2089 lines
206 KiB
Plaintext
2089 lines
206 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_54.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 = 54 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: 1850
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main_MD> Size of nv and nvoiz: 54 5400
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main_MD> Size of nv and nvoiz: 54 5400
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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 = 54
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 8.8106967543403146E-004 -3.3528069190082652E-002 -1.8315642483108633E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29476175732112647 0.29333726472630817 0.29612432499910812 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7510696936493991E-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) -1.04909 1.60849 -1.17149
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force_rgl> df(natom) 1.20848 1.76772 0.72980
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preparo> THERMALIZATION PROCESS AT 264.91294444219653
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -134.62344137414976 2.2466318497388045 -136.87007322388857 3.7141150338578747E-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 37
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MELTING PROCESS: loop number 1 T-loop= 291.00000000000000
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main_MD> interactions number 1 at Temperature= 291.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.23408 0.76208 0.69353
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force_rgl> df(natom) -0.48695 -0.55040 0.27020
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5.0000 -136.56090 -134.51690 2.04400 1.73606 -134.49757 301.48915
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10.0000 -136.74485 -134.79480 1.95005 1.70967 -134.87456 279.41716
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15.0000 -136.55527 -134.56138 1.99389 1.72671 -134.63110 294.63118
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20.0000 -136.60997 -134.47220 2.13777 1.73346 -134.53480 302.77555
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25.0000 -136.84236 -134.88981 1.95255 1.71507 -134.79742 282.85305
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30.0000 -136.70537 -134.52869 2.17667 1.71844 -134.74934 286.51053
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35.0000 -136.44081 -134.27657 2.16424 1.76237 -134.12166 326.94384
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40.0000 -136.72832 -134.37898 2.34934 1.75506 -134.22610 317.33549
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45.0000 -136.31825 -134.30369 2.01456 1.72936 -134.59326 291.83018
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50.0000 -136.14387 -134.03468 2.10919 1.76762 -134.04671 325.68272
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55.0000 -136.40990 -134.41488 1.99502 1.75779 -134.18712 323.77487
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60.0000 -136.59515 -134.63843 1.95672 1.73378 -134.53016 297.84260
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65.0000 -136.46457 -134.24438 2.22019 1.72675 -134.63054 293.18330
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70.0000 -136.89094 -135.20646 1.68448 1.71215 -134.83920 282.90643
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75.0000 -136.99166 -135.16199 1.82967 1.69933 -135.02229 269.19368
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80.0000 -136.88586 -134.78976 2.09610 1.70451 -134.94839 268.67215
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85.0000 -136.88274 -135.00976 1.87298 1.69910 -135.02569 263.84856
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90.0000 -136.99004 -134.48485 2.50520 1.70942 -134.87818 279.29832
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95.0000 -136.69473 -134.82634 1.86839 1.73310 -134.53989 306.96271
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100.0000 -136.56705 -134.52635 2.04070 1.70580 -134.92993 272.95936
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105.0000 -136.68017 -134.68324 1.99694 1.71727 -134.76598 286.47968
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110.0000 -136.62366 -134.69002 1.93364 1.73403 -134.52665 294.69819
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115.0000 -136.89988 -135.11321 1.78667 1.71434 -134.80790 274.87929
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120.0000 -136.72721 -134.78476 1.94245 1.69533 -135.07944 264.59157
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125.0000 -136.58520 -134.67510 1.91010 1.72430 -134.66559 293.67427
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130.0000 -136.95138 -134.84272 2.10865 1.73064 -134.57502 294.68723
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135.0000 -136.34413 -134.16642 2.17770 1.73027 -134.58030 291.98774
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140.0000 -136.40047 -134.54857 1.85190 1.76768 -134.04591 335.78827
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145.0000 -136.04810 -133.91515 2.13295 1.73746 -134.47759 304.03012
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150.0000 -136.81026 -134.41759 2.39268 1.77326 -133.96606 334.72120
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155.0000 -136.54841 -134.85483 1.69357 1.73079 -134.57282 296.87481
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160.0000 -136.33780 -134.34727 1.99052 1.73636 -134.49329 304.09322
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165.0000 -136.73208 -134.43026 2.30182 1.73937 -134.45026 310.46563
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170.0000 -136.78063 -134.74384 2.03678 1.72986 -134.58610 294.88704
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175.0000 -136.63206 -134.14107 2.49098 1.74507 -134.36894 315.48234
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180.0000 -137.13036 -135.22151 1.90885 1.72706 -134.62615 294.43901
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185.0000 -136.94879 -134.99047 1.95831 1.68299 -135.25571 254.07188
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190.0000 -136.62942 -134.84763 1.78179 1.71815 -134.75339 283.19324
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195.0000 -137.02503 -134.78966 2.23537 1.70669 -134.91713 273.66381
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200.0000 -136.79044 -134.94672 1.84372 1.72370 -134.67415 292.80414
