67.17927 2.63220 2.02414 -66.44391 666.69007
|
|
3060.0000 -68.87959 -66.13672 2.74288 2.03417 -66.34919 667.03560
|
|
3065.0000 -68.51291 -66.44151 2.07139 2.03401 -66.35074 641.11344
|
|
3070.0000 -68.82299 -66.23686 2.58613 2.06768 -66.03293 670.49121
|
|
3075.0000 -68.99107 -66.17541 2.81566 2.05428 -66.15942 641.75884
|
|
3080.0000 -69.09195 -66.75195 2.34000 2.00053 -66.66670 625.38983
|
|
3085.0000 -69.58052 -67.09858 2.48195 1.95845 -67.06392 596.18013
|
|
3090.0000 -69.01563 -66.71150 2.30414 2.00360 -66.63776 585.29088
|
|
3095.0000 -69.28488 -67.33224 1.95264 1.95732 -67.07460 549.45299
|
|
3100.0000 -68.71367 -66.55968 2.15399 1.99726 -66.69761 622.77547
|
|
3105.0000 -68.96877 -66.51200 2.45677 2.00740 -66.60192 623.51491
|
|
3110.0000 -69.11315 -66.98081 2.13235 1.99221 -66.74526 613.39879
|
|
3115.0000 -69.16405 -66.87456 2.28950 1.98225 -66.83927 597.72747
|
|
3120.0000 -68.44782 -66.41364 2.03418 2.01882 -66.49412 616.36076
|
|
3125.0000 -69.35788 -67.06614 2.29174 1.96940 -66.96056 585.64052
|
|
3130.0000 -69.23154 -66.93165 2.29989 1.93081 -67.32488 546.17334
|
|
3135.0000 -69.33004 -67.25016 2.07988 1.95827 -67.06568 574.12604
|
|
3140.0000 -68.76625 -66.40278 2.36347 1.98479 -66.81531 579.47206
|
|
3145.0000 -68.52723 -66.03367 2.49357 2.02778 -66.40957 590.63886
|
|
3150.0000 -69.11069 -66.57222 2.53847 2.01611 -66.51971 613.34829
|
|
3155.0000 -68.77877 -66.04777 2.73100 2.04406 -66.25589 663.12475
|
|
3160.0000 -68.97988 -66.22142 2.75846 2.03630 -66.32906 644.32535
|
|
3165.0000 -69.25017 -66.71697 2.53320 2.04818 -66.21699 670.56993
|
|
3170.0000 -68.37643 -66.41903 1.95740 1.98211 -66.84057 598.33447
|
|
3175.0000 -68.20531 -65.84422 2.36109 2.04205 -66.27484 628.54738
|
|
3180.0000 -68.07351 -65.10048 2.97303 2.11651 -65.57201 776.55936
|
|
3185.0000 -67.91479 -65.04717 2.86762 2.18758 -64.90119 829.12829
|
|
3190.0000 -68.31735 -66.17328 2.14407 2.10056 -65.72257 718.20600
|
|
3195.0000 -69.09201 -66.21852 2.87349 2.06832 -66.02685 688.05037
|
|
3200.0000 -68.96982 -66.09805 2.87177 2.03791 -66.31390 640.57292
|
|
3205.0000 -68.78847 -66.14213 2.64634 2.01490 -66.53113 651.22407
|
|
3210.0000 -69.15710 -66.73595 2.42115 2.03774 -66.31548 658.34158
|
|
3215.0000 -68.50366 -66.10229 2.40137 2.06781 -66.03167 692.96098
|
|
3220.0000 -68.48113 -66.13544 2.34569 2.08106 -65.90656 691.11119
|
|
3225.0000 -68.69047 -66.38049 2.30997 2.05201 -66.18079 682.48631
|
|
3230.0000 -68.64511 -66.11269 2.53242 2.04583 -66.23919 655.48945
|
|
3235.0000 -68.43746 -66.27742 2.16004 2.07584 -65.95586 719.30124
|
|
3240.0000 -68.40483 -65.97336 2.43147 2.05252 -66.17602 671.57505
|
|
3245.0000 -68.81322 -67.07976 1.73346 1.97828 -66.87676 527.57251
|
|
3250.0000 -69.08396 -67.01957 2.06439 1.97270 -66.92943 556.50206
|
|
MELTING PROCESS: loop number 14 T-loop= 649.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 649.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.28496 -0.00711 1.55732
|
|
force_rgl> df(natom) 0.77226 1.91926 1.13683
|
|
3255.0000 -68.08456 -66.11617 1.96839 2.03676 -66.32474 655.80745
|
|
3260.0000 -68.49093 -66.06556 2.42537 2.08004 -65.91626 710.92222
|
|
3265.0000 -68.76267 -66.53803 2.22464 2.05598 -66.14333 694.58365
|
|
3270.0000 -68.79090 -66.25184 2.53906 2.04215 -66.27384 669.07120
|
|
3275.0000 -69.27192 -66.34271 2.92921 2.04298 -66.26600 670.66500
|
|
3280.0000 -69.53821 -66.65915 2.87906 2.02059 -66.47741 657.19798
|
|
3285.0000 -68.26521 -66.25969 2.00552 2.00252 -66.64793 595.24773
|
|
3290.0000 -69.03964 -66.25960 2.78004 2.04210 -66.27438 649.16758
|
|
3295.0000 -69.09703 -66.57141 2.52562 2.02077 -66.47568 631.57891
|
|
3300.0000 -69.22125 -66.16814 3.05311 2.03541 -66.33752 663.91354
|
|
3305.0000 -68.75950 -66.53759 2.22191 2.04859 -66.21310 661.31155
|
|
3310.0000 -68.67093 -66.39097 2.27996 2.07057 -66.00562 692.39896
|
|
3315.0000 -68.65813 -66.41928 2.23885 1.99859 -66.68503 634.69581
|
|
3320.0000 -68.71215 -66.44984 2.26231 2.03713 -66.32130 645.09291
|
|
3325.0000 -68.78117 -66.89913 1.88204 1.96861 -66.96807 572.87682
|
|
3330.0000 -68.54798 -65.94221 2.60576 2.03852 -66.30817 623.06848
|
|
3335.0000 -68.79964 -65.98177 2.81787 2.05284 -66.17298 656.66597
|
|
3340.0000 -67.87684 -64.93609 2.94075 2.13353 -65.41137 737.08184
|
|
3345.0000 -68.09038 -65.65321 2.43717 2.11343 -65.60102 733.31539
|
|
3350.0000 -69.05007 -66.38099 2.66909 2.07251 -65.98735 679.88853
|
|
3355.0000 -69.24863 -66.73202 2.51661 2.00487 -66.62576 626.60586
|
|
3360.0000 -68.16821 -65.92164 2.24657 2.04379 -66.25843 675.31114
|
|
3365.0000 -69.26747 -66.06632 3.20115 2.04891 -66.21003 660.19702
|
|
3370.0000 -68.55415 -66.55343 2.00073 2.04100 -66.28470 662.78097
|
|
3375.0000 -69.34056 -66.78532 2.55524 1.99303 -66.73752 598.62570
|
|
3380.0000 -68.69178 -66.43061 2.26117 2.03824 -66.31075 646.61134
|
|
3385.0000 -69.17972 -66.90069 2.27903 2.00043 -66.66765 591.52098
|
|
3390.0000 -69.15953 -66.50546 2.65408 2.03441 -66.34695 624.98059
|
|
3395.0000 -69.25740 -66.95969 2.29771 1.99035 -66.76284 599.86154
|
|
3400.0000 -69.41124 -66.62935 2.78189 1.97968 -66.86353 606.20838
|
|
3405.0000 -69.19752 -66.80647 2.39106 2.00140 -66.65848 600.34078
|
|
3410.0000 -69.27559 -66.73088 2.54471 1.99699 -66.70011 589.79094
|
|
3415.0000 -68.81248 -66.40404 2.40844 1.97433 -66.91405 609.47000
|
|
3420.0000 -69.01552 -65.99974 3.01578 2.03199 -66.36982 683.95917
|
|
3425.0000 -69.23443 -67.19717 2.03725 1.99663 -66.70353 627.09711
|
|
3430.0000 -68.67167 -66.34381 2.32786 1.96802 -66.97356 582.77301
|
|
3435.0000 -68.91245 -66.25038 2.66207 2.05244 -66.17678 686.09138
|
|
3440.0000 -68.21873 -65.84044 2.37829 2.03559 -66.33581 699.03559
|
|
3445.0000 -68.59438 -66.20358 2.39080 2.00079 -66.66424 646.51247
|
|
3450.0000 -68.74555 -66.44374 2.30181 2.02317 -66.45306 658.28065
|
|
3455.0000 -68.68053 -65.64868 3.03185 2.04646 -66.23317 666.90214
|
|
3460.0000 -69.56734 -66.94208 2.62526 1.97817 -66.87775 602.56501
|
|
3465.0000 -69.32600 -66.39826 2.92775 1.98052 -66.85565 624.75931
|
|
3470.0000 -69.51558 -66.91722 2.59837 1.97990 -66.86143 602.16793
|
|
3475.0000 -69.55270 -67.68058 1.87212 1.95126 -67.13182 571.95863
|
|
3480.0000 -68.25702 -66.54558 1.71144 1.98878 -66.77763 611.77955
|
|
3485.0000 -69.06237 -66.66839 2.39398 2.03986 -66.29552 679.73384
|
|
3490.0000 -67.81539 -65.06256 2.75283 2.10354 -65.69437 724.49453
|
|
3495.0000 -68.63711 -65.82527 2.81185 2.11657 -65.57145 754.48475
|
|
3500.0000 -68.44297 -65.50731 2.93566 2.11193 -65.61519 745.63710
|
|
MELTING PROCESS: loop number 15 T-loop= 674.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 674.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.02622 0.79160 -0.93722
|
|
force_rgl> df(natom) -0.64964 -2.85774 -6.12050
|
|
3505.0000 -68.06503 -65.67043 2.39461 2.12499 -65.49197 771.68743
|
|
3510.0000 -69.04308 -66.12516 2.91792 2.07628 -65.95169 695.64367
|
|
3515.0000 -68.19344 -65.84687 2.34657 2.06228 -66.08385 675.09673
|
|
3520.0000 -68.49985 -65.71272 2.78713 2.11080 -65.62587 695.46569
|
|
3525.0000 -69.20794 -66.61805 2.58989 2.05982 -66.10709 652.86166
|
|
3530.0000 -68.05121 -64.99061 3.06059 2.06682 -66.04105 689.53871
|
|
3535.0000 -66.91681 -64.49278 2.42402 2.19205 -64.85898 772.13655
|
|
3540.0000 -68.68770 -65.89518 2.79252 2.16722 -65.09335 782.28698
|
|
3545.0000 -68.63536 -65.85232 2.78304 2.05563 -66.14664 678.67092
|
|
3550.0000 -68.46044 -65.84336 2.61708 2.12686 -65.47431 704.79752
|
|
3555.0000 -68.89460 -66.85329 2.04130 2.04670 -66.23091 647.01060
|
|
3560.0000 -68.73840 -66.26401 2.47439 2.00933 -66.58366 630.32138
|
|
3565.0000 -67.90248 -65.74396 2.15852 2.08072 -65.90981 689.31262
|
|
3570.0000 -68.24894 -65.35731 2.89163 2.13202 -65.42563 769.07109
|
|
3575.0000 -68.37245 -65.68870 2.68375 2.12767 -65.46666 771.66823
|
|
3580.0000 -68.62905 -66.14160 2.48745 2.07124 -65.99927 684.31459
|
|
3585.0000 -68.28834 -65.34204 2.94630 2.13421 -65.40488 752.81727
|
|
3590.0000 -68.74418 -65.63395 3.11023 2.11064 -65.62743 683.03941
|
|
3595.0000 -69.06009 -66.02279 3.03730 2.10304 -65.69909 694.67905
|
|
3600.0000 -68.87846 -66.49829 2.38017 2.05088 -66.19144 655.09346
|
|
3605.0000 -68.48931 -65.66899 2.82032 2.06312 -66.07597 663.73694
|
|
3610.0000 -67.59901 -65.12258 2.47642 2.10815 -65.65093 736.81728
|
|
3615.0000 -67.85008 -65.64080 2.20928 2.10727 -65.65921 677.68841
|
|
3620.0000 -67.87183 -65.29995 2.57188 2.14166 -65.33457 755.08892
|
|
3625.0000 -68.70038 -65.99846 2.70192 2.12681 -65.47474 700.50003
|
|
3630.0000 -67.60935 -65.28672 2.32263 2.10118 -65.71666 707.03026
|
|
3635.0000 -68.80490 -66.95970 1.84520 2.05690 -66.13468 670.31755
|
|
3640.0000 -69.11285 -66.60426 2.50859 1.96892 -66.96515 593.71096
|
|
3645.0000 -68.60073 -65.42295 3.17778 2.03541 -66.33750 640.56280
|
|
3650.0000 -68.77169 -66.18450 2.58719 2.05263 -66.17498 666.56026
|
|
3655.0000 -68.76063 -66.35314 2.40749 2.04609 -66.23671 677.29236
|
|
3660.0000 -69.01694 -66.58088 2.43606 2.06450 -66.06290 656.31599
|
|
3665.0000 -69.06970 -66.63949 2.43022 2.00431 -66.63107 622.31123
|
|
3670.0000 -69.16409 -66.94420 2.21989 1.99271 -66.74053 588.26693
|
|
3675.0000 -68.13035 -65.71204 2.41830 2.01336 -66.54560 628.70306
|
|
3680.0000 -68.58603 -66.41768 2.16834 2.07652 -65.94949 693.04826
|
|
3685.0000 -68.43468 -65.81757 2.61711 2.04262 -66.26943 667.27126
|
|
3690.0000 -69.14092 -66.85215 2.28877 1.99026 -66.76367 592.31724
|
|
3695.0000 -68.30462 -66.06065 2.24397 2.02594 -66.42687 669.32569
|
|
3700.0000 -67.98456 -65.34216 2.64240 2.03480 -66.34321 636.06881
|
|
3705.0000 -68.41546 -65.70585 2.70961 2.13570 -65.39085 763.23441
|
|
3710.0000 -68.50170 -66.25999 2.24172 2.07640 -65.95060 687.50703
|
|
3715.0000 -68.42160 -66.00693 2.41467 2.04374 -66.25887 649.04618
|
|
3720.0000 -68.79008 -66.34241 2.44767 2.03544 -66.33721 647.71826
|
|
3725.0000 -68.13623 -65.94866 2.18757 2.08026 -65.91415 697.15299
|
|
3730.0000 -69.26567 -66.66803 2.59764 2.04421 -66.25441 690.68860
|
|
3735.0000 -69.26809 -66.57706 2.69103 1.98840 -66.78121 599.52724
|
|
3740.0000 -68.35685 -66.18310 2.17374 2.05301 -66.17141 673.85126
|
|
3745.0000 -68.99234 -66.54298 2.44936 2.02798 -66.40762 679.91348
|
|
3750.0000 -69.24814 -67.16361 2.08453 1.94028 -67.23542 540.66270
|
|
MELTING PROCESS: loop number 16 T-loop= 699.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 699.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.72689 0.73247 -1.49727
|
|
force_rgl> df(natom) 3.78744 -1.12365 -1.86660
|
|
3755.0000 -69.28713 -67.03310 2.25403 1.98915 -66.77415 581.72119
|
|
3760.0000 -68.63246 -66.10308 2.52938 2.03908 -66.30287 633.91211
|
|
3765.0000 -67.41231 -65.04748 2.36484 2.12438 -65.49770 681.70510
|
|
3770.0000 -67.32365 -64.40290 2.92075 2.15717 -65.18815 768.29243
|
|
3775.0000 -67.75035 -64.40481 3.34554 2.19535 -64.82780 830.20243
|
|
3780.0000 -68.96806 -65.68602 3.28204 2.17903 -64.98186 741.27429
|
|
3785.0000 -68.40188 -65.43477 2.96711 2.09359 -65.78836 716.24814
|
|
3790.0000 -68.57731 -66.06054 2.51677 2.04534 -66.24375 695.40238
|
|
3795.0000 -69.34030 -65.90313 3.43717 2.08617 -65.85838 732.46654
|
|
3800.0000 -68.80550 -66.23965 2.56585 2.02451 -66.44035 650.70476
|
|
3805.0000 -69.03796 -66.32252 2.71544 2.02814 -66.40613 644.54165
|
|
3810.0000 -68.95117 -66.09958 2.85159 2.03266 -66.36348 653.27459
|
|
3815.0000 -68.29110 -66.23042 2.06068 2.04902 -66.20904 601.14121
|
|
3820.0000 -67.70970 -64.79789 2.91181 2.11319 -65.60334 690.58589
|
|
3825.0000 -67.76879 -64.78656 2.98223 2.17575 -65.01280 735.46868
|
|
3830.0000 -67.20861 -64.94425 2.26436 2.27669 -64.06002 878.68202
|
|
3835.0000 -68.76976 -65.35089 3.41887 2.20705 -64.71735 804.47287
|
|
3840.0000 -69.32336 -66.83079 2.49257 2.05245 -66.17666 701.33739
|
|
3845.0000 -69.52478 -67.26970 2.25508 1.99345 -66.73353 636.21806
|
|
3850.0000 -68.97275 -66.47617 2.49658 1.96766 -66.97700 580.66124
|
|
3855.0000 -68.93712 -65.67133 3.26579 2.03965 -66.29745 664.55824
|
|
3860.0000 -68.93220 -65.91443 3.01777 2.07492 -65.96458 697.30756
|
|
3865.0000 -68.72053 -66.06680 2.65373 2.03337 -66.35671 660.86991
|
|
3870.0000 -68.34874 -65.46466 2.88408 2.11810 -65.55695 716.28112
|
|
3875.0000 -68.40834 -66.30652 2.10182 2.07755 -65.93975 659.75082
|
|
3880.0000 -68.84434 -66.34842 2.49592 2.02731 -66.41395 673.10337
|
|
3885.0000 -67.99034 -65.37217 2.61817 2.05761 -66.12799 657.84041
|
|
3890.0000 -67.96256 -64.58531 3.37725 2.17156 -65.05236 808.64924
|
|
3895.0000 -68.30485 -66.00415 2.30070 2.14968 -65.25887 752.70331
|
|
3900.0000 -68.34943 -65.73850 2.61093 2.07799 -65.93555 670.19442
|
|
3905.0000 -68.96430 -66.10854 2.85576 2.08588 -65.86106 706.01286
|
|
3910.0000 -68.77883 -66.24052 2.53830 2.07211 -65.99105 666.08892
|
|
3915.0000 -68.90057 -66.14048 2.76010 2.03983 -66.29575 670.76109
|
|
3920.0000 -68.66935 -65.89643 2.77292 2.10030 -65.72502 696.54842
|
|
3925.0000 -68.51145 -65.53267 2.97877 2.10428 -65.68744 680.88206
|
|
3930.0000 -68.75575 -65.29053 3.46523 2.14814 -65.27343 773.95266
|
|
3935.0000 -68.99828 -66.25543 2.74285 2.08908 -65.83093 733.09961
|
|
3940.0000 -68.57258 -65.93348 2.63909 2.03606 -66.33137 652.74542
|
|
3945.0000 -68.39603 -65.38155 3.01447 2.12362 -65.50485 739.25103
|
|
3950.0000 -68.34189 -65.39863 2.94326 2.14281 -65.32372 790.69049
|
|
3955.0000 -68.82872 -65.78853 3.04018 2.11719 -65.56555 729.11064
|
|
3960.0000 -69.57493 -67.32951 2.24542 1.97670 -66.89166 593.39102
|
|
3965.0000 -69.46718 -66.43239 3.03479 1.94646 -67.17713 606.91047
|
|
3970.0000 -68.12222 -65.64258 2.47964 2.06937 -66.01697 716.64570
|
|
3975.0000 -67.98156 -65.04295 2.93861 2.12807 -65.46287 762.58317
|
|
3980.0000 -68.73155 -65.91562 2.81593 2.16517 -65.11269 825.88319
|
|
3985.0000 -67.86120 -65.91686 1.94434 2.08895 -65.83216 729.59166
|
|
3990.0000 -68.93037 -66.62003 2.31034 2.03182 -66.37140 649.88320
|
|
3995.0000 -68.57826 -66.53125 2.04701 2.01815 -66.50046 642.22483
|
|
4000.0000 -68.29517 -65.95833 2.33684 2.06400 -66.06759 627.66599
|
|
MELTING PROCESS: loop number 17 T-loop= 724.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 724.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.72394 0.02634 2.21452
|
|
force_rgl> df(natom) -0.06318 -2.91605 -0.83382
|
|
4005.0000 -68.35259 -65.90048 2.45211 2.07904 -65.92570 652.93775
|
|
4010.0000 -69.25530 -67.04232 2.21298 2.03392 -66.35152 646.52227
|
|
4015.0000 -69.03179 -66.78525 2.24654 1.97453 -66.91215 614.85752
|
|
4020.0000 -68.17389 -65.56289 2.61101 2.04057 -66.28884 669.17382
|
|
4025.0000 -68.59582 -65.45341 3.14241 2.14711 -65.28314 758.08244
|
|
4030.0000 -67.34563 -64.43313 2.91249 2.18968 -64.88135 804.62474
|
|
4035.0000 -67.33826 -64.41761 2.92065 2.21518 -64.64063 847.03019
|
|
4040.0000 -68.63858 -65.87140 2.76718 2.19910 -64.79239 800.13434
|
|
4045.0000 -68.03279 -64.70640 3.32639 2.13548 -65.39291 769.25640
|
|
4050.0000 -69.03741 -66.46205 2.57536 2.14149 -65.33624 757.98568
|
|
4055.0000 -68.41947 -65.82458 2.59489 2.06829 -66.02718 684.33734
|
|
4060.0000 -68.22880 -65.04146 3.18734 2.17343 -65.03470 800.95647
|
|
4065.0000 -68.39059 -65.49143 2.89917 2.14134 -65.33761 772.44601
|
|
4070.0000 -67.28114 -64.62248 2.65866 2.20749 -64.71325 834.06563
|
|
4075.0000 -68.94054 -66.31828 2.62225 2.10403 -65.68976 715.55568
|
|
4080.0000 -67.99110 -65.65068 2.34042 2.08909 -65.83077 684.63291
|
|
4085.0000 -67.96780 -64.34251 3.62529 2.16078 -65.15412 744.80869
|
|
4090.0000 -68.68795 -66.08429 2.60366 2.15464 -65.21211 763.85970
|
|
4095.0000 -68.76901 -65.63863 3.13038 2.14114 -65.33951 729.34905
|
|
4100.0000 -68.91525 -65.75303 3.16223 2.15308 -65.22676 715.02578
|
|
4105.0000 -68.42900 -65.64953 2.77947 2.11986 -65.54035 714.74903
|
|
4110.0000 -68.57688 -66.25417 2.32271 2.05987 -66.10664 665.93028
|
|
4115.0000 -68.02041 -65.55023 2.47017 2.10249 -65.70433 675.04831
|
|
4120.0000 -68.29528 -65.02513 3.27016 2.12036 -65.53569 723.75577
|
|
4125.0000 -68.51729 -65.72383 2.79346 2.11479 -65.58827 723.01875
|
|
4130.0000 -67.97984 -65.40704 2.57279 2.11709 -65.56655 731.64169
|
|
4135.0000 -68.10105 -65.65003 2.45102 2.15594 -65.19984 721.76809
|
|
4140.0000 -68.05217 -65.28595 2.76622 2.11652 -65.57191 729.85355
|
|
4145.0000 -67.48288 -64.62216 2.86072 2.17426 -65.02687 745.23928
|
|
4150.0000 -66.96051 -64.94311 2.01740 2.18916 -64.88619 745.96441
|
|
4155.0000 -67.82365 -65.23464 2.58901 2.17722 -64.99890 749.69771
|
|
4160.0000 -68.63653 -65.72525 2.91129 2.10675 -65.66411 716.94913
|
|
4165.0000 -67.92492 -64.81067 3.11425 2.16690 -65.09634 800.01915
|
|
4170.0000 -67.90924 -65.60678 2.30246 2.12454 -65.49618 738.17516
|
|
4175.0000 -68.45647 -65.38533 3.07115 2.10773 -65.65486 736.23719
|
|
4180.0000 -68.29214 -65.38713 2.90500 2.14465 -65.30638 764.63187
|
|
4185.0000 -68.37864 -65.83178 2.54686 2.08080 -65.90907 687.51900
|
|
4190.0000 -69.02252 -66.68256 2.33996 2.02946 -66.39365 643.53551
|
|
4195.0000 -69.57949 -67.24142 2.33806 1.99802 -66.69039 626.38499
|
|
4200.0000 -68.28058 -65.69788 2.58270 2.01068 -66.57095 627.89774
|
|
4205.0000 -67.91322 -65.27102 2.64220 2.14132 -65.33777 758.35749
|
|
4210.0000 -68.58647 -66.38140 2.20507 2.10546 -65.67626 720.23261
|
|
4215.0000 -68.01768 -65.33492 2.68277 2.07727 -65.94242 722.30299
|
|
4220.0000 -67.94560 -65.39111 2.55450 2.14129 -65.33813 748.51139
|
|
4225.0000 -67.84742 -65.51504 2.33238 2.12038 -65.53550 733.39576
|
|
4230.0000 -67.27579 -64.91975 2.35604 2.13370 -65.40977 722.84306
|
|
4235.0000 -66.94896 -64.43466 2.51430 2.23417 -64.46138 812.53926
|
|
4240.0000 -66.99563 -64.11483 2.88080 2.25282 -64.28532 803.43827
|
|
4245.0000 -67.77185 -64.77191 2.99994 2.22514 -64.54659 839.65374
|
|
4250.0000 -68.31538 -65.23118 3.08419 2.15838 -65.17673 767.31186
|
|
MELTING PROCESS: loop number 18 T-loop= 749.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 749.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.51953 0.03694 0.78956
|
|
force_rgl> df(natom) -1.74583 -0.05336 -1.21836
|
|
4255.0000 -68.47941 -65.48132 2.99809 2.11688 -65.56850 711.04198
|
|
4260.0000 -68.60770 -65.39898 3.20872 2.10185 -65.71035 736.80661
|
|
4265.0000 -68.64634 -65.81825 2.82810 2.13978 -65.35230 790.17418
|
|
4270.0000 -68.22838 -65.41172 2.81666 2.12431 -65.49839 731.94317
|
|
4275.0000 -68.85194 -66.08839 2.76355 2.15720 -65.18791 766.31273
|
|
4280.0000 -68.16826 -65.10437 3.06389 2.08717 -65.84893 712.72628
|
|
4285.0000 -68.58980 -65.12089 3.46891 2.14734 -65.28098 758.24599
|
|
4290.0000 -68.74433 -65.32682 3.41751 2.14472 -65.30575 768.04748
|
|
4295.0000 -68.41109 -66.05291 2.35818 2.12233 -65.51707 719.02229
|
|
4300.0000 -68.91701 -66.49068 2.42633 2.07229 -65.98942 692.16160
|
|
4305.0000 -68.15271 -66.15983 1.99287 2.05299 -66.17155 694.87308
|
|
4310.0000 -68.30165 -66.09315 2.20850 2.05297 -66.17173 683.65726
|
|
4315.0000 -67.90969 -65.65477 2.25492 2.12642 -65.47843 723.97481
|
|
4320.0000 -68.45861 -65.93906 2.51955 2.05381 -66.16381 672.72250
|
|
4325.0000 -69.10835 -66.64047 2.46788 2.01498 -66.53037 643.19141
|
|
4330.0000 -68.76033 -66.14117 2.61916 2.01479 -66.53215 605.55884
|
|
4335.0000 -68.37994 -65.14061 3.23933 2.11195 -65.61502 752.26677
|
|
4340.0000 -68.39526 -64.55630 3.83896 2.17799 -64.99162 803.56970
|
|
4345.0000 -68.45910 -65.24147 3.21763 2.19876 -64.79560 787.24334
|
|
4350.0000 -68.59672 -65.39407 3.20265 2.18831 -64.89428 798.05938
|
|
4355.0000 -68.72722 -65.36920 3.35802 2.11163 -65.61806 741.61526
|
|
4360.0000 -67.47542 -65.13667 2.33875 2.14859 -65.26915 768.50211
|
|
4365.0000 -67.64206 -65.01060 2.63146 2.25272 -64.28628 851.10118
|
|
4370.0000 -67.11629 -63.75553 3.36075 2.21174 -64.67306 780.83598
|
|
4375.0000 -67.69138 -65.21082 2.48056 2.21750 -64.61870 830.54140
|
|
4380.0000 -68.49675 -65.53592 2.96082 2.14034 -65.34705 761.68051
|
|
4385.0000 -67.50429 -64.54204 2.96225 2.15235 -65.23372 750.44356
|
|
4390.0000 -68.25381 -65.58611 2.66770 2.16481 -65.11610 754.24760
|
|
4395.0000 -68.45656 -65.60676 2.84980 2.13031 -65.44177 738.67217
|
|
4400.0000 -67.74030 -65.15075 2.58955 2.11016 -65.63197 651.33423
|
|
4405.0000 -66.99913 -63.91887 3.08025 2.22297 -64.56711 830.89366
|
|
4410.0000 -67.29706 -64.75029 2.54677 2.29320 -63.90419 856.73353
|
|
4415.0000 -67.23356 -64.53299 2.70057 2.24901 -64.32128 807.55815
|
|
4420.0000 -66.60712 -63.24622 3.36090 2.31299 -63.71737 883.00240
|
|
4425.0000 -67.66789 -64.92431 2.74358 2.31679 -63.68152 906.78216
|
|
4430.0000 -69.12895 -66.44096 2.68799 2.02526 -66.43329 674.95997
|
|
4435.0000 -68.78175 -66.08486 2.69689 2.05667 -66.13681 709.52223
|
|
4440.0000 -68.72075 -65.69983 3.02093 2.08508 -65.86866 722.00989
|
|
4445.0000 -67.99853 -65.42050 2.57802 2.11082 -65.62571 744.20132
|
|
4450.0000 -68.36037 -65.36496 2.99541 2.13755 -65.37337 749.12367
|
|
4455.0000 -67.94083 -65.69726 2.24357 2.12487 -65.49311 735.46033
|
|
4460.0000 -67.74886 -64.25003 3.49883 2.19701 -64.81209 755.44151
|
|
4465.0000 -67.48805 -64.70462 2.78343 2.24456 -64.36328 772.99651
|
|
4470.0000 -68.11885 -65.84325 2.27560 2.18577 -64.91822 749.95574
|
|
4475.0000 -68.12747 -65.53634 2.59113 2.09538 -65.77145 730.05825
|
|
4480.0000 -68.38221 -64.62461 3.75760 2.16438 -65.12016 816.57177
|
|
4485.0000 -68.31832 -64.64735 3.67096 2.28859 -63.94769 873.88028
|
|
4490.0000 -68.72117 -65.59884 3.12233 2.15955 -65.16570 763.87795
|
|
4495.0000 -68.99124 -66.56080 2.43044 2.05482 -66.15432 664.33626
|
|
4500.0000 -68.62178 -66.61744 2.00435 1.95515 -67.09508 588.44978
|
|
MELTING PROCESS: loop number 19 T-loop= 774.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 774.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.19699 0.49967 -2.20239
|
|
force_rgl> df(natom) -1.52146 -1.66494 2.11294
|
|
4505.0000 -68.91702 -66.22476 2.69226 2.04675 -66.23042 674.34547
|
|
4510.0000 -67.84619 -64.56763 3.27856 2.12799 -65.46359 740.05526
|
|
4515.0000 -66.91431 -64.10452 2.80980 2.23666 -64.43783 851.68056
|
|
4520.0000 -67.75827 -64.64088 3.11739 2.24384 -64.37013 802.31680
|
|
4525.0000 -68.31377 -65.07757 3.23619 2.25385 -64.27559 823.60083
|
|
4530.0000 -67.30537 -64.50886 2.79650 2.17678 -65.00310 746.37793
|
|
4535.0000 -68.84529 -65.55309 3.29220 2.16174 -65.14503 762.47105
|
|
4540.0000 -68.73270 -66.28758 2.44512 2.10390 -65.69105 720.59418
|
|
4545.0000 -69.16408 -66.55035 2.61373 2.01703 -66.51098 625.48077