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205.0000 -136.91609 -134.85005 2.06604 1.69978 -135.01590 269.98239
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210.0000 -136.81409 -134.81379 2.00029 1.72519 -134.65288 292.73226
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215.0000 -136.75495 -134.75479 2.00016 1.72195 -134.69916 289.96067
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220.0000 -136.44000 -134.40581 2.03418 1.72932 -134.59391 298.66894
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225.0000 -136.75692 -134.98935 1.76757 1.72182 -134.70109 289.76181
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230.0000 -136.87620 -134.95964 1.91656 1.71710 -134.76849 286.12455
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235.0000 -137.24263 -135.17614 2.06648 1.69848 -135.03448 268.17554
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240.0000 -136.92369 -134.75337 2.17033 1.69597 -135.07030 265.91873
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245.0000 -136.64853 -134.64879 1.99974 1.72257 -134.69032 292.23071
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250.0000 -136.76937 -134.35286 2.41652 1.73265 -134.54635 298.53421
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MELTING PROCESS: loop number 2 T-loop= 316.00000000000000
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main_MD> interactions number 2 at Temperature= 316.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.19561 2.31615 -0.52509
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force_rgl> df(natom) 0.77106 0.62253 -1.13894
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255.0000 -136.68394 -134.60345 2.08049 1.73734 -134.47926 300.87137
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260.0000 -136.49107 -134.75916 1.73191 1.70864 -134.88940 277.27624
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265.0000 -136.30034 -134.09646 2.20388 1.73246 -134.54897 300.17222
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270.0000 -136.24475 -133.97690 2.26785 1.76335 -134.10766 325.12644
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275.0000 -136.45951 -134.10143 2.35808 1.78000 -133.86977 341.65257
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280.0000 -136.19574 -134.00693 2.18881 1.76041 -134.14965 323.78274
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285.0000 -136.76502 -134.52620 2.23882 1.74741 -134.33547 310.96678
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290.0000 -136.49296 -134.19820 2.29475 1.74371 -134.38825 310.60647
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295.0000 -136.63667 -134.22281 2.41386 1.75656 -134.20478 324.81799
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300.0000 -136.76505 -134.38675 2.37829 1.75056 -134.29044 312.18814
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305.0000 -136.55627 -134.20816 2.34811 1.75322 -134.25240 322.08805
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310.0000 -136.23013 -134.34476 1.88537 1.75871 -134.17398 325.23738
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315.0000 -136.63146 -134.33382 2.29764 1.72348 -134.67734 291.67553
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320.0000 -136.31625 -133.74461 2.57164 1.75945 -134.16338 325.93970
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325.0000 -136.42904 -134.27073 2.15831 1.79689 -133.62852 356.87852
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330.0000 -136.71790 -134.51184 2.20606 1.73364 -134.53214 305.70221
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335.0000 -136.63708 -134.38086 2.25622 1.74017 -134.43892 311.74248
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340.0000 -136.22609 -134.15996 2.06613 1.75005 -134.29770 312.51035
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345.0000 -136.37972 -133.71375 2.66597 1.77337 -133.96450 336.38744
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350.0000 -136.52267 -134.19635 2.32632 1.76352 -134.10527 331.46967
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355.0000 -136.72203 -134.57842 2.14362 1.75455 -134.23348 322.45773
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360.0000 -136.83525 -134.38797 2.44727 1.73170 -134.55984 304.03909
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365.0000 -137.02200 -134.72843 2.29358 1.72644 -134.63505 293.69665
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370.0000 -136.57246 -134.26631 2.30615 1.74041 -134.43548 306.81245
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375.0000 -136.57541 -134.82428 1.75114 1.71848 -134.74873 284.24784
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380.0000 -136.67996 -134.82119 1.85877 1.70321 -134.96686 268.49571
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385.0000 -136.46152 -134.07468 2.38684 1.74827 -134.32321 312.25334
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390.0000 -136.54551 -134.43785 2.10766 1.76751 -134.04832 333.68372
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395.0000 -136.20704 -134.35903 1.84802 1.76175 -134.13053 326.40761
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400.0000 -136.66285 -134.61690 2.04595 1.72589 -134.64290 291.54689
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405.0000 -136.35996 -134.11885 2.24111 1.75893 -134.17084 321.73706
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410.0000 -136.61131 -133.93232 2.67900 1.77991 -133.87118 338.39198
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415.0000 -136.00114 -134.21583 1.78531 1.75591 -134.21401 321.72967
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420.0000 -136.26408 -134.28007 1.98401 1.77253 -133.97650 329.99124
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425.0000 -136.74945 -134.67070 2.07875 1.72831 -134.60833 298.28935
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430.0000 -136.62607 -134.27179 2.35428 1.74152 -134.41959 309.08208
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435.0000 -136.84260 -135.02075 1.82184 1.72456 -134.66183 296.16108
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440.0000 -136.41759 -134.22309 2.19450 1.70930 -134.87994 277.23953
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445.0000 -136.66263 -134.46431 2.19832 1.75913 -134.16804 329.07626
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450.0000 -136.96947 -134.86295 2.10652 1.71552 -134.79105 279.57672