|
|
4550.0000 -68.06339 -65.10988 2.95350 2.06478 -66.06026 679.05842
|
|
4555.0000 -68.26116 -65.27415 2.98700 2.17521 -65.01792 799.77580
|
|
4560.0000 -67.64278 -64.47022 3.17256 2.20293 -64.75624 780.89993
|
|
4565.0000 -67.82322 -65.00909 2.81413 2.17000 -65.06709 779.58646
|
|
4570.0000 -66.98240 -64.31088 2.67152 2.21788 -64.61516 806.15804
|
|
4575.0000 -68.28846 -65.67061 2.61784 2.17803 -64.99126 795.97130
|
|
4580.0000 -69.20954 -66.47212 2.73743 2.07410 -65.97231 702.48480
|
|
4585.0000 -68.96833 -65.44323 3.52510 2.11312 -65.60394 738.86140
|
|
4590.0000 -68.93462 -66.36399 2.57063 2.11659 -65.57123 752.49530
|
|
4595.0000 -68.76944 -66.49395 2.27549 2.03878 -66.30569 679.64031
|
|
4600.0000 -67.92554 -65.39117 2.53438 2.10876 -65.64516 713.49623
|
|
4605.0000 -67.16861 -64.19684 2.97177 2.22819 -64.51783 822.77590
|
|
4610.0000 -68.44044 -65.70901 2.73143 2.24521 -64.35713 840.59675
|
|
4615.0000 -68.22904 -65.48313 2.74592 2.07950 -65.92134 666.34496
|
|
4620.0000 -68.26143 -65.94094 2.32049 2.08391 -65.87973 705.18437
|
|
4625.0000 -67.57336 -64.89024 2.68312 2.15183 -65.23859 752.86064
|
|
4630.0000 -68.06063 -64.90427 3.15636 2.20715 -64.71643 776.89598
|
|
4635.0000 -67.83098 -65.63183 2.19915 2.12070 -65.53245 711.08879
|
|
4640.0000 -69.44038 -67.01560 2.42478 2.01883 -66.49404 655.62427
|
|
4645.0000 -68.19985 -65.59284 2.60701 2.08185 -65.89914 652.69615
|
|
4650.0000 -68.48932 -65.37916 3.11015 2.12659 -65.47688 733.18075
|
|
4655.0000 -68.26276 -65.48056 2.78220 2.12369 -65.50425 736.79696
|
|
4660.0000 -67.60006 -65.03850 2.56156 2.18536 -64.92209 772.15633
|
|
4665.0000 -67.54605 -64.42438 3.12168 2.27157 -64.10833 896.11537
|
|
4670.0000 -68.43104 -64.95022 3.48081 2.21605 -64.63239 820.20294
|
|
4675.0000 -68.10755 -65.12726 2.98030 2.17467 -65.02297 789.17353
|
|
4680.0000 -67.57049 -64.40026 3.17023 2.15234 -65.23378 715.23301
|
|
4685.0000 -68.32087 -65.04240 3.27847 2.21156 -64.67483 819.99542
|
|
4690.0000 -67.39663 -63.66456 3.73207 2.22145 -64.58142 833.34676
|
|
4695.0000 -65.80859 -62.94077 2.86783 2.36300 -63.24531 906.57657
|
|
4700.0000 -66.24601 -63.16776 3.07825 2.40248 -62.87266 946.65317
|
|
4705.0000 -66.35271 -63.25049 3.10222 2.29477 -63.88936 852.54351
|
|
4710.0000 -68.30881 -65.02524 3.28357 2.26017 -64.21593 854.96003
|
|
4715.0000 -68.02746 -65.57752 2.44994 2.11981 -65.54081 727.56221
|
|
4720.0000 -66.89180 -64.39391 2.49789 2.21054 -64.68444 810.98212
|
|
4725.0000 -67.80249 -64.04453 3.75797 2.28752 -63.95782 879.69967
|
|
4730.0000 -67.70886 -63.63926 4.06960 2.31719 -63.67774 943.40399
|
|
4735.0000 -67.78939 -64.07304 3.71635 2.32171 -63.63510 923.76250
|
|
4740.0000 -67.71100 -64.04783 3.66317 2.23739 -64.43094 808.44946
|
|
4745.0000 -67.13844 -64.49065 2.64780 2.21856 -64.60870 780.27632
|
|
4750.0000 -67.90745 -64.93134 2.97611 2.23888 -64.41693 867.83508
|
|
MELTING PROCESS: loop number 20 T-loop= 799.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 799.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.64222 0.00733 -3.87346
|
|
force_rgl> df(natom) 0.76961 1.89112 -1.98626
|
|
4755.0000 -67.86523 -64.69227 3.17296 2.20575 -64.72965 847.61926
|
|
4760.0000 -67.82043 -64.45342 3.36702 2.21680 -64.62531 851.42523
|
|
4765.0000 -68.16923 -65.39678 2.77245 2.13262 -65.41990 741.61305
|
|
4770.0000 -68.33197 -65.62647 2.70550 2.10079 -65.72039 717.70759
|
|
4775.0000 -67.83627 -65.00780 2.82846 2.13557 -65.39211 759.03248
|
|
4780.0000 -67.54712 -64.10790 3.43922 2.16263 -65.13669 762.80246
|
|
4785.0000 -67.42914 -64.91257 2.51658 2.21313 -64.66001 736.12757
|
|
4790.0000 -67.93544 -64.97937 2.95606 2.18324 -64.94209 777.61511
|
|
4795.0000 -67.77419 -65.15106 2.62313 2.11178 -65.61667 726.22434
|
|
4800.0000 -68.46281 -64.71337 3.74944 2.12722 -65.47090 762.97248
|
|
4805.0000 -68.28609 -64.89542 3.39067 2.21068 -64.68306 824.15782
|
|
4810.0000 -68.50164 -65.91582 2.58582 2.18085 -64.96465 798.73836
|
|
4815.0000 -68.39862 -66.13506 2.26356 2.09129 -65.81005 718.31901
|
|
4820.0000 -68.22040 -65.58059 2.63980 2.10065 -65.72169 700.17193
|
|
4825.0000 -68.03102 -65.08216 2.94885 2.23081 -64.49308 798.47520
|
|
4830.0000 -68.08441 -65.39861 2.68581 2.19989 -64.78500 819.66187
|
|
4835.0000 -68.21073 -65.15768 3.05305 2.18522 -64.92344 789.58979
|
|
4840.0000 -67.48734 -64.61386 2.87348 2.16801 -65.08592 773.76781
|
|
4845.0000 -67.19363 -63.85808 3.33555 2.19954 -64.78827 779.94703
|
|
4850.0000 -68.02892 -65.28861 2.74031 2.18143 -64.95918 755.79216
|
|
4855.0000 -68.13827 -65.03024 3.10803 2.09098 -65.81294 724.14951
|
|
4860.0000 -67.76229 -64.79547 2.96682 2.20182 -64.76672 818.41734
|
|
4865.0000 -66.15562 -63.07478 3.08084 2.31140 -63.73237 933.40461
|
|
4870.0000 -67.68081 -64.74070 2.94011 2.30071 -63.83326 898.36998
|
|
4875.0000 -67.76200 -64.43099 3.33102 2.25512 -64.26366 855.43966
|
|
4880.0000 -67.22853 -64.15080 3.07774 2.23426 -64.46057 845.48156
|
|
4885.0000 -67.90530 -64.41337 3.49193 2.26168 -64.20175 853.67785
|
|
4890.0000 -67.16388 -64.23257 2.93130 2.21776 -64.61630 819.27441
|
|
4895.0000 -67.21783 -63.73306 3.48477 2.28886 -63.94516 887.77656
|
|
4900.0000 -67.40837 -64.48899 2.91938 2.31347 -63.71282 861.97364
|
|
4905.0000 -67.65852 -65.05429 2.60423 2.19499 -64.83121 803.06598
|
|
4910.0000 -68.39027 -64.76297 3.62731 2.22844 -64.51550 835.33026
|
|
4915.0000 -66.39938 -63.16735 3.23203 2.29421 -63.89468 910.86831
|
|
4920.0000 -67.57558 -64.53665 3.03893 2.30242 -63.81719 904.96821
|
|
4925.0000 -68.13669 -65.03895 3.09773 2.22137 -64.58222 861.65105
|
|
4930.0000 -67.71304 -65.19272 2.52032 2.15481 -65.21042 765.27526
|
|
4935.0000 -67.83035 -65.70761 2.12274 2.14913 -65.26410 743.94635
|
|
4940.0000 -67.37015 -64.77010 2.60005 2.17301 -65.03872 763.63593
|
|
4945.0000 -67.86017 -63.83546 4.02471 2.25545 -64.26050 821.65892
|
|
4950.0000 -67.45405 -63.27665 4.17741 2.30646 -63.77906 909.23965
|
|
4955.0000 -66.63632 -63.85087 2.78545 2.33669 -63.49370 898.28478
|
|
4960.0000 -67.70948 -64.32039 3.38909 2.26704 -64.15112 844.04730
|
|
4965.0000 -68.37639 -65.48133 2.89507 2.18163 -64.95727 803.92742
|
|
4970.0000 -68.24424 -65.15521 3.08903 2.11886 -65.54981 734.51687
|
|
4975.0000 -68.56217 -64.94885 3.61332 2.15630 -65.19638 743.60605
|
|
4980.0000 -68.74178 -65.55161 3.19018 2.10462 -65.68425 734.30146
|
|
4985.0000 -68.26441 -65.25916 3.00525 2.12556 -65.48653 760.57968
|
|
4990.0000 -68.59413 -65.95369 2.64043 2.13250 -65.42107 752.00838
|
|
4995.0000 -68.07084 -64.94400 3.12684 2.07824 -65.93319 694.46167
|
|
5000.0000 -67.11013 -64.28147 2.82866 2.26430 -64.17694 841.17971
|
|
MELTING PROCESS: loop number 21 T-loop= 824.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 824.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.76041 -1.91176 4.34448
|
|
force_rgl> df(natom) -0.58153 -0.85347 2.36186
|
|
5005.0000 -67.76611 -64.93596 2.83015 2.22277 -64.56900 752.29181
|
|
5010.0000 -67.35733 -64.65735 2.69998 2.19727 -64.80973 787.03545
|
|
5015.0000 -68.03594 -65.31128 2.72466 2.21810 -64.61303 778.34246
|
|
5020.0000 -66.91128 -63.42807 3.48322 2.19627 -64.81909 788.81372
|
|
5025.0000 -66.89977 -62.82799 4.07178 2.34259 -63.43798 923.13909
|
|
5030.0000 -65.41548 -61.86310 3.55238 2.42321 -62.67697 925.84843
|
|
5035.0000 -66.24798 -63.48407 2.76391 2.43035 -62.60960 950.74023
|
|
5040.0000 -67.81217 -63.47886 4.33330 2.31494 -63.69897 843.43420
|
|
5045.0000 -67.42948 -64.08231 3.34717 2.31028 -63.74295 897.81143
|
|
5050.0000 -66.95521 -63.99917 2.95604 2.26327 -64.18665 893.08911
|
|
5055.0000 -66.70064 -63.81510 2.88553 2.22216 -64.57473 779.32988
|
|
5060.0000 -66.86470 -64.05488 2.80982 2.28726 -63.96026 896.14801
|
|
5065.0000 -67.86369 -64.39953 3.46415 2.25180 -64.29495 853.33623
|
|
5070.0000 -67.89638 -63.96925 3.92712 2.27782 -64.04941 879.95690
|
|
5075.0000 -67.66886 -64.84550 2.82336 2.26654 -64.15584 882.38479
|
|
5080.0000 -67.27207 -64.53456 2.73751 2.20657 -64.72189 807.91847
|
|
5085.0000 -67.26509 -64.35390 2.91119 2.28137 -64.01586 841.49869
|
|
5090.0000 -67.70459 -65.06283 2.64176 2.23984 -64.40789 865.35127
|
|
5095.0000 -68.17012 -65.33501 2.83511 2.18392 -64.93574 813.96984
|
|
5100.0000 -67.46226 -64.40206 3.06020 2.25087 -64.30378 836.35657
|
|
5105.0000 -67.34822 -65.31815 2.03007 2.22767 -64.52272 808.72052
|
|
5110.0000 -67.53467 -64.24724 3.28743 2.21831 -64.61107 805.86985
|
|
5115.0000 -66.74866 -63.85115 2.89751 2.23778 -64.42732 848.83882
|
|
5120.0000 -66.41782 -62.79864 3.61918 2.32700 -63.58517 859.26543
|
|
5125.0000 -67.33962 -64.40629 2.93333 2.30770 -63.76736 913.37485
|
|
5130.0000 -67.42434 -64.42718 2.99716 2.25462 -64.26833 838.78200
|
|
5135.0000 -67.82886 -64.82475 3.00411 2.25974 -64.22005 857.35189
|
|
5140.0000 -68.78896 -65.45697 3.33199 2.16716 -65.09394 800.18600
|
|
5145.0000 -67.76036 -64.41891 3.34146 2.12922 -65.45204 741.47657
|
|
5150.0000 -66.72773 -64.21197 2.51576 2.27305 -64.09436 854.78713
|
|
5155.0000 -67.30494 -64.29654 3.00840 2.24379 -64.37055 787.63011
|
|
5160.0000 -67.63144 -64.22583 3.40561 2.27570 -64.06933 860.67935
|
|
5165.0000 -67.69896 -64.24698 3.45197 2.30000 -63.84000 888.62871
|
|
5170.0000 -67.26130 -64.78492 2.47639 2.21364 -64.65515 797.47059
|
|
5175.0000 -67.10388 -64.42424 2.67964 2.22644 -64.53431 826.10542
|
|
5180.0000 -67.90515 -65.50133 2.40382 2.21659 -64.62730 800.60924
|
|
5185.0000 -67.97066 -65.28424 2.68642 2.10264 -65.70289 648.15413
|
|
5190.0000 -67.98965 -65.77666 2.21299 2.11302 -65.60494 700.40550
|
|
5195.0000 -67.82107 -64.69026 3.13081 2.15352 -65.22266 757.13783
|
|
5200.0000 -68.04323 -65.86062 2.18261 2.18535 -64.92216 753.59733
|
|
5205.0000 -67.67550 -64.89420 2.78130 2.19299 -64.85007 806.73112
|
|
5210.0000 -67.11832 -64.14488 2.97343 2.22798 -64.51978 824.19703
|
|
5215.0000 -67.20761 -63.96964 3.23797 2.28424 -63.98871 824.24156
|
|
5220.0000 -67.70628 -64.35082 3.35545 2.22494 -64.54852 833.62180
|
|
5225.0000 -67.54525 -65.16125 2.38401 2.21750 -64.61874 842.17556
|
|
5230.0000 -68.16725 -64.79173 3.37551 2.14971 -65.25861 753.83560
|
|
5235.0000 -67.56281 -63.59205 3.97075 2.25442 -64.27021 848.49137
|
|
5240.0000 -68.76175 -65.53466 3.22709 2.26872 -64.13527 870.33237
|
|
5245.0000 -67.56863 -65.00928 2.55935 2.13138 -65.43159 733.98899
|
|
5250.0000 -68.17757 -65.31863 2.85895 2.12801 -65.46347 739.69743
|
|
MELTING PROCESS: loop number 22 T-loop= 849.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 849.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.70140 -1.77970 2.71619
|
|
force_rgl> df(natom) 2.18392 2.81337 -0.52115
|
|
5255.0000 -69.12706 -65.54505 3.58201 2.18067 -64.96639 830.57644
|
|
5260.0000 -67.36151 -65.70747 1.65404 2.13903 -65.35946 778.99849
|
|
5265.0000 -66.76478 -64.53271 2.23207 2.15668 -65.19279 711.09711
|
|
5270.0000 -67.97838 -64.89087 3.08751 2.24898 -64.32163 829.32291
|
|
5275.0000 -66.24011 -63.34573 2.89437 2.23063 -64.49479 838.79212
|
|
5280.0000 -67.87009 -64.30434 3.56575 2.29161 -63.91915 875.90064
|
|
5285.0000 -68.33965 -64.50980 3.82986 2.22634 -64.53530 765.50188
|
|
5290.0000 -67.50151 -65.09230 2.40921 2.20139 -64.77079 797.46783
|
|
5295.0000 -66.90304 -64.33488 2.56816 2.16086 -65.15335 747.16341
|
|
5300.0000 -67.21981 -63.99451 3.22530 2.26678 -64.15356 877.69513
|
|
5305.0000 -67.24490 -64.62707 2.61783 2.30723 -63.77176 885.42085
|
|
5310.0000 -67.77116 -64.75270 3.01846 2.17066 -65.06087 798.34971
|
|
5315.0000 -67.71844 -64.75659 2.96185 2.23217 -64.48024 771.10060
|
|
5320.0000 -67.47006 -64.24663 3.22344 2.22647 -64.53404 835.87147
|
|
5325.0000 -67.57565 -64.30323 3.27242 2.18168 -64.95683 774.91269
|
|
5330.0000 -67.15268 -64.34412 2.80856 2.23963 -64.40988 837.42931
|
|
5335.0000 -66.96277 -64.52307 2.43969 2.28911 -63.94283 877.98396
|
|
5340.0000 -68.73431 -65.83757 2.89674 2.17447 -65.02491 803.02940
|
|
5345.0000 -68.14909 -65.48907 2.66002 2.07687 -65.94620 708.06755
|
|
5350.0000 -67.73937 -65.20865 2.53072 2.13826 -65.36667 723.59293
|
|
5355.0000 -68.21458 -64.83362 3.38096 2.16999 -65.06714 800.26782
|
|
5360.0000 -68.01380 -64.09911 3.91469 2.20962 -64.69310 823.02368
|
|
5365.0000 -67.25985 -63.08837 4.17148 2.26068 -64.21115 841.13059
|
|
5370.0000 -67.39963 -64.33082 3.06881 2.33646 -63.49580 923.01343
|
|
5375.0000 -67.37505 -63.39498 3.98008 2.31326 -63.71484 900.80031
|
|
5380.0000 -66.65333 -63.33540 3.31793 2.37177 -63.16259 978.36349
|
|
5385.0000 -66.26990 -64.02309 2.24681 2.33017 -63.55525 915.95005
|
|
5390.0000 -66.34146 -63.90669 2.43477 2.28869 -63.94676 833.38815
|
|
5395.0000 -68.08700 -64.77386 3.31315 2.19328 -64.84736 806.96073
|
|
5400.0000 -68.00498 -64.37391 3.63107 2.22632 -64.53544 836.75238
|
|
5405.0000 -66.86723 -63.44576 3.42147 2.35744 -63.29779 954.76185
|
|
5410.0000 -67.94145 -65.00826 2.93319 2.28827 -63.95068 861.64224
|
|
5415.0000 -67.93285 -64.16773 3.76512 2.21931 -64.60169 837.10584
|
|
5420.0000 -67.86273 -64.77388 3.08885 2.25819 -64.23463 830.07598
|
|
5425.0000 -67.13738 -64.65328 2.48410 2.18409 -64.93410 779.26437
|
|
5430.0000 -66.84113 -64.55098 2.29015 2.31588 -63.69015 906.78277
|
|
5435.0000 -68.00564 -64.43511 3.57053 2.29084 -63.92650 878.11280
|
|
5440.0000 -67.44915 -63.66326 3.78589 2.29576 -63.87998 922.29961
|
|
5445.0000 -67.49944 -65.04804 2.45139 2.23783 -64.42680 854.39384
|
|
5450.0000 -67.01084 -63.88840 3.12245 2.22670 -64.53186 803.60403
|
|
5455.0000 -66.90250 -63.44066 3.46184 2.29033 -63.93125 879.85366
|
|
5460.0000 -66.83163 -63.84193 2.98970 2.31214 -63.72537 918.95462
|
|
5465.0000 -67.41111 -64.01037 3.40074 2.28705 -63.96224 831.40826
|
|
5470.0000 -67.56760 -64.65582 2.91179 2.27406 -64.08487 870.83524
|
|
5475.0000 -67.62098 -64.47773 3.14326 2.19995 -64.78437 781.96310
|
|
5480.0000 -66.65594 -63.65242 3.00352 2.25235 -64.28975 798.22250
|
|
5485.0000 -66.54816 -62.98578 3.56238 2.39086 -62.98234 951.85500
|
|
5490.0000 -66.82087 -62.46374 4.35714 2.46402 -62.29176 1069.38441
|
|
5495.0000 -66.94162 -63.40297 3.53866 2.40985 -62.80315 1024.89494
|
|
5500.0000 -67.33810 -64.22812 3.10998 2.29715 -63.86690 903.11166
|
|
MELTING PROCESS: loop number 23 T-loop= 874.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 874.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.46248 1.35906 1.04179
|
|
force_rgl> df(natom) -0.17083 -1.55339 0.29534
|
|
5505.0000 -66.81506 -63.77375 3.04131 2.23629 -64.44138 844.69128
|
|
5510.0000 -66.80280 -63.77440 3.02840 2.31012 -63.74447 862.24154
|
|
5515.0000 -67.53815 -64.40400 3.13414 2.28280 -64.00231 894.90418
|
|
5520.0000 -66.33293 -63.12464 3.20830 2.26753 -64.14645 851.89851
|
|
5525.0000 -66.88366 -63.50811 3.37555 2.37555 -63.12687 920.96222
|
|
5530.0000 -65.99984 -62.75327 3.24657 2.35742 -63.29802 935.19408
|
|
5535.0000 -68.01500 -64.36008 3.65492 2.38181 -63.06781 933.80022
|
|
5540.0000 -67.86860 -64.90295 2.96565 2.18123 -64.96104 843.50412
|
|
5545.0000 -68.35883 -64.94224 3.41659 2.15379 -65.22006 775.95880
|
|
5550.0000 -68.70179 -65.53291 3.16888 2.15428 -65.21544 744.41945
|
|
5555.0000 -67.03746 -63.92499 3.11247 2.17906 -64.98157 779.62406
|
|
5560.0000 -67.76215 -64.58826 3.17389 2.28613 -63.97090 868.31032
|
|
5565.0000 -68.08285 -64.89437 3.18848 2.24790 -64.33181 887.76547
|
|
5570.0000 -66.39527 -63.35980 3.03547 2.27187 -64.10554 919.49887
|
|
5575.0000 -67.34129 -63.33837 4.00293 2.36156 -63.25889 939.09839
|
|
5580.0000 -67.49203 -64.14043 3.35160 2.28318 -63.99875 856.75785
|
|
5585.0000 -67.96807 -64.59704 3.37103 2.22695 -64.52955 781.50057
|
|
5590.0000 -67.12350 -63.85212 3.27138 2.26392 -64.18053 872.41529
|
|
5595.0000 -66.79788 -63.59507 3.20281 2.32042 -63.64726 928.57144
|
|
5600.0000 -67.22397 -64.92848 2.29549 2.20344 -64.75149 803.93514
|
|
5605.0000 -66.62302 -64.23540 2.38762 2.20762 -64.71195 800.84843
|
|
5610.0000 -67.26660 -63.91421 3.35239 2.26206 -64.19810 878.84892
|
|
5615.0000 -67.11746 -63.89423 3.22323 2.26177 -64.20083 845.22402
|
|
5620.0000 -66.56046 -62.56502 3.99544 2.31705 -63.67905 896.54329
|
|
5625.0000 -67.02995 -63.31960 3.71034 2.37582 -63.12435 956.81382
|
|
5630.0000 -67.95040 -63.69765 4.25275 2.29499 -63.88732 884.75038
|
|
5635.0000 -67.88994 -64.75918 3.13076 2.27961 -64.03246 870.30475
|
|
5640.0000 -67.56762 -64.32754 3.24008 2.22209 -64.57540 796.89491
|
|
5645.0000 -67.22672 -62.73047 4.49625 2.31481 -63.70021 900.97058
|
|
5650.0000 -67.00454 -64.05005 2.95449 2.27304 -64.09452 912.69918
|
|
5655.0000 -66.71848 -62.89781 3.82067 2.36441 -63.23206 940.15738
|
|
5660.0000 -66.63267 -62.80821 3.82446 2.40423 -62.85620 991.24203
|
|
5665.0000 -67.34073 -63.99230 3.34843 2.35751 -63.29717 976.53409
|
|
5670.0000 -66.62030 -63.40215 3.21815 2.31597 -63.68930 907.04835
|
|
5675.0000 -66.99968 -64.31589 2.68379 2.21610 -64.63193 832.99669
|
|
5680.0000 -67.22391 -64.14564 3.07827 2.20347 -64.75120 838.37158
|
|
5685.0000 -68.28766 -64.76450 3.52316 2.23616 -64.44257 892.13482
|
|
5690.0000 -67.55572 -65.30251 2.25321 2.19819 -64.80097 785.88828
|
|
5695.0000 -66.56395 -64.02232 2.54163 2.17859 -64.98604 772.26857
|
|
5700.0000 -67.13350 -64.28432 2.84917 2.23049 -64.49607 802.94097
|
|
5705.0000 -67.63752 -64.38136 3.25616 2.29496 -63.88761 856.41564
|
|
5710.0000 -67.48452 -64.70550 2.77902 2.22455 -64.55216 809.40071
|
|
5715.0000 -67.07657 -63.84476 3.23181 2.20533 -64.73359 812.86868
|
|
5720.0000 -66.23265 -62.68547 3.54718 2.40494 -62.84944 993.74373
|
|
5725.0000 -67.11796 -63.30137 3.81660 2.34766 -63.39010 978.34786
|
|
5730.0000 -66.33635 -63.10187 3.23448 2.35795 -63.29299 932.91819
|
|
5735.0000 -67.18695 -64.10150 3.08546 2.31064 -63.73960 872.13361
|
|
5740.0000 -66.91053 -63.78942 3.12111 2.30100 -63.83053 931.48221
|
|
5745.0000 -67.78599 -64.18516 3.60084 2.24936 -64.31796 839.52585
|
|
5750.0000 -67.22536 -63.80087 3.42449 2.28946 -63.93947 850.98415
|
|
MELTING PROCESS: loop number 24 T-loop= 899.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 899.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.80094 -2.12052 -0.44311
|
|
force_rgl> df(natom) -0.58420 -2.14800 0.49094
|
|
5755.0000 -68.04454 -64.73918 3.30536 2.23195 -64.48230 862.78033
|
|
5760.0000 -68.43026 -65.90327 2.52699 2.18216 -64.95235 781.88491
|
|
5765.0000 -68.99571 -66.50788 2.48782 2.03116 -66.37758 654.83979
|
|
5770.0000 -68.88845 -65.95182 2.93663 2.06545 -66.05398 667.67975
|
|
5775.0000 -69.00571 -66.63821 2.36750 2.03887 -66.30479 668.22901
|
|
5780.0000 -68.14799 -65.80555 2.34243 2.09101 -65.81267 724.86833
|
|
5785.0000 -67.78541 -65.05430 2.73111 2.18946 -64.88342 787.31887
|
|
5790.0000 -68.42268 -65.23050 3.19217 2.18313 -64.94316 751.00829
|
|
5795.0000 -68.38967 -65.37807 3.01159 2.20686 -64.71919 815.65421
|
|
5800.0000 -67.29362 -64.61620 2.67742 2.21360 -64.65558 795.03601
|
|
5805.0000 -67.57802 -64.44781 3.13021 2.21211 -64.66963 828.37921
|
|
5810.0000 -67.32683 -64.06131 3.26551 2.25758 -64.24036 857.77699
|
|
5815.0000 -67.78425 -64.32525 3.45900 2.20073 -64.77703 798.75892
|
|
5820.0000 -67.09035 -63.73983 3.35051 2.28557 -63.97620 888.08413
|
|
5825.0000 -66.41815 -62.40123 4.01691 2.36634 -63.21381 965.26450
|
|
5830.0000 -66.35579 -63.04589 3.30990 2.39623 -62.93170 1019.14058
|
|
5835.0000 -68.09806 -64.41035 3.68771 2.32188 -63.63344 938.12449
|
|
5840.0000 -67.17043 -63.72274 3.44769 2.29229 -63.91275 910.42354
|
|
5845.0000 -67.20229 -62.30914 4.89315 2.32878 -63.56838 887.37928
|
|
5850.0000 -66.95459 -63.84208 3.11251 2.38415 -63.04571 987.15962
|
|
5855.0000 -66.32676 -63.40985 2.91691 2.34741 -63.39253 987.43108
|
|
5860.0000 -66.82937 -62.13494 4.69443 2.45754 -62.35299 1031.28233
|
|
5865.0000 -67.32415 -63.78858 3.53557 2.35385 -63.33167 930.34692
|
|
5870.0000 -67.59496 -64.30641 3.28855 2.27589 -64.06755 922.32690
|
|
5875.0000 -67.33239 -64.11732 3.21507 2.23771 -64.42794 854.20491
|
|
5880.0000 -66.62570 -63.55555 3.07015 2.32554 -63.59895 877.81421
|
|
5885.0000 -67.07202 -63.56054 3.51148 2.28745 -63.95846 918.36720
|
|
5890.0000 -66.72582 -62.80004 3.92577 2.39744 -62.92026 998.80571
|
|
5895.0000 -67.20030 -64.10962 3.09067 2.32582 -63.59628 919.05421
|
|
5900.0000 -67.57347 -65.00186 2.57161 2.18695 -64.90710 811.50834
|
|
5905.0000 -67.99263 -65.36120 2.63142 2.15799 -65.18050 765.30406
|
|
5910.0000 -66.92495 -64.20593 2.71902 2.20446 -64.74180 783.29626
|
|
5915.0000 -67.73344 -64.66769 3.06575 2.24300 -64.37806 822.28486
|
|
5920.0000 -68.13968 -64.76394 3.37574 2.20434 -64.74294 832.86322
|
|
5925.0000 -67.62505 -64.40517 3.21988 2.22285 -64.56819 843.88083
|
|
5930.0000 -66.55133 -63.56949 2.98184 2.29926 -63.84697 923.95584
|
|
5935.0000 -66.41331 -61.92341 4.48991 2.41675 -62.73798 1022.71974
|
|
5940.0000 -66.85450 -63.19849 3.65601 2.44916 -62.43209 1069.75249
|
|
5945.0000 -66.25000 -62.36069 3.88931 2.38133 -63.07230 929.08707
|
|
5950.0000 -66.72519 -62.12473 4.60046 2.46316 -62.29990 1061.08325
|
|
5955.0000 -67.03978 -63.21901 3.82078 2.38796 -63.00977 1005.95193
|
|
5960.0000 -67.00888 -63.21054 3.79834 2.31124 -63.73386 890.01275
|
|
5965.0000 -66.99311 -64.15950 2.83361 2.29216 -63.91398 886.07905
|
|
5970.0000 -66.08211 -62.92619 3.15592 2.35193 -63.34982 940.71508
|
|
5975.0000 -65.83804 -62.90662 2.93142 2.40826 -62.81810 968.47872
|
|
5980.0000 -65.80501 -62.76266 3.04235 2.43416 -62.57367 979.43675
|
|
5985.0000 -67.39877 -64.48748 2.91129 2.29342 -63.90214 906.15338
|
|
5990.0000 -66.74851 -63.41032 3.33819 2.30894 -63.75559 882.60131
|
|
5995.0000 -68.09174 -64.49482 3.59692 2.30305 -63.81124 929.45992
|
|
6000.0000 -67.22327 -64.24308 2.98019 2.24115 -64.39551 856.03632
|
|
MELTING PROCESS: loop number 25 T-loop= 924.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 924.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.08341 -1.19730 -1.01392
|
|
force_rgl> df(natom) -1.13210 2.96708 0.01340
|
|
6005.0000 -65.13240 -61.42022 3.71218 2.35841 -63.28865 994.59413
|
|
6010.0000 -66.43738 -62.78653 3.65085 2.49903 -61.96131 1044.33740
|
|
6015.0000 -67.19907 -63.60180 3.59727 2.40121 -62.88471 952.68976
|
|
6020.0000 -67.08754 -63.29159 3.79595 2.38441 -63.04323 929.18397
|
|
6025.0000 -66.18942 -62.07579 4.11363 2.42163 -62.69193 1028.71495
|
|
6030.0000 -66.07474 -62.21743 3.85731 2.46240 -62.30704 1019.39917
|
|
6035.0000 -66.22817 -62.05328 4.17489 2.42276 -62.68122 1043.24052
|
|