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455.0000 -136.36096 -134.23284 2.12811 1.73907 -134.45458 310.43971
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460.0000 -136.64969 -134.24625 2.40344 1.74471 -134.37395 309.51224
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465.0000 -136.80934 -134.75694 2.05239 1.74974 -134.30213 315.90475
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470.0000 -136.25145 -134.25618 1.99526 1.71951 -134.73408 284.58286
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475.0000 -136.21359 -133.57292 2.64067 1.78398 -133.81295 346.56563
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480.0000 -135.96389 -134.10991 1.85398 1.77909 -133.88280 340.86355
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485.0000 -136.52755 -134.40037 2.12718 1.75887 -134.17176 324.03887
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490.0000 -136.68081 -134.35858 2.32223 1.74881 -134.31544 314.48481
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495.0000 -136.79172 -134.33601 2.45571 1.71572 -134.78813 282.26775
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500.0000 -136.93630 -134.70138 2.23493 1.73828 -134.46586 304.64412
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MELTING PROCESS: loop number 3 T-loop= 341.00000000000000
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main_MD> interactions number 3 at Temperature= 341.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.39929 0.61024 -0.68758
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force_rgl> df(natom) -2.62189 1.21166 -2.76204
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505.0000 -136.13290 -134.11352 2.01939 1.74154 -134.41931 310.57514
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510.0000 -135.99243 -134.08121 1.91122 1.77131 -133.99399 344.10226
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515.0000 -136.73178 -134.08389 2.64788 1.76740 -134.04989 329.56944
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520.0000 -136.51280 -134.39193 2.12087 1.74699 -134.34143 314.87469
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525.0000 -136.44936 -134.34013 2.10923 1.74195 -134.41347 312.85119
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530.0000 -136.48804 -134.13119 2.35685 1.74101 -134.42684 306.26918
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535.0000 -136.39158 -134.15319 2.23839 1.76158 -134.13301 327.25832
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|
540.0000 -136.77175 -134.58404 2.18771 1.75139 -134.27851 318.80561
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|
545.0000 -136.21338 -133.83475 2.37864 1.75916 -134.16756 325.28903
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550.0000 -136.17584 -134.02786 2.14798 1.77543 -133.93509 345.12981
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555.0000 -136.58518 -134.28682 2.29837 1.77236 -133.97898 337.62839
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|
560.0000 -136.67688 -134.87856 1.79832 1.75378 -134.24446 318.66062
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565.0000 -135.74815 -133.46940 2.27875 1.75779 -134.18709 323.62120
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|
570.0000 -136.40800 -133.55924 2.84876 1.79474 -133.65927 353.24365
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|
575.0000 -136.36175 -133.52715 2.83460 1.82068 -133.28864 375.32113
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|
580.0000 -135.80656 -133.44456 2.36200 1.80283 -133.54374 361.30929
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|
585.0000 -136.19673 -133.38566 2.81106 1.82053 -133.29084 381.85560
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|
590.0000 -136.04144 -133.63105 2.41039 1.79144 -133.70641 354.88169
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|
595.0000 -135.97184 -133.86130 2.11054 1.79441 -133.66395 360.75356
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|
600.0000 -136.20993 -133.36786 2.84206 1.80639 -133.49277 371.23250
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|
605.0000 -136.24341 -133.53421 2.70920 1.79496 -133.65606 360.30641
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|
610.0000 -136.47277 -133.85676 2.61602 1.79818 -133.61005 362.21902
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|
615.0000 -136.13453 -133.73278 2.40175 1.76751 -134.04829 325.20523
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|
620.0000 -136.07035 -133.70484 2.36551 1.79397 -133.67027 358.83309
|
|
625.0000 -135.83633 -133.34426 2.49207 1.78129 -133.85143 345.83462
|
|
630.0000 -136.30764 -133.82307 2.48457 1.78998 -133.72729 351.73837
|
|
635.0000 -136.38498 -134.16723 2.21775 1.77217 -133.98176 339.57593
|
|
640.0000 -136.31291 -133.84946 2.46345 1.77674 -133.91642 338.94164
|
|
645.0000 -135.85122 -133.73625 2.11496 1.79306 -133.68319 355.81478
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|
650.0000 -136.09831 -133.55317 2.54515 1.81255 -133.40482 372.72208
|
|
655.0000 -136.05678 -133.11380 2.94299 1.80470 -133.51698 364.50756
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|
660.0000 -135.98062 -133.43877 2.54185 1.81173 -133.41651 365.67843
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|
665.0000 -136.14716 -133.94901 2.19815 1.78710 -133.76842 353.10224
|
|
670.0000 -136.10928 -133.94760 2.16168 1.75361 -134.24689 316.44779
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|
675.0000 -136.67155 -133.52968 3.14187 1.78857 -133.74741 349.84139
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|
680.0000 -136.19721 -133.77490 2.42230 1.76995 -134.01348 334.86031
|
|
685.0000 -136.66822 -133.95315 2.71507 1.79112 -133.71093 353.74111
|
|
690.0000 -135.95402 -133.60335 2.35067 1.77905 -133.88337 345.80400
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|
695.0000 -136.52241 -134.05236 2.47005 1.78294 -133.82779 343.15136
|
|
700.0000 -136.60588 -134.04076 2.56512 1.77336 -133.96475 340.32347
|
|
705.0000 -136.35980 -133.95933 2.40047 1.78500 -133.79842 345.90811
|
|
710.0000 -136.09056 -133.89585 2.19471 1.79562 -133.64671 357.87688
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|
715.0000 -136.15970 -133.59086 2.56884 1.79598 -133.64148 357.10193
|
|
720.0000 -136.27555 -133.89572 2.37983 1.78616 -133.78178 348.81419
|
|
725.0000 -135.95219 -133.29953 2.65266 1.79416 -133.66758 358.47386
|
|
730.0000 -135.97038 -133.27012 2.70026 1.82296 -133.25607 378.50743
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|