6040.0000 -65.86781 -62.70947 3.15834 2.45113 -62.41345 1044.53511
|
|
6045.0000 -67.53711 -64.11502 3.42210 2.33693 -63.49138 892.38226
|
|
6050.0000 -67.48132 -64.15691 3.32441 2.27843 -64.04358 893.78763
|
|
6055.0000 -67.02732 -63.68476 3.34257 2.27513 -64.07479 861.11044
|
|
6060.0000 -67.21528 -63.53541 3.67987 2.30917 -63.75341 904.80973
|
|
6065.0000 -67.11558 -63.66659 3.44899 2.32569 -63.59747 870.73741
|
|
6070.0000 -67.25340 -64.40492 2.84848 2.30561 -63.78701 902.72404
|
|
6075.0000 -67.93369 -64.55487 3.37882 2.21591 -64.63375 803.98375
|
|
6080.0000 -67.06823 -63.33577 3.73246 2.36227 -63.25220 907.34193
|
|
6085.0000 -66.75119 -63.94279 2.80840 2.32692 -63.58589 929.48112
|
|
6090.0000 -66.29849 -62.57635 3.72214 2.40170 -62.88001 961.23951
|
|
6095.0000 -67.94110 -65.08712 2.85398 2.30656 -63.77807 884.53683
|
|
6100.0000 -67.52004 -64.32606 3.19398 2.23175 -64.48423 814.52911
|
|
6105.0000 -67.76829 -63.71398 4.05430 2.29707 -63.86770 893.20608
|
|
6110.0000 -67.80717 -64.36671 3.44046 2.26596 -64.16134 899.98873
|
|
6115.0000 -67.28172 -64.57836 2.70335 2.26926 -64.13019 878.38178
|
|
6120.0000 -67.95260 -64.55849 3.39411 2.22090 -64.58660 804.83336
|
|
6125.0000 -66.43525 -63.05936 3.37588 2.31417 -63.70628 899.39987
|
|
6130.0000 -67.93747 -64.63117 3.30630 2.26520 -64.16852 872.89448
|
|
6135.0000 -68.13845 -64.56614 3.57230 2.19782 -64.80448 807.59658
|
|
6140.0000 -67.14354 -63.69408 3.44946 2.27352 -64.08998 854.96304
|
|
6145.0000 -66.75910 -63.53071 3.22839 2.42537 -62.65666 1008.58993
|
|
6150.0000 -66.20825 -62.23110 3.97715 2.35670 -63.30484 884.25106
|
|
6155.0000 -66.46791 -62.83879 3.62912 2.46382 -62.29372 1005.42067
|
|
6160.0000 -67.24092 -64.19190 3.04902 2.32941 -63.56239 915.49283
|
|
6165.0000 -66.95167 -64.02150 2.93016 2.29880 -63.85132 907.12868
|
|
6170.0000 -67.18475 -63.50632 3.67844 2.25852 -64.23149 870.14997
|
|
6175.0000 -67.40104 -63.90436 3.49668 2.36010 -63.27274 935.18977
|
|
6180.0000 -66.05619 -62.65008 3.40612 2.37127 -63.16732 914.67822
|
|
6185.0000 -66.65897 -63.95928 2.69969 2.38895 -63.00036 950.88815
|
|
6190.0000 -67.13258 -63.70631 3.42627 2.30435 -63.79896 889.56375
|
|
6195.0000 -66.39437 -62.81261 3.58176 2.33752 -63.48589 933.98325
|
|
6200.0000 -66.34493 -62.77055 3.57438 2.40810 -62.81962 966.69247
|
|
6205.0000 -66.38248 -63.49509 2.88739 2.34696 -63.39675 940.28905
|
|
6210.0000 -67.17468 -62.62656 4.54812 2.39444 -62.94861 980.66724
|
|
6215.0000 -67.57648 -63.40131 4.17517 2.36531 -63.22357 962.75466
|
|
6220.0000 -67.56531 -63.65434 3.91097 2.33171 -63.54072 914.32064
|
|
6225.0000 -67.04888 -63.07830 3.97058 2.36685 -63.20897 981.38763
|
|
6230.0000 -66.82754 -62.79526 4.03228 2.34635 -63.40251 927.05636
|
|
6235.0000 -67.14951 -63.12785 4.02166 2.35698 -63.30216 1003.40662
|
|
6240.0000 -67.00331 -63.07104 3.93227 2.33453 -63.51407 925.67925
|
|
6245.0000 -66.35889 -62.69158 3.66731 2.36143 -63.26011 908.26187
|
|
6250.0000 -67.30264 -63.64334 3.65930 2.33128 -63.54476 927.92467
|
|
MELTING PROCESS: loop number 26 T-loop= 949.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 949.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.32798 -2.38418 -4.52838
|
|
force_rgl> df(natom) -0.32588 -0.37528 -1.93019
|
|
6255.0000 -67.17941 -63.69621 3.48320 2.31552 -63.69352 900.58586
|
|
6260.0000 -67.69211 -63.24735 4.44476 2.30931 -63.75208 870.99720
|
|
6265.0000 -66.06765 -62.10748 3.96017 2.53920 -61.58214 1128.91812
|
|
6270.0000 -65.73192 -62.50026 3.23167 2.43021 -62.61089 1036.10120
|
|
6275.0000 -67.00743 -63.13043 3.87700 2.41486 -62.75586 1021.65490
|
|
6280.0000 -66.30268 -63.45445 2.84824 2.40371 -62.86102 985.88543
|
|
6285.0000 -67.06758 -64.04457 3.02301 2.33096 -63.54776 949.98865
|
|
6290.0000 -67.34432 -63.65450 3.68983 2.31105 -63.73566 912.82714
|
|
6295.0000 -66.83300 -62.51745 4.31555 2.34875 -63.37985 926.28660
|
|
6300.0000 -67.67670 -63.18410 4.49260 2.38042 -63.08093 1000.18733
|
|
6305.0000 -66.66545 -63.10522 3.56024 2.39972 -62.89870 1036.40914
|
|
6310.0000 -66.64669 -63.31473 3.33196 2.38718 -63.01711 937.74200
|
|
6315.0000 -66.20631 -62.20290 4.00341 2.42550 -62.65540 958.37435
|
|
6320.0000 -66.59234 -62.44083 4.15151 2.45704 -62.35767 1015.08464
|
|
6325.0000 -67.11685 -64.23120 2.88565 2.36980 -63.18119 939.92154
|
|
6330.0000 -67.61047 -64.23369 3.37678 2.28030 -64.02595 835.43873
|
|
6335.0000 -66.80338 -62.56951 4.23387 2.34594 -63.40634 928.89782
|
|
6340.0000 -66.91044 -63.37384 3.53659 2.39646 -62.92947 1013.50175
|
|
6345.0000 -66.03563 -62.69080 3.34483 2.40454 -62.85320 941.86095
|
|
6350.0000 -68.13614 -64.52923 3.60691 2.31911 -63.65963 949.45192
|
|
6355.0000 -67.03309 -63.95741 3.07568 2.25803 -64.23617 866.31955
|
|
6360.0000 -67.26244 -64.25239 3.01004 2.25543 -64.26075 856.16877
|
|
6365.0000 -66.67244 -63.54754 3.12490 2.24552 -64.35427 852.89257
|
|
6370.0000 -67.06351 -63.38723 3.67628 2.36694 -63.20815 959.73116
|
|
6375.0000 -65.70902 -61.69213 4.01690 2.45156 -62.40938 1058.47244
|
|
6380.0000 -66.86258 -63.79130 3.07128 2.44546 -62.46700 1064.34655
|
|
6385.0000 -67.52869 -63.90913 3.61956 2.31015 -63.74416 891.05082
|
|
6390.0000 -66.63717 -63.76412 2.87304 2.27023 -64.12103 871.95316
|
|
6395.0000 -65.04230 -62.60128 2.44102 2.28904 -63.94349 867.96838
|
|
6400.0000 -65.93246 -61.72097 4.21150 2.45035 -62.42081 976.13011
|
|
6405.0000 -66.68655 -63.10221 3.58434 2.39472 -62.94588 895.25713
|
|
6410.0000 -67.19351 -63.14051 4.05301 2.33013 -63.55562 909.19276
|
|
6415.0000 -66.64085 -62.95336 3.68749 2.36472 -63.22907 955.57161
|
|
6420.0000 -66.51305 -63.07631 3.43674 2.39503 -62.94296 963.63981
|
|
6425.0000 -66.70692 -63.00177 3.70515 2.36023 -63.27151 979.97085
|
|
6430.0000 -67.67138 -63.19597 4.47541 2.42241 -62.68460 985.06578
|
|
6435.0000 -67.13711 -63.12190 4.01521 2.35644 -63.30726 968.25957
|
|
6440.0000 -65.80140 -61.70720 4.09420 2.47152 -62.22104 1062.50021
|
|
6445.0000 -66.04967 -61.20524 4.84444 2.54480 -61.52927 1091.16203
|
|
6450.0000 -65.12377 -61.59341 3.53036 2.54699 -61.50859 1085.91129
|
|
6455.0000 -66.42108 -63.11483 3.30624 2.45432 -62.38339 1020.77890
|
|
6460.0000 -65.92403 -62.00059 3.92344 2.38786 -63.01064 1010.19364
|
|
6465.0000 -66.06569 -62.17961 3.88608 2.44581 -62.46367 1021.73222
|
|
6470.0000 -67.33829 -64.35493 2.98335 2.29328 -63.90343 896.44315
|
|
6475.0000 -66.70219 -62.77547 3.92672 2.28123 -64.01716 809.92626
|
|
6480.0000 -66.95267 -64.08713 2.86554 2.36826 -63.19569 942.97194
|
|
6485.0000 -68.00403 -64.65725 3.34679 2.25829 -64.23368 835.78462
|
|
6490.0000 -66.78507 -63.30788 3.47719 2.26526 -64.16788 900.02743
|
|
6495.0000 -67.67215 -63.61565 4.05651 2.33000 -63.55685 903.62269
|
|
6500.0000 -66.55961 -63.04528 3.51433 2.41258 -62.77734 939.45217
|
|
MELTING PROCESS: loop number 27 T-loop= 974.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 974.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.09716 -2.47832 0.45944
|
|
force_rgl> df(natom) -1.42885 1.61402 0.83448
|
|
6505.0000 -67.28507 -63.90164 3.38343 2.31038 -63.74206 924.17378
|
|
6510.0000 -67.36863 -64.51938 2.84925 2.29939 -63.84577 912.40378
|
|
6515.0000 -67.06553 -64.05438 3.01115 2.18107 -64.96257 802.05584
|
|
6520.0000 -67.94016 -64.02495 3.91521 2.29157 -63.91959 835.29168
|
|
6525.0000 -67.76533 -63.84841 3.91692 2.30645 -63.77911 932.63350
|
|
6530.0000 -67.87299 -63.88947 3.98352 2.31197 -63.72703 894.28893
|
|
6535.0000 -67.12724 -63.49184 3.63541 2.33302 -63.52835 951.72281
|
|
6540.0000 -66.22964 -63.16310 3.06654 2.40070 -62.88945 963.84012
|
|
6545.0000 -66.28635 -62.22532 4.06103 2.50788 -61.87779 1132.51143
|
|
6550.0000 -67.04625 -63.00224 4.04401 2.36689 -63.20857 936.32957
|
|
6555.0000 -66.38804 -62.64117 3.74687 2.37286 -63.15229 987.95421
|
|
6560.0000 -66.18883 -61.78059 4.40825 2.40548 -62.84436 969.79180
|
|
6565.0000 -65.94434 -61.73446 4.20988 2.51878 -61.77493 1064.78125
|
|
6570.0000 -65.86888 -62.61518 3.25370 2.51232 -61.83592 1109.48379
|
|
6575.0000 -65.91498 -61.84656 4.06842 2.46602 -62.27293 1025.35362
|
|
6580.0000 -67.21199 -64.13086 3.08113 2.32616 -63.59308 948.02207
|
|
6585.0000 -66.49183 -63.20768 3.28415 2.35185 -63.35057 919.20145
|
|
6590.0000 -66.47803 -62.68277 3.79525 2.35628 -63.30873 959.19026
|
|
6595.0000 -66.57255 -62.27176 4.30079 2.47607 -62.17805 1018.17757
|
|
6600.0000 -66.07639 -61.43320 4.64319 2.46347 -62.29694 1031.47261
|
|
6605.0000 -66.44489 -61.79673 4.64816 2.56001 -61.38571 1134.29996
|
|
6610.0000 -66.31574 -63.21710 3.09864 2.43980 -62.52041 1063.79274
|
|
6615.0000 -66.56974 -63.09506 3.47467 2.34290 -63.43510 923.14181
|
|
6620.0000 -66.74302 -61.76675 4.97627 2.45357 -62.39045 1088.57145
|
|
6625.0000 -67.64113 -64.00556 3.63558 2.38577 -63.03038 958.16089
|
|
6630.0000 -66.97588 -63.57725 3.39862 2.29288 -63.90725 869.88841
|
|
6635.0000 -66.03544 -63.02269 3.01275 2.40107 -62.88600 941.58132
|
|
6640.0000 -67.10210 -63.57835 3.52375 2.35164 -63.35255 899.30769
|
|
6645.0000 -65.69901 -61.95337 3.74564 2.41080 -62.79415 1009.17601
|
|
6650.0000 -65.93587 -61.29353 4.64234 2.49286 -62.01955 1060.22549
|
|
6655.0000 -66.35991 -62.03761 4.32230 2.47881 -62.15223 1051.80313
|
|
6660.0000 -65.22222 -61.66490 3.55732 2.53111 -61.65848 1111.20009
|
|
6665.0000 -66.50475 -62.76152 3.74324 2.49596 -61.99035 1052.13165
|
|
6670.0000 -66.28486 -63.23688 3.04798 2.42790 -62.63269 1009.59010
|
|
6675.0000 -65.87339 -61.99391 3.87948 2.38940 -62.99616 963.34142
|
|
6680.0000 -66.16297 -62.62527 3.53770 2.41329 -62.77062 941.79411
|
|
6685.0000 -65.44819 -62.27404 3.17416 2.49684 -61.98198 1025.65170
|
|
6690.0000 -66.50583 -63.02485 3.48098 2.46063 -62.32380 1028.46135
|
|
6695.0000 -67.50205 -62.99198 4.51007 2.37978 -63.08698 999.94603
|
|
6700.0000 -66.77446 -63.58517 3.18929 2.39011 -62.98940 1014.23943
|
|
6705.0000 -66.72524 -62.50285 4.22239 2.43115 -62.60206 1021.04183
|
|
6710.0000 -66.52034 -63.66439 2.85595 2.34241 -63.43965 936.91986
|
|
6715.0000 -66.05436 -62.20355 3.85081 2.39866 -62.90872 977.30524
|
|
6720.0000 -67.47317 -63.92662 3.54655 2.38524 -63.03540 965.72525
|
|
6725.0000 -67.02772 -63.62717 3.40055 2.28811 -63.95224 858.35799
|
|
6730.0000 -66.64231 -63.96556 2.67675 2.30294 -63.81229 886.00971
|
|
6735.0000 -67.30640 -63.31140 3.99500 2.32624 -63.59236 882.42948
|
|
6740.0000 -66.60711 -62.95206 3.65504 2.37959 -63.08871 1002.65451
|
|
6745.0000 -66.70782 -63.52325 3.18457 2.34574 -63.40827 956.87145
|
|
6750.0000 -66.66911 -62.63761 4.03150 2.37348 -63.14644 941.60161
|
|
MELTING PROCESS: loop number 28 T-loop= 999.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 999.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.67983 -1.71577 1.21166
|
|
force_rgl> df(natom) -0.25838 2.60728 -2.56524
|
|
6755.0000 -66.52281 -63.06705 3.45577 2.39885 -62.90696 934.49499
|
|
6760.0000 -66.63874 -62.69623 3.94251 2.33039 -63.55319 905.77556
|
|
6765.0000 -66.85959 -62.37716 4.48243 2.39017 -62.98891 972.20325
|
|
6770.0000 -66.67448 -62.84144 3.83304 2.40657 -62.83407 1007.18400
|
|
6775.0000 -66.75227 -63.90812 2.84416 2.33745 -63.48652 979.95038
|
|
6780.0000 -67.36186 -63.57652 3.78533 2.28633 -63.96905 870.85470
|
|
6785.0000 -65.42612 -61.41635 4.00977 2.45725 -62.35566 983.22811
|
|
6790.0000 -66.62172 -63.28305 3.33867 2.47559 -62.18255 1018.64848
|
|
6795.0000 -65.63204 -63.20632 2.42573 2.42321 -62.67704 990.15766
|
|
6800.0000 -66.01840 -62.87765 3.14075 2.38280 -63.05847 973.61713
|
|
6805.0000 -65.71881 -62.43186 3.28695 2.45938 -62.33557 1051.84113
|
|
6810.0000 -66.81610 -62.38964 4.42646 2.47564 -62.18215 990.88431
|
|
6815.0000 -66.49520 -63.06621 3.42899 2.49776 -61.97334 1082.03957
|
|
6820.0000 -65.54515 -60.67198 4.87317 2.44328 -62.48759 1065.61749
|
|
6825.0000 -66.26042 -62.75178 3.50864 2.57701 -61.22526 1114.44720
|
|
6830.0000 -66.23858 -62.00368 4.23490 2.43627 -62.55374 1004.56883
|
|
6835.0000 -67.21537 -64.06899 3.14638 2.41862 -62.72032 1007.53817
|
|
6840.0000 -66.62108 -62.69976 3.92133 2.31585 -63.69036 887.54017
|
|
6845.0000 -66.95041 -63.48272 3.46769 2.36290 -63.24628 910.35799
|
|
6850.0000 -65.86832 -62.30544 3.56288 2.48209 -62.12122 1038.46616
|
|
6855.0000 -66.24598 -62.74829 3.49768 2.41742 -62.73167 933.75994
|
|
6860.0000 -66.89046 -63.55380 3.33665 2.39395 -62.95317 985.80544
|
|
6865.0000 -66.42161 -62.20237 4.21925 2.38185 -63.06745 967.36489
|
|
6870.0000 -66.37661 -62.67884 3.69777 2.47755 -62.16409 1057.98274
|
|
6875.0000 -66.15370 -62.78614 3.36756 2.45875 -62.34153 1016.62339
|
|
6880.0000 -65.25463 -61.81033 3.44430 2.45944 -62.33505 1017.35424
|
|
6885.0000 -66.52408 -61.90776 4.61631 2.54762 -61.50268 1126.53932
|
|
6890.0000 -66.32186 -62.71942 3.60245 2.48831 -62.06252 1072.07710
|
|
6895.0000 -66.26976 -61.60279 4.66697 2.43847 -62.53292 1065.98216
|
|
6900.0000 -66.52144 -61.22748 5.29396 2.53864 -61.58742 1038.84695
|
|
6905.0000 -66.50615 -63.16972 3.33644 2.51768 -61.78527 1133.67063
|
|
6910.0000 -67.37479 -63.21181 4.16299 2.33354 -63.52344 922.56560
|
|
6915.0000 -66.78675 -63.26775 3.51900 2.40808 -62.81982 994.34064
|
|
6920.0000 -66.27582 -61.45212 4.82369 2.48634 -62.08109 1080.62592
|
|
6925.0000 -66.84321 -63.21719 3.62602 2.46792 -62.25497 1040.66175
|
|
6930.0000 -66.58452 -62.84406 3.74046 2.37010 -63.17830 936.49289
|
|
6935.0000 -66.37193 -62.67418 3.69775 2.39578 -62.93592 969.48706
|
|
6940.0000 -65.66993 -61.79276 3.87717 2.43946 -62.52361 988.76486
|
|
6945.0000 -65.57615 -62.67152 2.90463 2.45501 -62.37687 940.95213
|
|
6950.0000 -65.86102 -61.50055 4.36047 2.43382 -62.57689 990.05067
|
|
6955.0000 -66.69743 -63.09907 3.59836 2.46378 -62.29405 1049.21153
|
|
6960.0000 -65.87229 -62.06023 3.81206 2.38506 -63.03707 971.80981
|
|
6965.0000 -66.06363 -62.39755 3.66607 2.52536 -61.71275 1110.25984
|
|
6970.0000 -66.82141 -63.38416 3.43725 2.42172 -62.69110 1004.61467
|
|
6975.0000 -66.95950 -61.42838 5.53112 2.47438 -62.19405 1133.41779
|
|
6980.0000 -66.84667 -62.94287 3.90380 2.55849 -61.40012 1159.94129
|
|
6985.0000 -65.84696 -61.72097 4.12599 2.39092 -62.98182 967.93492
|
|
6990.0000 -67.56720 -63.50618 4.06102 2.47396 -62.19796 1107.61658
|
|
6995.0000 -66.39996 -62.52134 3.87861 2.39984 -62.89762 1003.09036
|
|
7000.0000 -66.63925 -62.61242 4.02682 2.46656 -62.26784 1003.05978
|
|
MELTING PROCESS: loop number 29 T-loop= 1024.0000000000000
|
|
main_MD> interactions number 29 at Temperature= 1024.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.72695 -0.43474 -2.01309
|
|
force_rgl> df(natom) 1.91129 0.88929 3.14230
|
|
7005.0000 -65.26459 -61.10737 4.15722 2.48607 -62.08363 1072.27618
|
|
7010.0000 -65.53037 -61.06976 4.46061 2.52799 -61.68799 1085.09290
|
|
7015.0000 -66.67987 -62.19165 4.48822 2.49471 -62.00214 1096.37742
|
|
7020.0000 -65.37071 -61.97016 3.40055 2.49188 -62.02880 1048.57560
|
|
7025.0000 -65.81921 -61.77896 4.04025 2.48810 -62.06448 1084.27636
|
|
7030.0000 -66.88980 -62.95954 3.93026 2.40900 -62.81113 986.10061
|
|
7035.0000 -67.96801 -63.26312 4.70489 2.36156 -63.25894 997.14081
|
|
7040.0000 -67.31258 -64.43657 2.87602 2.30005 -63.83952 917.99209
|
|
7045.0000 -66.23338 -63.06801 3.16536 2.28680 -63.96455 888.66722
|
|
7050.0000 -66.13998 -62.91131 3.22868 2.42930 -62.61951 1013.06189
|
|
7055.0000 -66.38198 -62.55611 3.82587 2.41295 -62.77380 958.72673
|
|
7060.0000 -66.06703 -61.81020 4.25683 2.41887 -62.71797 997.82195
|
|
7065.0000 -64.27442 -60.46604 3.80838 2.54336 -61.54289 1179.80125
|
|
7070.0000 -65.65386 -61.61045 4.04341 2.60530 -60.95825 1200.27593
|
|
7075.0000 -65.88069 -62.28924 3.59145 2.45462 -62.38049 1005.81740
|
|
7080.0000 -65.26081 -61.95311 3.30770 2.52933 -61.67528 1085.89965
|
|
7085.0000 -66.14557 -62.31716 3.82841 2.47947 -62.14597 1003.54998
|
|
7090.0000 -66.06993 -63.23992 2.83001 2.43032 -62.60990 993.36118
|
|
7095.0000 -65.87563 -62.75806 3.11757 2.37190 -63.16136 943.26278
|
|
7100.0000 -67.09443 -62.86544 4.22899 2.45010 -62.42321 1013.51627
|
|
7105.0000 -66.33466 -62.87208 3.46258 2.38053 -63.07984 978.50665
|
|
7110.0000 -66.43049 -62.94141 3.48908 2.40673 -62.83260 933.69344
|
|
7115.0000 -65.69027 -61.96113 3.72914 2.48533 -62.09062 1050.18744
|
|
7120.0000 -65.42646 -61.27083 4.15562 2.59313 -61.07308 1141.93798
|
|
7125.0000 -67.44987 -63.22476 4.22512 2.42664 -62.64467 1048.47837
|
|
7130.0000 -66.43385 -63.11983 3.31402 2.38183 -63.06763 993.71314
|
|
7135.0000 -64.88420 -62.15342 2.73078 2.34640 -63.40204 923.28818
|
|
7140.0000 -66.00989 -62.66663 3.34326 2.44479 -62.47334 957.72508
|
|
7145.0000 -65.81484 -61.72223 4.09261 2.45031 -62.42117 1066.89514
|
|
7150.0000 -66.26498 -62.53301 3.73197 2.44605 -62.46137 1045.46172
|
|
7155.0000 -67.25252 -63.44463 3.80788 2.42454 -62.66446 1015.55558
|
|
7160.0000 -66.47360 -62.75030 3.72330 2.38024 -63.08258 927.96024
|
|
7165.0000 -66.42416 -62.31806 4.10610 2.41570 -62.74793 925.04601
|
|
7170.0000 -66.21821 -62.25787 3.96034 2.40640 -62.83566 1008.93916
|
|
7175.0000 -66.49366 -63.19673 3.29693 2.42108 -62.69712 981.63580
|
|
7180.0000 -67.02520 -63.27940 3.74580 2.34978 -63.37012 911.37550
|
|
7185.0000 -66.94743 -63.43548 3.51195 2.28039 -64.02512 887.90144
|
|
7190.0000 -66.57986 -63.10936 3.47050 2.37190 -63.16131 975.38979
|
|
7195.0000 -66.91081 -63.16800 3.74281 2.34631 -63.40292 938.95759
|
|
7200.0000 -67.71495 -63.85472 3.86023 2.30435 -63.79899 891.87882
|
|
7205.0000 -65.95288 -62.02847 3.92441 2.46319 -62.29961 1059.01454
|
|
7210.0000 -66.70163 -63.61017 3.09146 2.45686 -62.35939 1012.80858
|
|
7215.0000 -67.43014 -63.99081 3.43933 2.25785 -64.23785 862.21238
|
|
7220.0000 -66.22595 -63.28715 2.93880 2.33890 -63.47284 913.59195
|
|
7225.0000 -66.42384 -61.96979 4.45405 2.49221 -62.02574 1034.37609
|
|
7230.0000 -66.52790 -62.46510 4.06280 2.52942 -61.67449 1186.78095
|
|
7235.0000 -64.74279 -61.09136 3.65144 2.50457 -61.90903 1054.76450
|
|
7240.0000 -66.79216 -62.29976 4.49241 2.52218 -61.74279 1066.01133
|
|
7245.0000 -65.54908 -61.19689 4.35219 2.49770 -61.97391 1056.40249
|
|
7250.0000 -66.87137 -62.75565 4.11571 2.41495 -62.75494 972.53485
|
|
MELTING PROCESS: loop number 30 T-loop= 1049.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1049.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.96715 -1.84183 5.23688
|
|
force_rgl> df(natom) 1.05065 -0.62887 2.02695
|
|
7255.0000 -66.16722 -62.27404 3.89319 2.49200 -62.02765 1097.35481
|
|
7260.0000 -65.03875 -60.57144 4.46731 2.49490 -62.00032 1122.61228
|
|
7265.0000 -64.94916 -60.64150 4.30766 2.61698 -60.84799 1176.64906
|
|
7270.0000 -65.63118 -61.05433 4.57685 2.55980 -61.38774 1125.78716
|
|
7275.0000 -65.55578 -61.39510 4.16068 2.52087 -61.75522 1091.25912
|
|
7280.0000 -67.00161 -62.42003 4.58158 2.52183 -61.74615 1121.99874
|
|
7285.0000 -65.68233 -62.69346 2.98887 2.42063 -62.70138 972.42524
|
|
7290.0000 -66.23958 -62.00460 4.23498 2.42786 -62.63307 979.66289
|
|
7295.0000 -67.55473 -63.93674 3.61799 2.36795 -63.19863 968.86085
|
|
7300.0000 -66.59717 -62.60640 3.99077 2.34582 -63.40750 916.57356
|
|
7305.0000 -65.93486 -61.99922 3.93564 2.46323 -62.29923 1050.95420
|
|
7310.0000 -66.39847 -62.94892 3.44955 2.45340 -62.39203 1070.97592
|
|
7315.0000 -66.14271 -62.50962 3.63309 2.36287 -63.24653 927.22651
|
|
7320.0000 -65.46982 -62.15780 3.31202 2.49396 -62.00918 1067.16065
|
|
7325.0000 -67.08900 -63.78832 3.30068 2.40955 -62.80591 1029.83852
|
|
7330.0000 -66.24151 -62.71836 3.52314 2.35482 -63.32258 1006.18167
|
|
7335.0000 -66.01220 -62.28970 3.72250 2.46483 -62.28411 1045.67202
|
|
7340.0000 -66.24552 -62.50324 3.74229 2.46144 -62.31611 1065.14956
|
|
7345.0000 -67.00866 -62.18516 4.82350 2.45450 -62.38167 1068.71696
|
|
7350.0000 -65.46286 -62.02446 3.43839 2.49512 -61.99822 1070.42891
|
|
7355.0000 -66.46848 -61.61729 4.85119 2.52495 -61.71667 1092.21224
|
|
7360.0000 -67.61735 -63.47832 4.13904 2.46396 -62.29239 1090.84543
|
|
7365.0000 -67.23044 -63.24116 3.98928 2.36361 -63.23960 981.81081
|
|
7370.0000 -66.49749 -62.48753 4.00996 2.40360 -62.86209 1019.70237
|
|
7375.0000 -66.95396 -63.29556 3.65840 2.47317 -62.20541 1044.27839
|
|
7380.0000 -64.57748 -60.35828 4.21919 2.51634 -61.79796 1092.89404
|
|
7385.0000 -65.76700 -60.65314 5.11385 2.65463 -60.49265 1263.14235
|
|
7390.0000 -66.08724 -60.51818 5.56907 2.59541 -61.05158 1131.55375
|
|
7395.0000 -66.26858 -62.32931 3.93928 2.51035 -61.85443 1093.75170
|
|
7400.0000 -65.72154 -61.37249 4.34906 2.48215 -62.12064 1076.68632
|
|
7405.0000 -66.34654 -63.51782 2.82872 2.42504 -62.65973 976.06185
|
|
7410.0000 -66.69076 -62.81667 3.87409 2.33595 -63.50065 866.20475
|
|
7415.0000 -66.09700 -62.06166 4.03534 2.44627 -62.45931 989.62898
|
|
7420.0000 -66.90019 -62.19634 4.70385 2.50213 -61.93209 1100.18100
|
|
7425.0000 -65.71470 -61.11188 4.60282 2.56704 -61.31938 1158.66870
|
|
7430.0000 -66.54585 -63.26282 3.28303 2.40326 -62.86528 962.08932
|
|
7435.0000 -66.79366 -63.00972 3.78394 2.40923 -62.80894 971.19888
|
|
7440.0000 -66.54681 -63.42272 3.12408 2.36150 -63.25946 942.08896
|
|
7445.0000 -66.81602 -62.94746 3.86856 2.43267 -62.58771 998.85796
|
|
7450.0000 -65.90810 -60.65120 5.25690 2.53154 -61.65446 1122.21820
|
|
7455.0000 -65.46481 -61.76643 3.69838 2.59931 -61.01478 1130.99786
|
|
7460.0000 -65.85664 -61.66263 4.19400 2.50124 -61.94044 1035.48064
|
|
7465.0000 -66.71676 -62.84590 3.87085 2.53757 -61.59758 1087.81118
|
|
7470.0000 -65.88936 -62.18744 3.70193 2.47534 -62.18497 1012.74947
|
|
7475.0000 -66.21531 -62.55888 3.65642 2.48599 -62.08444 1131.65037
|
|
7480.0000 -65.68653 -61.32935 4.35719 2.50167 -61.93645 1120.29429
|
|
7485.0000 -66.52393 -62.07568 4.44825 2.56209 -61.36608 1108.44877
|
|
7490.0000 -66.16152 -62.03140 4.13012 2.50569 -61.89843 1065.35615
|
|
7495.0000 -66.87187 -62.41417 4.45770 2.41989 -62.70835 955.62776
|
|
7500.0000 -65.85550 -62.68123 3.17427 2.41791 -62.72703 1011.08411
|
|
MELTING PROCESS: loop number 31 T-loop= 1074.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1074.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 9.86572 -1.38671 2.48934
|
|
force_rgl> df(natom) 0.46437 1.96655 2.52757
|
|
7505.0000 -67.07417 -62.53978 4.53439 2.43635 -62.55297 1036.92595
|
|
7510.0000 -66.15156 -62.33810 3.81345 2.41334 -62.77017 991.52208
|
|
7515.0000 -65.97858 -62.62594 3.35264 2.44178 -62.50171 1032.84122
|
|
7520.0000 -67.29587 -63.39884 3.89703 2.41371 -62.76667 1054.07077