735.0000 -136.39893 -133.74452 2.65441 1.80473 -133.51655 366.61274
|
|
740.0000 -136.60283 -134.00660 2.59623 1.75467 -134.23168 320.18684
|
|
745.0000 -136.20846 -134.12824 2.08022 1.76001 -134.15537 321.33290
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|
750.0000 -136.47266 -134.07185 2.40080 1.74501 -134.36977 314.30234
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MELTING PROCESS: loop number 4 T-loop= 366.00000000000000
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main_MD> interactions number 4 at Temperature= 366.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.82995 -0.47860 0.83423
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|
force_rgl> df(natom) -0.91962 -0.45384 2.18447
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|
755.0000 -135.91738 -133.51429 2.40309 1.78818 -133.75293 354.98370
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|
760.0000 -136.51596 -133.70131 2.81464 1.79916 -133.59608 362.33794
|
|
765.0000 -136.31243 -133.85904 2.45339 1.80448 -133.52013 379.10515
|
|
770.0000 -135.96962 -133.67721 2.29242 1.77956 -133.87616 349.17487
|
|
775.0000 -136.50324 -133.56826 2.93497 1.79165 -133.70335 362.48312
|
|
780.0000 -135.93952 -133.11143 2.82810 1.81361 -133.38973 384.36856
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|
785.0000 -136.11648 -133.83443 2.28206 1.79762 -133.61806 361.20978
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|
790.0000 -135.77379 -133.47514 2.29865 1.81540 -133.36410 377.14920
|
|
795.0000 -136.11299 -133.24502 2.86797 1.79287 -133.68592 352.17829
|
|
800.0000 -135.42336 -132.82265 2.60071 1.83147 -133.13455 392.53005
|
|
805.0000 -135.94906 -132.91912 3.02995 1.84172 -132.98803 404.76309
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|
810.0000 -135.65434 -133.16000 2.49434 1.85282 -132.82946 405.66438
|
|
815.0000 -136.84908 -133.83221 3.01687 1.78812 -133.75388 345.35987
|
|
820.0000 -136.57081 -134.18530 2.38550 1.77419 -133.95288 336.95772
|
|
825.0000 -136.11318 -133.53806 2.57512 1.79461 -133.66118 356.20416
|
|
830.0000 -135.79101 -133.22315 2.56786 1.81290 -133.39983 375.27272
|
|
835.0000 -136.31479 -133.86210 2.45269 1.78577 -133.78735 344.44356
|
|
840.0000 -135.92004 -133.43231 2.48773 1.79674 -133.63063 356.96207
|
|
845.0000 -136.37031 -134.31684 2.05347 1.78399 -133.81281 344.36546
|
|
850.0000 -136.27542 -133.73828 2.53714 1.77601 -133.92684 344.40722
|
|
855.0000 -135.85837 -133.17560 2.68277 1.81297 -133.39881 377.49531
|
|
860.0000 -135.78360 -133.60838 2.17521 1.82632 -133.20804 387.04423
|
|
865.0000 -135.68999 -132.85639 2.83360 1.80017 -133.58166 367.28580
|
|
870.0000 -135.92752 -133.21016 2.71736 1.83473 -133.08786 395.42643
|
|
875.0000 -136.01536 -133.45872 2.55663 1.80868 -133.46009 367.07822
|
|
880.0000 -136.35883 -133.52340 2.83543 1.80047 -133.57735 364.40216
|
|
885.0000 -136.06210 -133.88857 2.17353 1.78424 -133.80929 344.13514
|
|
890.0000 -136.06760 -133.53333 2.53427 1.78584 -133.78634 344.72194
|
|
895.0000 -136.39667 -133.90836 2.48831 1.80096 -133.57035 366.08202
|
|
900.0000 -136.27196 -133.62908 2.64288 1.80643 -133.49229 367.28476
|
|
905.0000 -135.82434 -133.42725 2.39709 1.78374 -133.81643 347.89132
|
|
910.0000 -136.21176 -133.52947 2.68228 1.80681 -133.48677 372.76787
|
|
915.0000 -135.84789 -133.37697 2.47093 1.79251 -133.69107 362.68639
|
|
920.0000 -135.86025 -132.69038 3.16987 1.81795 -133.32772 376.75690
|
|
925.0000 -136.12519 -133.29562 2.82958 1.83229 -133.12278 388.44987
|
|
930.0000 -135.58200 -132.80505 2.77696 1.85016 -132.86747 405.33444
|
|
935.0000 -135.86854 -132.99760 2.87095 1.85322 -132.82373 410.53312
|
|
940.0000 -136.18859 -133.41119 2.77740 1.81675 -133.34478 377.04097
|
|
945.0000 -136.71977 -134.37851 2.34126 1.78307 -133.82590 348.89305
|
|
950.0000 -136.06126 -133.71554 2.34571 1.78484 -133.80062 354.53982
|
|
955.0000 -135.64346 -133.16881 2.47465 1.83355 -133.10484 392.85661
|
|
960.0000 -136.12540 -133.15562 2.96978 1.82238 -133.26440 386.63270
|
|
965.0000 -135.85901 -133.35079 2.50823 1.79343 -133.67798 359.10279
|
|
970.0000 -136.02714 -133.17617 2.85096 1.82397 -133.24167 390.86035
|
|
975.0000 -136.71706 -134.73474 1.98233 1.77492 -133.94246 340.27714
|
|
980.0000 -135.91237 -133.58950 2.32287 1.78053 -133.86231 346.39035
|
|
985.0000 -136.38659 -133.58646 2.80012 1.78827 -133.75169 350.50788
|
|
990.0000 -136.52256 -134.14488 2.37769 1.77449 -133.94862 336.23292
|
|
995.0000 -135.94933 -133.68373 2.26560 1.78950 -133.73408 352.13283
|
|
1000.0000 -136.11244 -133.78689 2.32555 1.78549 -133.79134 343.99046
|
|
MELTING PROCESS: loop number 5 T-loop= 391.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 391.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.88569 -1.07587 2.95113
|
|
force_rgl> df(natom) -0.41912 1.94669 -0.51959
|
|
1005.0000 -136.34632 -133.56597 2.78035 1.79464 -133.66070 341.56910
|
|
1010.0000 -135.70181 -133.15993 2.54188 1.83121 -133.13827 384.94539
|
|
1015.0000 -135.70351 -132.95243 2.75108 1.83039 -133.14998 391.96221
|
|
1020.0000 -135.95135 -133.04932 2.90203 1.81604 -133.35496 379.64646
|
|
1025.0000 -135.89271 -132.76846 3.12425 1.82435 -133.23616 389.46351
|
|
1030.0000 -135.26485 -132.66031 2.60453 1.84276 -132.97317 409.19936
|
|
1035.0000 -135.95659 -132.70072 3.25587 1.86137 -132.70736 423.63538
|
|
1040.0000 -135.67281 -132.62952 3.04329 1.85698 -132.77000 412.44698
|
|
1045.0000 -136.42260 -133.80078 2.62182 1.82582 -133.21518 389.15815
|
|
1050.0000 -135.91516 -132.75363 3.16153 1.79683 -133.62934 364.73851
|
|
1055.0000 -134.96767 -132.35200 2.61567 1.90167 -132.13154 450.63345
|
|
1060.0000 -135.98354 -132.74886 3.23467 1.85290 -132.82840 394.95158
|
|
1065.0000 -135.92924 -133.17651 2.75273 1.84266 -132.97459 411.13756
|
|
1070.0000 -135.34921 -132.47006 2.87915 1.84832 -132.89381 395.91078
|
|
1075.0000 -135.78851 -132.54879 3.23972 1.86486 -132.65750 408.55797
|
|
1080.0000 -135.40374 -132.44505 2.95869 1.88507 -132.36868 432.83378
|
|
1085.0000 -135.32099 -132.81487 2.50611 1.88116 -132.42455 432.45064
|
|
1090.0000 -136.27789 -133.90607 2.37182 1.82070 -133.28836 370.59186
|
|
1095.0000 -135.98828 -133.54709 2.44119 1.80365 -133.53200 380.33885
|
|
1100.0000 -135.70394 -132.79056 2.91337 1.81544 -133.36356 390.26867
|
|
1105.0000 -136.00098 -133.49494 2.50604 1.83815 -133.03906 408.17281
|
|
1110.0000 -135.85716 -133.93762 1.91954 1.79117 -133.71027 367.40578
|
|
1115.0000 -136.05671 -133.78134 2.27537 1.78794 -133.75641 370.63092