|
|
7525.0000 -65.99491 -62.61345 3.38146 2.37383 -63.14315 940.96417
|
|
7530.0000 -66.80939 -62.10624 4.70316 2.49746 -61.97611 1064.43171
|
|
7535.0000 -64.71861 -62.00395 2.71465 2.47572 -62.18137 970.48966
|
|
7540.0000 -65.51666 -60.48653 5.03013 2.53019 -61.66723 1070.13211
|
|
7545.0000 -65.71817 -61.78794 3.93023 2.57906 -61.20587 1096.15924
|
|
7550.0000 -65.28673 -59.99898 5.28775 2.61329 -60.88284 1132.34257
|
|
7555.0000 -65.82166 -62.73574 3.08593 2.52652 -61.70188 1123.13518
|
|
7560.0000 -66.43047 -61.68985 4.74062 2.45921 -62.33719 985.29625
|
|
7565.0000 -67.46762 -63.67814 3.78948 2.40024 -62.89385 1014.44252
|
|
7570.0000 -67.19321 -63.32874 3.86447 2.33321 -63.52651 953.10439
|
|
7575.0000 -65.45055 -60.96144 4.48912 2.50160 -61.93709 1119.58979
|
|
7580.0000 -64.26519 -59.58534 4.67985 2.64883 -60.54739 1199.77591
|
|
7585.0000 -65.63722 -61.90681 3.73040 2.64085 -60.62264 1223.57512
|
|
7590.0000 -65.09167 -62.25927 2.83241 2.54339 -61.54259 1084.23311
|
|
7595.0000 -65.98016 -62.03212 3.94804 2.46430 -62.28916 1012.75442
|
|
7600.0000 -65.61668 -61.38026 4.23642 2.50120 -61.94082 1145.39606
|
|
7605.0000 -65.67359 -61.59275 4.08085 2.58298 -61.16891 1158.09345
|
|
7610.0000 -66.05584 -62.52047 3.53537 2.50450 -61.90965 1135.47721
|
|
7615.0000 -65.23186 -60.94933 4.28254 2.49742 -61.97650 1064.78695
|
|
7620.0000 -64.59161 -59.84130 4.75032 2.67060 -60.34190 1267.51621
|
|
7625.0000 -65.75938 -61.43269 4.32669 2.63315 -60.69539 1191.96458
|
|
7630.0000 -66.04029 -61.54615 4.49413 2.50265 -61.92714 1078.79744
|
|
7635.0000 -66.72947 -60.81125 5.91822 2.54885 -61.49109 1104.82700
|
|
7640.0000 -66.15151 -61.17506 4.97645 2.55292 -61.45268 1127.41029
|
|
7645.0000 -66.91519 -63.32931 3.58588 2.44958 -62.42810 1012.61149
|
|
7650.0000 -66.13496 -63.02805 3.10690 2.34529 -63.41249 878.16671
|
|
7655.0000 -65.70836 -61.97837 3.72999 2.45104 -62.41428 1058.58279
|
|
7660.0000 -65.62468 -60.80594 4.81874 2.55458 -61.43696 1085.27279
|
|
7665.0000 -65.55027 -61.80092 3.74935 2.59893 -61.01835 1151.41564
|
|
7670.0000 -66.55692 -60.74943 5.80749 2.54266 -61.54946 1104.91515
|
|
7675.0000 -66.64051 -62.75476 3.88575 2.57275 -61.26548 1179.51163
|
|
7680.0000 -66.07804 -63.07787 3.00018 2.39646 -62.92952 980.58553
|
|
7685.0000 -65.80134 -62.44037 3.36097 2.40662 -62.83364 956.75608
|
|
7690.0000 -66.24021 -62.68190 3.55831 2.46241 -62.30697 1086.19565
|
|
7695.0000 -65.77657 -61.45143 4.32515 2.44177 -62.50182 1022.68502
|
|
7700.0000 -66.25387 -61.98444 4.26944 2.54867 -61.49272 1120.38836
|
|
7705.0000 -66.52216 -62.21060 4.31156 2.49021 -62.04455 1070.86394
|
|
7710.0000 -66.55331 -64.20220 2.35112 2.34792 -63.38769 937.96566
|
|
7715.0000 -67.80670 -64.43424 3.37245 2.26340 -64.18551 852.68455
|
|
7720.0000 -67.62794 -64.64020 2.98774 2.19940 -64.78956 832.64718
|
|
7725.0000 -66.47741 -62.36156 4.11585 2.35167 -63.35227 894.24895
|
|
7730.0000 -65.07640 -61.10575 3.97065 2.50649 -61.89094 1049.90039
|
|
7735.0000 -65.19090 -61.90151 3.28939 2.50838 -61.87312 1083.03405
|
|
7740.0000 -66.20390 -62.85268 3.35121 2.50574 -61.89800 1078.47107
|
|
7745.0000 -66.46018 -62.07591 4.38427 2.48138 -62.12790 1108.11769
|
|
7750.0000 -66.54059 -62.86114 3.67945 2.39414 -62.95142 996.02268
|
|
MELTING PROCESS: loop number 32 T-loop= 1099.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1099.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.37448 2.84923 2.06691
|
|
force_rgl> df(natom) -2.47718 -3.83183 -1.26573
|
|
7755.0000 -65.98766 -62.51665 3.47101 2.42306 -62.67843 1022.12123
|
|
7760.0000 -66.00710 -61.89511 4.11199 2.49114 -62.03583 1061.55502
|
|
7765.0000 -65.59495 -61.33080 4.26414 2.57324 -61.26081 1174.31727
|
|
7770.0000 -66.01729 -61.88665 4.13064 2.51126 -61.84587 1082.57757
|
|
7775.0000 -66.56999 -63.06503 3.50496 2.43454 -62.57006 990.66519
|
|
7780.0000 -67.22711 -63.45352 3.77358 2.35284 -63.34125 970.49491
|
|
7785.0000 -66.96698 -62.93341 4.03358 2.32755 -63.57993 927.32543
|
|
7790.0000 -66.51859 -63.30927 3.20932 2.38910 -62.99894 977.19405
|
|
7795.0000 -66.38890 -63.16675 3.22215 2.38635 -63.02497 964.88358
|
|
7800.0000 -65.62661 -62.18371 3.44291 2.48147 -62.12706 1066.12992
|
|
7805.0000 -66.18135 -61.84986 4.33149 2.48955 -62.05082 1089.00894
|
|
7810.0000 -64.78226 -61.67920 3.10306 2.47294 -62.20759 1018.20362
|
|
7815.0000 -66.05074 -61.41381 4.63694 2.46489 -62.28357 1044.21497
|
|
7820.0000 -66.69121 -62.30630 4.38491 2.57863 -61.20999 1134.76743
|
|
7825.0000 -66.75906 -62.15276 4.60630 2.44624 -62.45961 1043.02416
|
|
7830.0000 -65.82028 -61.12668 4.69360 2.51709 -61.79081 1128.60317
|
|
7835.0000 -65.88902 -62.35576 3.53327 2.56298 -61.35769 1176.02513
|
|
7840.0000 -64.24506 -59.80296 4.44210 2.63364 -60.69068 1220.82834
|
|
7845.0000 -65.30476 -60.66103 4.64373 2.77310 -59.37430 1317.18166
|
|
7850.0000 -65.37415 -60.38248 4.99167 2.64680 -60.56655 1203.88985
|
|
7855.0000 -65.44531 -59.45834 5.98696 2.69077 -60.15150 1242.69639
|
|
7860.0000 -64.41307 -61.35019 3.06288 2.73461 -59.73764 1213.09769
|
|
7865.0000 -66.40956 -62.20058 4.20898 2.51587 -61.80241 1060.11314
|
|
7870.0000 -65.52720 -61.63251 3.89469 2.54547 -61.52295 1119.48628
|
|
7875.0000 -66.41472 -61.62543 4.78930 2.56213 -61.36574 1091.40006
|
|
7880.0000 -66.29829 -62.83049 3.46780 2.41357 -62.76797 1010.51630
|
|
7885.0000 -67.61128 -64.17453 3.43674 2.40629 -62.83667 991.08496
|
|
7890.0000 -67.29467 -64.10370 3.19098 2.26793 -64.14267 880.37809
|
|
7895.0000 -67.05065 -63.05805 3.99260 2.33065 -63.55067 1013.89427
|
|
7900.0000 -67.71127 -64.44235 3.26892 2.34211 -63.44254 970.23964
|
|
7905.0000 -65.94147 -62.42342 3.51804 2.38911 -62.99889 988.19217
|
|
7910.0000 -66.19774 -62.19841 3.99933 2.50217 -61.93169 1058.96848
|
|
7915.0000 -66.05769 -61.31754 4.74015 2.48654 -62.07919 1087.78604
|
|
7920.0000 -66.86000 -62.65245 4.20755 2.50557 -61.89961 1092.88433
|
|
7925.0000 -66.80827 -63.92942 2.87885 2.38839 -63.00570 990.76902
|
|
7930.0000 -65.83847 -63.14429 2.69418 2.36812 -63.19697 960.33815
|
|
7935.0000 -65.47872 -62.82290 2.65582 2.42247 -62.68401 1027.91075
|
|
7940.0000 -65.56775 -62.06555 3.50220 2.44681 -62.45428 986.28899
|
|
7945.0000 -64.40667 -59.58692 4.81974 2.59624 -61.04372 1193.96298
|
|
7950.0000 -64.60216 -59.36530 5.23686 2.74132 -59.67436 1332.54776
|
|
7955.0000 -64.55029 -59.86049 4.68980 2.68783 -60.17921 1271.98032
|
|
7960.0000 -64.38412 -60.31550 4.06862 2.68673 -60.18963 1156.26848
|
|
7965.0000 -66.66980 -61.63721 5.03259 2.65322 -60.50587 1203.57020
|
|
7970.0000 -67.04597 -62.87500 4.17097 2.49061 -62.04084 1078.61955
|
|
7975.0000 -65.75368 -61.31206 4.44162 2.47956 -62.14508 1029.33675
|
|
7980.0000 -63.21670 -58.98641 4.23029 2.70053 -60.05930 1242.03733
|
|
7985.0000 -65.37437 -61.51035 3.86402 2.71760 -59.89826 1246.58480
|
|
7990.0000 -64.67785 -59.52995 5.14790 2.60024 -61.00596 1226.78503
|
|
7995.0000 -64.70346 -60.42297 4.28049 2.81307 -58.99702 1361.44525
|
|
8000.0000 -65.08424 -59.92652 5.15772 2.80942 -59.03147 1300.49680
|
|
MELTING PROCESS: loop number 33 T-loop= 1124.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1124.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.20444 -1.97438 0.55858
|
|
force_rgl> df(natom) 7.82461 1.82889 10.14167
|
|
8005.0000 -64.88929 -59.69655 5.19274 2.74355 -59.65329 1237.20069
|
|
8010.0000 -65.83036 -61.30089 4.52947 2.61953 -60.82396 1136.64603
|
|
8015.0000 -63.87932 -59.00089 4.87842 2.59621 -61.04401 1129.37070
|
|
8020.0000 -65.86234 -59.99043 5.87191 2.76570 -59.44422 1336.00183
|
|
8025.0000 -66.11963 -61.29797 4.82165 2.61407 -60.87549 1198.10063
|
|
8030.0000 -65.01522 -61.60149 3.41373 2.66049 -60.43731 1259.32699
|
|
8035.0000 -65.24469 -61.43014 3.81455 2.60083 -61.00038 1206.24671
|
|
8040.0000 -67.17233 -63.22592 3.94641 2.43359 -62.57905 1007.85576
|
|
8045.0000 -64.54727 -59.50453 5.04274 2.51203 -61.83866 1091.19943
|
|
8050.0000 -64.94404 -62.12573 2.81831 2.66755 -60.37067 1236.73900
|
|
8055.0000 -66.95817 -63.36808 3.59009 2.45120 -62.41281 1038.11612
|
|
8060.0000 -64.79784 -61.63042 3.16743 2.48672 -62.07752 1084.20436
|
|
8065.0000 -65.88342 -62.61652 3.26690 2.53162 -61.65367 1073.25749
|
|
8070.0000 -65.92706 -61.22399 4.70307 2.47167 -62.21955 1032.77230
|
|
8075.0000 -65.56815 -61.09125 4.47690 2.63112 -60.71448 1181.86580
|
|
8080.0000 -65.82076 -62.05213 3.76863 2.57980 -61.19892 1104.44245
|
|
8085.0000 -66.16918 -61.04814 5.12104 2.54879 -61.49162 1116.09745
|
|
8090.0000 -65.87315 -62.01808 3.85507 2.57881 -61.20824 1163.23614
|
|
8095.0000 -65.76528 -62.31933 3.44595 2.52823 -61.68567 1055.20040
|
|
8100.0000 -66.11736 -61.54508 4.57227 2.48291 -62.11348 1025.01508
|
|
8105.0000 -66.15490 -61.35493 4.79997 2.51646 -61.79676 1042.44938
|
|
8110.0000 -65.43995 -60.68622 4.75373 2.55259 -61.45573 1063.45153
|
|
8115.0000 -65.44051 -61.01415 4.42636 2.61702 -60.84760 1149.39488
|
|
8120.0000 -65.84849 -61.94024 3.90825 2.56586 -61.33050 1117.95800
|
|
8125.0000 -66.93664 -63.48002 3.45663 2.50553 -61.89997 1078.07627
|
|
8130.0000 -65.77059 -61.79109 3.97949 2.41946 -62.71236 1002.47740
|
|
8135.0000 -66.09706 -61.52628 4.57078 2.57042 -61.28745 1140.58806
|
|
8140.0000 -65.30299 -60.78569 4.51729 2.56375 -61.35042 1145.81976
|
|
8145.0000 -64.71042 -60.00028 4.71014 2.63044 -60.72098 1181.31943
|
|
8150.0000 -65.52089 -60.76947 4.75143 2.68236 -60.23088 1229.53054
|
|
8155.0000 -66.10857 -61.56506 4.54350 2.59575 -61.04842 1107.35508
|
|
8160.0000 -66.17859 -61.42081 4.75778 2.54018 -61.57292 1057.62193
|
|
8165.0000 -65.52708 -61.53313 3.99394 2.62138 -60.80647 1146.31951
|
|
8170.0000 -64.78514 -61.06604 3.71909 2.56833 -61.30717 1117.13442
|
|
8175.0000 -66.18341 -62.91592 3.26750 2.56984 -61.29293 1137.66007
|
|
8180.0000 -66.46255 -62.36651 4.09604 2.44193 -62.50032 1020.42184
|
|
8185.0000 -67.15418 -63.03361 4.12056 2.44271 -62.49292 1057.62842
|
|
8190.0000 -66.11657 -61.58909 4.52748 2.49771 -61.97381 1065.50620
|
|
8195.0000 -65.71183 -60.06304 5.64880 2.57447 -61.24923 1167.56403
|
|
8200.0000 -64.55605 -60.85889 3.69716 2.71830 -59.89163 1243.36282
|
|
8205.0000 -65.10261 -61.79444 3.30817 2.63441 -60.68343 1173.95255
|
|
8210.0000 -65.86756 -60.72288 5.14468 2.66070 -60.43533 1169.13898
|
|
8215.0000 -64.31412 -60.72543 3.58870 2.61061 -60.90810 1169.84689
|
|
8220.0000 -65.67032 -61.32250 4.34782 2.63906 -60.63956 1061.05014
|
|
8225.0000 -64.47039 -59.29711 5.17328 2.65251 -60.51261 1243.17562
|
|
8230.0000 -64.65768 -59.86257 4.79511 2.77448 -59.36132 1304.95851
|
|
8235.0000 -64.91601 -61.65356 3.26245 2.63513 -60.67665 1207.32164
|
|
8240.0000 -64.84247 -60.65176 4.19071 2.58924 -61.10982 1122.81408
|
|
8245.0000 -64.87093 -61.13192 3.73900 2.59937 -61.01424 1185.27719
|
|
8250.0000 -65.39457 -61.41423 3.98034 2.58203 -61.17788 1137.29872
|
|
MELTING PROCESS: loop number 34 T-loop= 1149.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1149.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.41121 2.69748 4.11803
|
|
force_rgl> df(natom) -1.18617 1.94780 5.04979
|
|
8255.0000 -64.43534 -60.38511 4.05023 2.62784 -60.74546 1144.24109
|
|