|
|
1120.0000 -136.17431 -133.67463 2.49968 1.78121 -133.85258 353.34802
|
|
1125.0000 -136.57921 -133.89005 2.68916 1.79771 -133.61689 374.16499
|
|
1130.0000 -136.24540 -133.37007 2.87533 1.81269 -133.40278 382.62226
|
|
1135.0000 -135.96285 -133.25612 2.70673 1.82216 -133.26756 397.65389
|
|
1140.0000 -135.60454 -132.97835 2.62619 1.84077 -133.00167 394.82733
|
|
1145.0000 -136.36278 -133.69614 2.66663 1.79671 -133.63104 376.85026
|
|
1150.0000 -136.02699 -133.11894 2.90805 1.82619 -133.20991 404.65176
|
|
1155.0000 -135.80045 -133.33860 2.46185 1.81695 -133.34188 394.41779
|
|
1160.0000 -136.75353 -134.00522 2.74830 1.77538 -133.93582 352.93201
|
|
1165.0000 -136.23614 -133.97713 2.25900 1.77048 -134.00586 352.77451
|
|
1170.0000 -135.98337 -133.49282 2.49055 1.78525 -133.79479 363.64990
|
|
1175.0000 -136.04636 -133.41216 2.63421 1.80684 -133.48642 385.51493
|
|
1180.0000 -135.78409 -133.01735 2.76675 1.81774 -133.33071 393.52105
|
|
1185.0000 -135.65265 -132.17493 3.47772 1.87077 -132.57308 433.90239
|
|
1190.0000 -135.77163 -132.98644 2.78519 1.86663 -132.63221 441.48529
|
|
1195.0000 -136.13114 -133.26577 2.86537 1.82355 -133.24762 388.51180
|
|
1200.0000 -135.53967 -132.64425 2.89542 1.86402 -132.66944 411.36370
|
|
1205.0000 -135.32280 -132.32223 3.00057 1.87350 -132.53403 410.05726
|
|
1210.0000 -135.06139 -132.23990 2.82148 1.86954 -132.59066 405.56168
|
|
1215.0000 -136.04234 -133.33641 2.70592 1.88194 -132.41352 411.06377
|
|
1220.0000 -136.14129 -133.21363 2.92766 1.82403 -133.24081 376.08846
|
|
1225.0000 -136.50299 -133.52938 2.97361 1.77956 -133.87610 353.98826
|
|
1230.0000 -135.69177 -133.12180 2.56997 1.80749 -133.47716 377.82531
|
|
1235.0000 -136.25687 -133.78428 2.47259 1.82210 -133.26841 395.62234
|
|
1240.0000 -136.21615 -133.34004 2.87612 1.81308 -133.39722 388.44146
|
|
1245.0000 -135.60679 -132.74731 2.85948 1.83179 -133.12999 400.93727
|
|
1250.0000 -136.51004 -133.48942 3.02063 1.82016 -133.29606 394.55485
|
|
MELTING PROCESS: loop number 6 T-loop= 416.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 416.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.51831 -1.04294 -1.18212
|
|
force_rgl> df(natom) -0.37132 0.26912 -1.47940
|
|
1255.0000 -135.33548 -132.47257 2.86291 1.84368 -132.96002 420.08178
|
|
1260.0000 -135.40626 -132.34720 3.05906 1.87233 -132.55076 445.44977
|
|
1265.0000 -135.82293 -133.20442 2.61851 1.85313 -132.82501 431.39288
|
|
1270.0000 -136.23043 -132.84221 3.38822 1.82999 -133.15559 401.35550
|
|
1275.0000 -135.75239 -133.20694 2.54545 1.85354 -132.81919 427.34253
|
|
1280.0000 -136.00474 -133.39080 2.61394 1.80540 -133.50698 384.02814
|
|
1285.0000 -135.90032 -132.81204 3.08828 1.82472 -133.23094 397.88583
|
|
1290.0000 -135.66260 -132.70797 2.95463 1.86456 -132.66183 431.93458
|
|
1295.0000 -136.44790 -133.50662 2.94128 1.82978 -133.15867 409.09350
|
|
1300.0000 -135.94616 -133.09094 2.85522 1.84741 -132.90673 421.27536
|
|
1305.0000 -135.91953 -132.61305 3.30649 1.84831 -132.89387 425.87637
|
|
1310.0000 -135.70277 -132.82303 2.87974 1.84830 -132.89413 422.82192
|
|
1315.0000 -135.58781 -132.59535 2.99245 1.87874 -132.45914 438.69758
|
|
1320.0000 -136.45111 -133.41080 3.04031 1.82602 -133.21241 400.35727
|
|
1325.0000 -135.88221 -132.27648 3.60573 1.86749 -132.61991 437.73297
|
|
1330.0000 -135.70862 -132.02401 3.68461 1.90806 -132.04033 475.19491
|
|
1335.0000 -135.76070 -132.48271 3.27799 1.88047 -132.43449 452.52699
|
|
1340.0000 -135.55574 -132.68482 2.87092 1.85964 -132.73204 431.90304
|
|
1345.0000 -135.21637 -132.84224 2.37412 1.85858 -132.74720 426.18126
|
|
1350.0000 -136.03374 -133.41416 2.61958 1.82521 -133.22391 399.99921
|
|
1355.0000 -136.08217 -133.65261 2.42956 1.81696 -133.34177 402.51819
|
|
1360.0000 -136.56241 -133.85085 2.71156 1.78564 -133.78920 359.00397
|
|
1365.0000 -136.14620 -133.44476 2.70144 1.78858 -133.74724 363.01867
|
|
1370.0000 -136.49956 -133.74950 2.75007 1.80140 -133.56409 382.77042
|
|
1375.0000 -136.10841 -133.06909 3.03931 1.83575 -133.07343 410.73776
|
|
1380.0000 -136.02802 -133.07692 2.95111 1.84243 -132.97794 416.76198
|
|
1385.0000 -135.73507 -132.33826 3.39681 1.84603 -132.92651 416.97787
|
|
1390.0000 -136.21183 -133.06279 3.14904 1.89493 -132.22791 460.02412
|
|
1395.0000 -135.23763 -132.46442 2.77321 1.82819 -133.18140 406.79486
|
|
1400.0000 -135.92856 -132.58968 3.33888 1.86456 -132.66180 439.65148
|
|
1405.0000 -136.28635 -133.20016 3.08619 1.85116 -132.85317 425.64785
|
|
1410.0000 -136.06610 -133.28743 2.77866 1.83973 -133.01643 415.27015
|
|
1415.0000 -135.77685 -132.69539 3.08146 1.84902 -132.88380 422.67087
|
|
1420.0000 -136.02876 -133.32238 2.70638 1.83247 -133.12018 406.94223
|
|
1425.0000 -136.17760 -133.59829 2.57931 1.80477 -133.51590 374.05967
|
|
1430.0000 -136.25055 -133.55109 2.69947 1.80830 -133.46560 383.34821
|
|
1435.0000 -135.45472 -133.10028 2.35444 1.83682 -133.05813 411.88153
|
|
1440.0000 -136.00389 -132.76241 3.24148 1.82003 -133.29794 393.14719
|
|
1445.0000 -135.63441 -133.07445 2.55996 1.83257 -133.11878 407.68675
|
|
1450.0000 -136.44008 -133.77820 2.66188 1.81480 -133.37271 389.07398
|
|
1455.0000 -136.66452 -134.29271 2.37182 1.78017 -133.86741 362.53014
|
|
1460.0000 -136.01786 -133.59861 2.41925 1.76753 -134.04800 346.42725
|
|
1465.0000 -136.17393 -133.09479 3.07915 1.81073 -133.43076 386.51692
|
|
1470.0000 -135.43540 -132.55112 2.88428 1.84379 -132.95848 406.78890
|
|
1475.0000 -135.87949 -132.22465 3.65483 1.86188 -132.70005 425.19855
|
|
1480.0000 -135.38310 -131.93730 3.44581 1.89479 -132.22991 456.83288
|
|
1485.0000 -135.83373 -132.49224 3.34149 1.89068 -132.28860 455.12410
|
|
1490.0000 -136.03971 -132.77267 3.26704 1.88940 -132.30690 460.32619
|
|
1495.0000 -135.90048 -133.58210 2.31838 1.85007 -132.86874 425.37661
|
|
1500.0000 -136.13909 -133.12985 3.00924 1.84307 -132.96878 417.38663
|
|
MELTING PROCESS: loop number 7 T-loop= 441.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 441.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.19864 0.57917 -0.35823
|
|
force_rgl> df(natom) -0.31565 0.52319 -2.01727
|
|
1505.0000 -136.69106 -133.53592 3.15514 1.83480 -133.08695 409.69170
|
|
1510.0000 -136.07665 -133.02491 3.05174 1.81576 -133.35898 387.53440
|
|
1515.0000 -135.91331 -132.68535 3.22796 1.85596 -132.78465 433.73825
|
|
1520.0000 -135.88649 -132.87038 3.01611 1.88214 -132.41065 453.47989
|
|
1525.0000 -136.02006 -132.85196 3.16811 1.85888 -132.74288 428.03296
|
|
1530.0000 -135.97402 -133.02700 2.94702 1.84524 -132.93777 420.12412
|
|
1535.0000 -136.02327 -133.34385 2.67942 1.83667 -133.06023 412.86038
|
|
1540.0000 -136.20486 -133.14793 3.05692 1.82306 -133.25465 406.50677
|
|
1545.0000 -136.39158 -133.30362 3.08797 1.83426 -133.09466 415.71924
|
|
1550.0000 -134.91195 -132.45759 2.45436 1.85113 -132.85363 422.61683
|
|
1555.0000 -135.32585 -131.61376 3.71209 1.91849 -131.89121 475.17122
|
|
1560.0000 -135.88886 -132.64128 3.24758 1.93595 -131.64186 498.93377
|
|
1565.0000 -136.15644 -133.50540 2.65104 1.83623 -133.06647 405.29124
|
|
1570.0000 -135.94712 -133.11625 2.83087 1.82535 -133.22192 394.94001
|
|
1575.0000 -136.01795 -132.70813 3.30982 1.83948 -133.02011 407.40601
|
|
1580.0000 -135.97338 -133.13572 2.83766 1.84785 -132.90052 418.60393
|
|
1585.0000 -135.45105 -131.77832 3.67272 1.88779 -132.32989 456.10435
|
|
1590.0000 -135.09487 -131.58431 3.51056 1.95038 -131.43566 484.10325
|
|
1595.0000 -134.58669 -131.48729 3.09941 1.94572 -131.50230 510.32731
|
|
1600.0000 -135.93779 -132.54163 3.39616 1.92632 -131.77939 486.75664
|
|
1605.0000 -135.56682 -132.16169 3.40513 1.86033 -132.72213 428.08535
|
|
1610.0000 -135.68868 -131.76528 3.92340 1.91629 -131.92275 471.41270
|
|
1615.0000 -135.92070 -132.72820 3.19250 1.89177 -132.27300 456.93567
|
|
1620.0000 -134.97163 -131.80084 3.17079 1.89160 -132.27540 456.80542
|
|
1625.0000 -136.18424 -133.22872 2.95552 1.89482 -132.22939 461.77381
|
|
1630.0000 -135.57970 -132.06642 3.51328 1.86836 -132.60742 435.72391
|
|
1635.0000 -134.73073 -131.78296 2.94777 1.89874 -132.17343 448.13122
|
|
1640.0000 -136.31247 -133.04431 3.26815 1.88727 -132.33732 452.60864
|
|
1645.0000 -135.71592 -132.58609 3.12984 1.83338 -133.10715 406.38149
|
|
1650.0000 -135.24021 -131.74836 3.49185 1.90658 -132.06139 469.56768
|
|
1655.0000 -135.56660 -132.00948 3.55713 1.92620 -131.78119 492.47752
|
|
1660.0000 -135.10940 -132.01664 3.09276 1.91109 -131.99704 476.33044
|
|
1665.0000 -135.38346 -132.50410 2.87936 1.90255 -132.11903 458.64348
|
|
1670.0000 -135.53140 -132.37918 3.15221 1.87205 -132.55470 436.39998
|
|
1675.0000 -135.64713 -132.73441 2.91271 1.84983 -132.87224 422.32523
|
|
1680.0000 -135.64200 -132.99201 2.64999 1.84448 -132.94863 419.02095
|
|
1685.0000 -135.75244 -132.78310 2.96934 1.88079 -132.42989 450.76829
|
|
1690.0000 -135.63313 -132.57561 3.05752 1.85851 -132.74812 433.03957
|
|
1695.0000 -136.05210 -132.82441 3.22769 1.87134 -132.56493 438.16443
|
|
1700.0000 -135.97970 -132.91617 3.06353 1.83439 -133.09278 404.40975
|
|
1705.0000 -135.58826 -132.19376 3.39450 1.84273 -132.97369 420.71685
|
|
1710.0000 -135.43951 -132.01385 3.42567 1.88060 -132.43260 456.79795
|
|
1715.0000 -135.87940 -132.58364 3.29576 1.87406 -132.52599 445.04422
|
|
1720.0000 -134.73670 -131.52712 3.20958 1.90094 -132.14199 457.68567
|
|
1725.0000 -135.55315 -132.87237 2.68078 1.89491 -132.22815 456.71577
|
|
1730.0000 -135.83144 -132.64211 3.18932 1.85983 -132.72929 432.94689
|
|
1735.0000 -135.41839 -132.57991 2.83848 1.87418 -132.52430 447.78150
|
|
1740.0000 -135.27624 -131.24217 4.03407 1.88576 -132.35887 462.24543
|
|
1745.0000 -136.19052 -132.78463 3.40589 1.91257 -131.97592 477.60613
|
|
1750.0000 -135.36803 -132.53393 2.83411 1.86427 -132.66586 435.76060
|
|
MELTING PROCESS: loop number 8 T-loop= 466.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 466.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.84687 1.88936 2.49879
|
|
force_rgl> df(natom) -0.23622 -0.87880 1.73370
|
|
1755.0000 -135.51578 -132.21165 3.30413 1.87254 -132.54772 449.49234
|
|
1760.0000 -135.28837 -131.50149 3.78687 1.91762 -131.90378 489.27620
|
|
1765.0000 -136.05802 -133.17162 2.88640 1.86692 -132.62804 444.51418
|
|
1770.0000 -135.71796 -133.01930 2.69866 1.82586 -133.21469 405.46611
|
|
1775.0000 -135.15506 -132.19342 2.96164 1.86453 -132.66217 447.60713
|
|
1780.0000 -135.62573 -132.91198 2.71375 1.86293 -132.68501 434.68596
|
|
1785.0000 -136.27253 -132.92139 3.35115 1.84959 -132.87567 423.06572
|
|
1790.0000 -135.04129 -131.39305 3.64824 1.92817 -131.75304 493.15052
|
|
1795.0000 -134.87180 -131.85512 3.01669 1.93975 -131.58757 506.29060
|
|
1800.0000 -134.91973 -131.31558 3.60414 1.96032 -131.29361 503.19527
|
|
1805.0000 -135.57990 -132.31645 3.26345 1.89245 -132.26335 460.97196
|
|
1810.0000 -135.13248 -132.14379 2.98868 1.89583 -132.21497 456.31226
|
|
1815.0000 -135.43485 -132.37844 3.05641 1.90643 -132.06352 471.26775
|
|
1820.0000 -135.39860 -132.88096 2.51764 1.89229 -132.26553 454.35989
|
|
1825.0000 -135.71917 -132.41158 3.30759 1.87119 -132.56704 440.20626
|
|
1830.0000 -135.64951 -132.72093 2.92858 1.90643 -132.06356 469.99288
|
|
1835.0000 -135.79244 -132.21763 3.57481 1.89262 -132.26091 467.89886
|
|
1840.0000 -136.05540 -132.83702 3.21838 1.86244 -132.69202 434.76836
|
|
1845.0000 -134.93934 -131.78104 3.15830 1.89508 -132.22575 461.43160
|
|
1850.0000 -135.45148 -132.09495 3.35653 1.91148 -131.99141 480.43871
|
|
1855.0000 -135.50613 -131.67135 3.83478 1.89981 -132.15816 466.98240
|
|
1860.0000 -135.06999 -131.56960 3.50039 1.96459 -131.23265 516.49256
|
|
1865.0000 -135.87331 -133.25713 2.61619 1.87935 -132.45050 443.33880
|
|
1870.0000 -136.20433 -133.24293 2.96140 1.83780 -133.04407 407.85372
|
|
1875.0000 -136.17042 -132.88307 3.28736 1.85834 -132.75058 429.63502
|
|
1880.0000 -135.54274 -132.06773 3.47501 1.86651 -132.63392 431.61904
|
|
1885.0000 -134.46172 -131.60334 2.85838 1.92162 -131.84650 487.06456
|
|
1890.0000 -136.10436 -133.01390 3.09046 1.89300 -132.25541 460.08903
|
|
1895.0000 -135.49750 -132.57386 2.92363 1.87673 -132.48791 447.00596
|
|
1900.0000 -135.09391 -131.71335 3.38056 1.89735 -132.19331 457.27310
|
|
1905.0000 -134.95452 -131.88798 3.06654 1.92952 -131.73371 493.87512
|
|
1910.0000 -135.48597 -132.24404 3.24193 1.93351 -131.67673 501.69223
|
|
1915.0000 -135.26917 -132.79487 2.47430 1.88822 -132.32379 457.30903
|
|
1920.0000 -136.09805 -133.08212 3.01593 1.82894 -133.17064 404.16597
|
|
1925.0000 -135.81056 -132.49290 3.31765 1.86827 -132.60869 437.29731
|
|
1930.0000 -135.60993 -132.94590 2.66403 1.82867 -133.17454 397.04555
|
|
1935.0000 -136.03524 -132.76127 3.27397 1.85443 -132.80643 423.58042
|
|
1940.0000 -135.07758 -132.70358 2.37400 1.86619 -132.63854 437.29486
|
|
1945.0000 -135.66495 -132.30122 3.36373 1.86387 -132.67157 436.03207
|
|
1950.0000 -135.64443 -131.96535 3.67907 1.89108 -132.28281 455.47300
|
|
1955.0000 -135.38025 -132.10328 3.27697 1.90655 -132.06179 470.42322
|
|