8260.0000 -65.24899 -61.30866 3.94033 2.59516 -61.05394 1055.02203
|
|
8265.0000 -65.75374 -60.08540 5.66834 2.67443 -60.30574 1276.13341
|
|
8270.0000 -66.01145 -62.59010 3.42135 2.60458 -60.96501 1214.08063
|
|
8275.0000 -67.33601 -63.07276 4.26325 2.37983 -63.08646 926.15313
|
|
8280.0000 -65.76963 -62.48947 3.28017 2.42330 -62.67620 941.48297
|
|
8285.0000 -66.26738 -62.51291 3.75447 2.40328 -62.86513 990.43530
|
|
8290.0000 -65.90587 -61.71437 4.19149 2.54929 -61.48696 1149.72065
|
|
8295.0000 -65.21057 -61.23265 3.97792 2.47606 -62.17818 1066.04041
|
|
8300.0000 -66.04727 -61.63103 4.41624 2.56524 -61.33639 1133.00463
|
|
8305.0000 -65.25078 -61.04459 4.20620 2.54388 -61.53800 1159.90800
|
|
8310.0000 -64.78266 -60.74979 4.03287 2.58463 -61.15331 1099.70223
|
|
8315.0000 -64.44519 -61.29208 3.15310 2.65905 -60.45090 1177.08532
|
|
8320.0000 -64.12726 -60.03588 4.09138 2.58472 -61.15253 1105.50743
|
|
8325.0000 -65.40057 -61.76405 3.63652 2.60047 -61.00379 1120.32074
|
|
8330.0000 -67.17990 -62.45050 4.72940 2.46428 -62.28930 1082.27453
|
|
8335.0000 -65.72451 -61.36954 4.35497 2.50714 -61.88482 1076.99110
|
|
8340.0000 -66.16303 -61.14098 5.02204 2.59192 -61.08450 1175.58078
|
|
8345.0000 -64.00789 -60.58012 3.42777 2.57909 -61.20568 1167.71161
|
|
8350.0000 -65.90397 -61.13257 4.77140 2.67749 -60.27681 1326.48035
|
|
8355.0000 -63.93313 -60.66156 3.27157 2.63723 -60.65689 1197.01939
|
|
8360.0000 -65.55559 -60.48448 5.07111 2.67617 -60.28925 1187.44766
|
|
8365.0000 -65.59639 -61.57866 4.01773 2.56319 -61.35568 1115.59860
|
|
8370.0000 -66.12971 -62.20980 3.91990 2.50723 -61.88393 1027.31415
|
|
8375.0000 -66.04389 -59.99307 6.05082 2.57452 -61.24879 1176.00901
|
|
8380.0000 -65.37145 -61.41007 3.96138 2.54367 -61.53997 1080.68283
|
|
8385.0000 -65.40788 -60.34238 5.06549 2.62934 -60.73135 1230.52340
|
|
8390.0000 -65.25741 -60.35728 4.90013 2.68487 -60.20714 1279.11060
|
|
8395.0000 -66.77350 -63.60599 3.16750 2.45361 -62.39003 1036.38447
|
|
8400.0000 -65.84618 -62.21256 3.63362 2.39340 -62.95838 997.44696
|
|
8405.0000 -65.13423 -61.66728 3.46695 2.50128 -61.94009 1076.96052
|
|
8410.0000 -66.37891 -62.24947 4.12943 2.53725 -61.60060 1125.72139
|
|
8415.0000 -66.26011 -62.04504 4.21508 2.47794 -62.16040 1088.50057
|
|
8420.0000 -66.60772 -63.08056 3.52716 2.44730 -62.44961 1021.95396
|
|
8425.0000 -65.65754 -62.75124 2.90630 2.47020 -62.23350 1010.09695
|
|
8430.0000 -65.59265 -61.50577 4.08688 2.53029 -61.66622 1094.68903
|
|
8435.0000 -64.48316 -60.56546 3.91770 2.66932 -60.35391 1259.76075
|
|
8440.0000 -65.69528 -60.42359 5.27169 2.68044 -60.24895 1232.28860
|
|
8445.0000 -64.43655 -57.87112 6.56543 2.81399 -58.98839 1383.87282
|
|
8450.0000 -65.28799 -60.06361 5.22438 2.80111 -59.10993 1313.72620
|
|
8455.0000 -64.72336 -60.59440 4.12896 2.66890 -60.35793 1267.52454
|
|
8460.0000 -64.36862 -60.51762 3.85099 2.74444 -59.64490 1274.60870
|
|
8465.0000 -65.49534 -61.61515 3.88019 2.58975 -61.10498 1170.93862
|
|
8470.0000 -65.98858 -62.11010 3.87849 2.52673 -61.69990 1107.01296
|
|
8475.0000 -66.04831 -62.28404 3.76427 2.47466 -62.19135 1045.52948
|
|
8480.0000 -65.57203 -60.74911 4.82292 2.52094 -61.75447 1108.03176
|
|
8485.0000 -64.67987 -60.84256 3.83730 2.62119 -60.80823 1215.08089
|
|
8490.0000 -63.11080 -58.54272 4.56808 2.69802 -60.08304 1196.90133
|
|
8495.0000 -64.66971 -59.64316 5.02655 2.82222 -58.91071 1413.20096
|
|
8500.0000 -64.86727 -60.33879 4.52848 2.71632 -59.91034 1237.29823
|
|
MELTING PROCESS: loop number 35 T-loop= 1174.0000000000000
|
|
main_MD> interactions number 35 at Temperature= 1174.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.68585 -0.06268 -0.56096
|
|
force_rgl> df(natom) -1.13897 -1.61446 0.73834
|
|
8505.0000 -64.51068 -60.20667 4.30401 2.78501 -59.26192 1354.56438
|
|
8510.0000 -65.19466 -60.74809 4.44657 2.65203 -60.51718 1195.71996
|
|
8515.0000 -65.67640 -61.53096 4.14544 2.57638 -61.23118 1156.66618
|
|
8520.0000 -66.25048 -62.35804 3.89244 2.52354 -61.73002 1088.24716
|
|
8525.0000 -65.01983 -60.84269 4.17714 2.50883 -61.86886 1154.92419
|
|
8530.0000 -66.11100 -61.67819 4.43280 2.67943 -60.25847 1290.62368
|
|
8535.0000 -62.59168 -59.41384 3.17784 2.64191 -60.61266 1216.42395
|
|
8540.0000 -64.82929 -59.76986 5.05944 2.68379 -60.21734 1252.03827
|
|
8545.0000 -64.52491 -60.00322 4.52168 2.69145 -60.14510 1248.81748
|
|
8550.0000 -63.45503 -59.02228 4.43275 2.74818 -59.60961 1308.04636
|
|
8555.0000 -63.63923 -59.18079 4.45844 2.81041 -59.02217 1312.19829
|
|
8560.0000 -62.80546 -58.22915 4.57631 2.83090 -58.82877 1327.91268
|
|
8565.0000 -66.17084 -61.92736 4.24348 2.68195 -60.23475 1209.90258
|
|
8570.0000 -66.96638 -62.76597 4.20041 2.45105 -62.41426 1057.69432
|
|
8575.0000 -66.33496 -62.53447 3.80049 2.36255 -63.24958 961.18662
|
|
8580.0000 -66.46102 -61.87270 4.58832 2.49016 -62.04506 1039.87740
|
|
8585.0000 -64.78993 -61.61052 3.17941 2.51521 -61.80862 1077.73469
|
|
8590.0000 -66.55773 -62.25084 4.30688 2.62128 -60.80737 1188.78415
|
|
8595.0000 -66.79632 -61.34618 5.45014 2.54724 -61.50625 1144.87350
|
|
8600.0000 -64.23628 -59.29813 4.93815 2.63843 -60.64555 1223.86734
|
|
8605.0000 -64.80637 -59.54212 5.26425 2.69486 -60.11291 1187.10766
|
|
8610.0000 -64.35793 -59.60491 4.75302 2.70805 -59.98840 1340.57597
|
|
8615.0000 -65.94712 -61.10298 4.84414 2.60928 -60.92067 1109.32005
|
|
8620.0000 -63.93429 -60.06465 3.86963 2.60730 -60.93937 1187.31646
|
|
8625.0000 -65.56526 -60.38056 5.18469 2.67138 -60.33445 1171.39720
|
|
8630.0000 -65.12074 -60.48135 4.63939 2.60275 -60.98230 1200.15736
|
|
8635.0000 -65.86326 -61.36427 4.49899 2.61816 -60.83681 1202.07975
|
|
8640.0000 -65.96494 -60.53909 5.42585 2.53320 -61.63882 1106.55954
|
|
8645.0000 -65.60038 -59.46278 6.13760 2.73663 -59.71862 1318.02659
|
|
8650.0000 -65.16097 -60.45287 4.70810 2.77449 -59.36124 1269.29729
|
|
8655.0000 -64.74430 -60.21849 4.52581 2.61880 -60.83079 1222.13432
|
|
8660.0000 -64.48178 -59.23782 5.24396 2.67688 -60.28258 1210.06522
|
|
8665.0000 -63.55237 -59.00134 4.55103 2.77312 -59.37418 1298.66214
|
|
8670.0000 -65.70323 -60.64855 5.05468 2.78226 -59.28791 1317.99795
|
|
8675.0000 -64.77082 -60.58664 4.18418 2.58451 -61.15445 1155.76379
|
|
8680.0000 -65.09164 -61.25014 3.84151 2.59963 -61.01175 1210.07042
|
|
8685.0000 -65.20600 -60.79766 4.40834 2.55034 -61.47704 1134.83069
|
|
8690.0000 -65.07873 -60.42830 4.65043 2.65649 -60.47501 1229.69711
|
|
8695.0000 -63.80483 -58.44734 5.35749 2.71850 -59.88976 1237.75398
|
|
8700.0000 -63.83794 -60.46988 3.36806 2.78497 -59.26229 1293.63642
|
|
8705.0000 -66.17813 -62.32512 3.85301 2.55885 -61.39669 1160.44204
|
|
8710.0000 -66.07655 -60.96204 5.11450 2.55871 -61.39803 1151.92755
|
|
8715.0000 -63.97455 -58.65214 5.32241 2.73662 -59.71868 1387.42822
|
|
8720.0000 -65.12562 -61.70013 3.42549 2.65916 -60.44986 1198.87401
|
|
8725.0000 -64.68735 -60.53800 4.14935 2.61911 -60.82788 1256.73991
|
|
8730.0000 -65.63404 -61.10908 4.52496 2.59683 -61.03821 1174.82835
|
|
8735.0000 -64.83876 -61.36634 3.47241 2.57985 -61.19844 1179.54937
|
|
8740.0000 -65.32156 -61.65842 3.66314 2.56826 -61.30789 1112.42109
|
|
8745.0000 -65.70710 -61.20079 4.50631 2.56039 -61.38214 1083.35096
|
|
8750.0000 -63.66689 -59.13818 4.52871 2.65625 -60.47733 1228.72099
|
|
MELTING PROCESS: loop number 36 T-loop= 1199.0000000000000
|
|
main_MD> interactions number 36 at Temperature= 1199.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.31431 2.30617 -0.66297
|
|
force_rgl> df(natom) 1.37231 -1.70222 1.93585
|
|
8755.0000 -65.36528 -60.29942 5.06587 2.72221 -59.85470 1289.09376
|
|
8760.0000 -66.38666 -62.12604 4.26062 2.62079 -60.81205 1259.20559
|
|
8765.0000 -66.20438 -62.30214 3.90224 2.49832 -61.96801 1061.48298
|
|
8770.0000 -66.06317 -62.65788 3.40529 2.51038 -61.85415 1075.64559
|
|
8775.0000 -66.05878 -62.01283 4.04596 2.39650 -62.92914 990.03960
|
|
8780.0000 -65.77455 -61.18070 4.59384 2.49176 -62.02995 1124.62341
|
|
8785.0000 -65.92136 -60.85259 5.06877 2.58286 -61.17008 1180.61349
|
|
8790.0000 -66.28966 -62.17873 4.11094 2.60528 -60.95839 1224.20448
|
|
8795.0000 -64.04877 -59.12425 4.92452 2.67155 -60.33290 1243.63639
|
|
8800.0000 -64.28815 -58.03743 6.25072 2.85636 -58.58840 1445.04140
|
|
8805.0000 -64.19406 -60.03119 4.16287 2.80757 -59.04898 1347.82338
|
|
8810.0000 -66.28039 -61.81797 4.46241 2.59459 -61.05933 1162.78985
|
|
8815.0000 -65.14238 -60.88237 4.26000 2.54268 -61.54928 1128.82003
|
|
8820.0000 -64.75261 -60.87871 3.87390 2.63652 -60.66359 1215.50327
|
|
8825.0000 -64.10118 -60.54194 3.55924 2.56107 -61.37573 1155.94216
|
|
8830.0000 -66.37797 -62.13263 4.24533 2.53991 -61.57549 1128.62095
|
|
8835.0000 -65.88366 -62.75821 3.12545 2.50295 -61.92432 1135.28054
|
|
8840.0000 -65.46395 -62.10778 3.35617 2.39646 -62.92948 995.08324
|
|
8845.0000 -64.86501 -60.87562 3.98939 2.57984 -61.19859 1099.88096
|
|
8850.0000 -64.44719 -60.83796 3.60922 2.62609 -60.76201 1217.14963
|
|
8855.0000 -64.14009 -60.33601 3.80408 2.66834 -60.36317 1203.86321
|
|
8860.0000 -64.16601 -60.59023 3.57578 2.67015 -60.34614 1241.59255
|
|
8865.0000 -64.35034 -60.06733 4.28301 2.66263 -60.41708 1209.44543
|
|
8870.0000 -65.61084 -61.12834 4.48250 2.65301 -60.50790 1225.54713
|
|
8875.0000 -64.89135 -59.46095 5.43040 2.62280 -60.79309 1168.23391
|
|
8880.0000 -64.77358 -59.98960 4.78398 2.71419 -59.93040 1249.07865
|
|
8885.0000 -63.42529 -59.54440 3.88090 2.77639 -59.34332 1308.35660
|
|
8890.0000 -65.82255 -60.90147 4.92108 2.59041 -61.09881 1151.19378
|
|
8895.0000 -65.58357 -61.63421 3.94936 2.56616 -61.32769 1129.15473
|
|
8900.0000 -66.55382 -62.42345 4.13037 2.52491 -61.71707 1128.59144
|
|
8905.0000 -65.18665 -61.69222 3.49443 2.52321 -61.73312 1093.14705
|
|
8910.0000 -66.60804 -62.02109 4.58695 2.59472 -61.05809 1214.40625
|
|
8915.0000 -65.13652 -60.66311 4.47341 2.60076 -61.00104 1213.26800
|
|
8920.0000 -65.80262 -61.12592 4.67669 2.61774 -60.84083 1193.94399
|
|
8925.0000 -66.85636 -61.65240 5.20396 2.55589 -61.42457 1164.78447
|
|
8930.0000 -67.05746 -62.95130 4.10616 2.38786 -63.01072 1014.11702
|
|
8935.0000 -66.26856 -62.46219 3.80637 2.47341 -62.20319 1089.63847
|
|
8940.0000 -65.09827 -60.95368 4.14459 2.63037 -60.72160 1169.06310
|
|
8945.0000 -64.88176 -59.58856 5.29320 2.71522 -59.92071 1278.65681
|
|
8950.0000 -65.09762 -60.26898 4.82864 2.73781 -59.70747 1260.51255
|
|
8955.0000 -65.41878 -60.48564 4.93314 2.65819 -60.45900 1222.16868
|
|
8960.0000 -65.82870 -61.11613 4.71257 2.63970 -60.63357 1198.58340
|
|
8965.0000 -65.61510 -60.58301 5.03210 2.62104 -60.80966 1169.42447
|
|
8970.0000 -64.16977 -60.80477 3.36500 2.62843 -60.73988 1180.56513
|
|
8975.0000 -65.09558 -60.44409 4.65149 2.66211 -60.42197 1237.02559
|
|
8980.0000 -66.52277 -61.15824 5.36453 2.55318 -61.45021 1130.80554
|
|
8985.0000 -64.68237 -60.53347 4.14890 2.55562 -61.42719 1082.86213
|
|
8990.0000 -65.85008 -61.73324 4.11684 2.59902 -61.01752 1192.37372
|
|
8995.0000 -64.47244 -59.34735 5.12509 2.64191 -60.61266 1171.22298
|
|
9000.0000 -64.44606 -60.61098 3.83508 2.74289 -59.65948 1334.37551
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 5 [min], 30.5557871 [s].
|
|
main_MD> Deallocating global variables
|