1960.0000 -135.37547 -132.47866 2.89681 1.89460 -132.23253 459.73960
|
|
1965.0000 -134.95628 -132.40038 2.55590 1.90022 -132.15236 465.54401
|
|
1970.0000 -134.85621 -131.74430 3.11191 1.90395 -132.09901 476.67015
|
|
1975.0000 -134.92340 -132.16281 2.76060 1.88215 -132.41045 447.64463
|
|
1980.0000 -135.19704 -132.26198 2.93505 1.91419 -131.95274 473.74780
|
|
1985.0000 -135.71811 -131.76342 3.95469 1.89362 -132.24664 459.58578
|
|
1990.0000 -135.22046 -132.05406 3.16640 1.91903 -131.88362 491.52831
|
|
1995.0000 -135.58670 -132.46679 3.11990 1.89864 -132.17491 456.43385
|
|
2000.0000 -135.89541 -132.63441 3.26101 1.85455 -132.80477 426.09571
|
|
MELTING PROCESS: loop number 9 T-loop= 491.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 491.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.89273 0.09124 -2.23506
|
|
force_rgl> df(natom) 0.54468 0.66712 -1.44174
|
|
2005.0000 -135.28572 -131.70773 3.57799 1.90500 -132.08400 471.77673
|
|
2010.0000 -135.95855 -132.91374 3.04481 1.88556 -132.36170 452.74819
|
|
2015.0000 -135.62973 -132.79817 2.83156 1.82691 -133.19967 397.27723
|
|
2020.0000 -135.39577 -132.27523 3.12054 1.88039 -132.43561 449.32934
|
|
2025.0000 -135.65467 -131.84805 3.80662 1.87619 -132.49567 451.84446
|
|
2030.0000 -135.01171 -131.15139 3.86032 1.97002 -131.15511 528.61133
|
|
2035.0000 -135.23032 -131.38375 3.84657 1.94651 -131.49097 504.59095
|
|
2040.0000 -135.84933 -133.26368 2.58565 1.87873 -132.45937 452.21589
|
|
2045.0000 -135.35711 -131.65062 3.70649 1.87988 -132.44282 453.05320
|
|
2050.0000 -135.00315 -131.64119 3.36196 1.93404 -131.66909 500.08408
|
|
2055.0000 -135.34046 -131.58691 3.75355 1.91901 -131.88383 488.79962
|
|
2060.0000 -134.52446 -130.73667 3.78779 1.95212 -131.41081 509.71113
|
|
2065.0000 -135.12481 -131.26901 3.85580 1.97073 -131.14500 533.28706
|
|
2070.0000 -135.28215 -132.08624 3.19591 1.96518 -131.22418 521.68538
|
|
2075.0000 -135.71507 -131.82935 3.88572 1.92651 -131.77673 494.17477
|
|
2080.0000 -135.15881 -131.95262 3.20620 1.92629 -131.77991 485.76483
|
|
2085.0000 -135.93948 -132.04685 3.89263 1.93492 -131.65655 498.21224
|
|
2090.0000 -134.63255 -130.87247 3.76007 1.91850 -131.89107 482.95425
|
|
2095.0000 -135.31471 -131.18567 4.12904 1.96656 -131.20450 561.38079
|
|
2100.0000 -135.31420 -132.07463 3.23957 1.93640 -131.63540 536.68512
|
|
2105.0000 -136.53816 -132.84299 3.69517 1.88957 -132.30447 497.14855
|
|
2110.0000 -136.00800 -132.78507 3.22293 1.84948 -132.87715 457.50453
|
|
2115.0000 -136.53202 -133.39237 3.13965 1.84260 -132.97553 454.58358
|
|
2120.0000 -136.35238 -132.34457 4.00780 1.87872 -132.45948 483.22884
|
|
2125.0000 -135.98682 -132.53981 3.44701 1.85357 -132.81873 460.85413
|
|
2130.0000 -136.20607 -133.30573 2.90034 1.82953 -133.16219 443.95645
|
|
2135.0000 -135.43083 -132.35229 3.07855 1.85079 -132.85853 464.14989
|
|
2140.0000 -134.81274 -131.40433 3.40841 1.94567 -131.50296 542.85542
|
|
2145.0000 -135.45736 -131.84452 3.61284 1.92953 -131.73352 535.14515
|
|
2150.0000 -135.37703 -132.69148 2.68555 1.87805 -132.46909 483.85226
|
|
2155.0000 -135.05233 -132.14935 2.90298 1.90447 -132.09157 507.68048
|
|
2160.0000 -135.38581 -132.21689 3.16892 1.87558 -132.50432 480.20270
|
|
2165.0000 -135.39066 -132.00433 3.38633 1.89002 -132.29801 493.56400
|
|
2170.0000 -136.21473 -132.94668 3.26805 1.84210 -132.98267 455.30709
|
|
2175.0000 -136.11840 -133.31911 2.79929 1.86309 -132.68278 473.66001
|
|
2180.0000 -136.20338 -133.25730 2.94609 1.80369 -133.53145 415.56133
|
|
2185.0000 -135.99098 -132.21265 3.77833 1.84883 -132.88648 454.51733
|
|
2190.0000 -135.56831 -131.80144 3.76687 1.90229 -132.12277 507.01576
|
|
2195.0000 -135.46266 -131.87986 3.58279 1.91347 -131.96295 510.28154
|
|
2200.0000 -135.79483 -131.83162 3.96321 1.88948 -132.30578 489.31567
|
|
2205.0000 -136.19698 -132.49669 3.70029 1.90545 -132.07758 505.06201
|
|
2210.0000 -135.39241 -131.19170 4.20071 1.93056 -131.71879 516.21377
|
|
2215.0000 -135.92172 -132.52802 3.39370 1.93262 -131.68942 534.46690
|
|
2220.0000 -134.72582 -131.64910 3.07671 1.88827 -132.32299 497.52830
|
|
2225.0000 -136.39069 -132.75003 3.64066 1.87633 -132.49356 488.75847
|
|
2230.0000 -135.55776 -132.39663 3.16113 1.85174 -132.84494 459.70359
|
|
2235.0000 -135.53372 -131.33210 4.20162 1.92408 -131.81142 520.29769
|
|
2240.0000 -135.45935 -132.00453 3.45483 1.91834 -131.89343 521.39848
|
|
2245.0000 -135.52396 -131.25611 4.26785 1.94540 -131.50677 541.07162
|
|
2250.0000 -136.01851 -131.97973 4.03877 1.94841 -131.46382 544.44204
|
|
MELTING PROCESS: loop number 10 T-loop= 516.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 516.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.27383 -0.54911 -0.74786
|
|
force_rgl> df(natom) 1.87324 2.91274 0.15039
|
|
2255.0000 -135.24976 -131.65099 3.59876 1.90700 -132.05546 513.27497
|
|
2260.0000 -135.66486 -132.08053 3.58434 1.92094 -131.85622 517.63900
|
|
2265.0000 -135.99320 -131.96105 4.03215 1.92329 -131.82278 521.91028
|
|
2270.0000 -135.86600 -132.06482 3.80119 1.92596 -131.78461 528.19087
|
|
2275.0000 -136.22148 -133.11935 3.10213 1.84038 -133.00714 451.93466
|
|
2280.0000 -136.15671 -132.24613 3.91058 1.90312 -132.11091 508.70396
|
|
2285.0000 -136.13899 -132.91730 3.22169 1.84774 -132.90203 458.60048
|
|
2290.0000 -136.02537 -132.40313 3.62223 1.83685 -133.05768 446.00531
|
|
2295.0000 -135.13053 -131.00657 4.12396 1.92008 -131.86858 528.14367
|
|
2300.0000 -135.46092 -131.68876 3.77216 1.94483 -131.51502 544.12641
|
|
2305.0000 -135.55887 -132.47322 3.08565 1.92360 -131.81825 519.49955
|
|
2310.0000 -135.60325 -131.88020 3.72304 1.88082 -132.42951 483.60873
|
|
2315.0000 -134.31591 -131.25232 3.06359 1.97588 -131.07134 562.11626
|
|
2320.0000 -133.97485 -131.41445 2.56040 1.95026 -131.43740 542.88632
|
|
2325.0000 -134.76758 -131.29933 3.46825 1.95862 -131.31794 557.62792
|
|
2330.0000 -135.59840 -131.61827 3.98012 1.95433 -131.37928 550.85995
|
|
2335.0000 -135.18209 -131.35164 3.83045 1.92806 -131.75461 521.21326
|
|
2340.0000 -135.42062 -132.44754 2.97308 1.89513 -132.22506 501.74855
|
|
2345.0000 -135.31407 -131.79475 3.51932 1.90427 -132.09438 512.51831
|
|
2350.0000 -136.11174 -132.16298 3.94876 1.92754 -131.76198 524.96889
|
|
2355.0000 -135.34041 -132.01215 3.32826 1.88112 -132.42511 486.28576
|
|
2360.0000 -135.32541 -131.92032 3.40509 1.91425 -131.95186 511.66177
|
|
2365.0000 -135.51259 -132.64464 2.86795 1.90970 -132.01689 510.79885
|
|
2370.0000 -136.09760 -132.23953 3.85806 1.89896 -132.17026 498.19663
|
|
2375.0000 -135.70088 -133.02060 2.68028 1.89405 -132.24042 500.35601
|
|
2380.0000 -136.10811 -133.04571 3.06240 1.83179 -133.12997 441.41081
|
|
2385.0000 -136.44052 -132.89312 3.54740 1.86369 -132.67417 478.78614
|
|
2390.0000 -135.48414 -132.02820 3.45594 1.90480 -132.08689 512.74598
|
|
2395.0000 -135.72362 -131.57570 4.14792 1.86039 -132.72138 462.18547
|
|
2400.0000 -135.18726 -131.55300 3.63426 1.93599 -131.64127 531.28528
|
|
2405.0000 -135.37464 -131.91633 3.45831 1.93854 -131.60489 543.60283
|
|
2410.0000 -136.20314 -132.78743 3.41571 1.87780 -132.47257 480.89072
|
|
2415.0000 -135.69735 -131.70826 3.98910 1.89768 -132.18859 506.82296
|
|
2420.0000 -135.26447 -132.04842 3.21605 1.91711 -131.91104 513.76605
|
|
2425.0000 -135.61985 -133.15706 2.46279 1.89770 -132.18828 504.89825
|
|
2430.0000 -136.03109 -132.43304 3.59805 1.88750 -132.33401 499.36786
|
|
2435.0000 -135.65946 -131.52739 4.13207 1.88867 -132.31736 492.16158
|
|
2440.0000 -135.39797 -132.15189 3.24608 1.90796 -132.04174 511.71241
|
|
2445.0000 -135.47259 -131.97457 3.49802 1.91219 -131.98133 512.15280
|
|
2450.0000 -135.22121 -131.78321 3.43800 1.92719 -131.76701 526.77559
|
|
2455.0000 -134.73552 -130.55129 4.18423 1.96871 -131.17383 570.83418
|
|
2460.0000 -135.24549 -131.13991 4.10558 1.98424 -130.95198 573.90485
|
|
2465.0000 -134.93329 -131.80111 3.13218 1.98415 -130.95324 579.34109
|
|
2470.0000 -135.64314 -132.14649 3.49664 1.90676 -132.05888 512.34685
|
|
2475.0000 -135.83303 -132.07906 3.75397 1.89744 -132.19198 506.67491
|
|
2480.0000 -135.70953 -131.96218 3.74735 1.91396 -131.95597 523.23709
|
|
2485.0000 -136.48181 -132.92758 3.55423 1.87414 -132.52487 479.16703
|
|
2490.0000 -135.31549 -131.19161 4.12388 1.91650 -131.91974 518.13760
|
|
2495.0000 -134.63866 -130.41994 4.21872 1.96309 -131.25407 562.17329
|
|
2500.0000 -135.18946 -131.44753 3.74193 2.01492 -130.51368 603.05444
|
|
MELTING PROCESS: loop number 11 T-loop= 541.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 541.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.56376 -2.52984 0.07548
|
|
force_rgl> df(natom) 5.77409 -0.53561 3.03136
|
|
2505.0000 -134.84007 -130.72370 4.11637 1.95877 -131.31586 550.33704
|
|
2510.0000 -135.36083 -131.32456 4.03627 1.96285 -131.25759 558.78799
|
|
2515.0000 -135.36441 -132.12023 3.24418 1.93114 -131.71050 522.38327
|
|
2520.0000 -135.79040 -132.11296 3.67744 1.90306 -132.11167 500.85725
|
|
2525.0000 -134.88860 -130.96402 3.92457 1.94990 -131.44251 544.08454
|
|
2530.0000 -135.44715 -131.80047 3.64668 1.96166 -131.27456 559.09877
|
|
2535.0000 -135.61134 -131.11079 4.50055 1.95352 -131.39078 553.87145
|
|
2540.0000 -135.60849 -131.49689 4.11160 1.97254 -131.11903 574.25184
|
|
2545.0000 -135.43497 -131.68750 3.74747 1.94180 -131.55829 538.32925
|
|
2550.0000 -135.04982 -131.23137 3.81845 1.95157 -131.41873 546.98395
|
|
2555.0000 -135.43386 -131.59393 3.83993 1.94634 -131.49334 545.80558
|
|
2560.0000 -135.12246 -131.23773 3.88473 1.92309 -131.82563 520.62750
|
|
2565.0000 -135.21117 -131.10861 4.10256 1.94876 -131.45887 539.88894
|
|
2570.0000 -135.91362 -132.13878 3.77484 1.96153 -131.27646 563.04815
|
|
2575.0000 -136.32720 -131.86785 4.45935 1.88561 -132.36101 496.34712
|
|
2580.0000 -135.49007 -131.53778 3.95230 1.92392 -131.81378 524.86272
|
|
2585.0000 -135.02079 -130.97056 4.05023 1.95523 -131.36633 549.84836
|
|
2590.0000 -135.83253 -131.89865 3.93388 1.95824 -131.32333 550.42865
|
|
2595.0000 -135.84623 -131.66563 4.18060 1.92355 -131.81895 520.70849
|
|
2600.0000 -135.36121 -131.53538 3.82584 1.93034 -131.72193 536.32983
|
|
2605.0000 -135.62686 -131.85713 3.76973 1.92535 -131.79321 530.91791
|
|
2610.0000 -134.77517 -131.42640 3.34877 1.94805 -131.46890 542.94226
|
|
2615.0000 -134.94194 -131.57232 3.36963 1.93869 -131.60267 547.20668
|
|
2620.0000 -135.98310 -132.39041 3.59269 1.92498 -131.79859 525.78290
|
|
2625.0000 -136.22647 -132.52091 3.70556 1.87291 -132.54240 480.17939
|
|
2630.0000 -136.05523 -132.23125 3.82399 1.86430 -132.66546 470.98327
|
|
2635.0000 -134.55167 -130.85269 3.69898 1.95380 -131.38683 542.76578
|
|
2640.0000 -134.93495 -130.81805 4.11689 1.98355 -130.96181 574.03044
|
|
2645.0000 -134.84790 -131.27690 3.57101 1.96826 -131.18029 562.65075
|
|
2650.0000 -135.65858 -131.77615 3.88242 1.93459 -131.66132 536.92839
|
|
2655.0000 -135.37089 -131.11600 4.25488 1.94622 -131.49513 546.03515
|
|
2660.0000 -134.76941 -131.16299 3.60642 1.99705 -130.76893 587.41585
|
|
2665.0000 -135.64015 -131.69815 3.94199 1.97406 -131.09739 564.59670
|
|
2670.0000 -134.67976 -130.64192 4.03784 1.98778 -130.90139 583.88726
|
|
2675.0000 -135.87827 -132.02313 3.85515 1.97662 -131.06081 569.24363
|
|
2680.0000 -135.08106 -131.87514 3.20592 1.90743 -132.04926 515.33854
|
|
2685.0000 -135.44633 -131.97014 3.47620 1.91996 -131.87033 517.49511
|
|
2690.0000 -134.69507 -130.26544 4.42963 1.95889 -131.31405 556.58134
|
|
2695.0000 -135.70313 -131.72085 3.98228 1.97088 -131.14281 570.57361
|
|
2700.0000 -135.32747 -131.23508 4.09238 1.92571 -131.78813 528.18079
|
|
2705.0000 -135.05368 -131.20474 3.84894 1.97813 -131.03928 576.24989
|
|
2710.0000 -134.63589 -131.07720 3.55869 1.99469 -130.80266 585.66545
|
|
2715.0000 -134.90762 -130.28480 4.62282 1.96380 -131.24393 554.60468
|
|
2720.0000 -134.74342 -130.53540 4.20802 2.01765 -130.47462 600.11004
|
|
2725.0000 -135.04809 -130.93864 4.10945 1.98747 -130.90575 571.57918
|
|
2730.0000 -134.61340 -131.18064 3.43276 1.99884 -130.74331 549.11145
|
|
2735.0000 -135.64964 -131.10892 4.54072 1.98969 -130.87408 542.74471
|
|
2740.0000 -134.20251 -130.62309 3.57942 1.98691 -130.91374 533.02976
|
|
2745.0000 -134.47445 -130.64176 3.83269 1.99420 -130.80959 554.08882
|
|
2750.0000 -134.90200 -131.16750 3.73450 1.98353 -130.96206 535.78143
|
|
MELTING PROCESS: loop number 12 T-loop= 566.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 566.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.35784 -0.38697 -0.20284
|
|
force_rgl> df(natom) 0.76193 1.08765 -0.75609
|
|
2755.0000 -134.67985 -131.10670 3.57315 1.99113 -130.85353 551.71565
|
|
2760.0000 -134.81238 -130.13107 4.68131 2.01668 -130.48852 560.06716
|
|
2765.0000 -133.59825 -128.89878 4.69947 2.09847 -129.31998 605.01013
|
|
2770.0000 -132.99717 -128.27942 4.71775 2.10463 -129.23201 594.08914
|
|
2775.0000 -132.00821 -127.10490 4.90331 2.21441 -127.66353 642.94616
|
|
2780.0000 -133.03831 -128.79019 4.24812 2.16262 -128.40346 583.97772
|
|
2785.0000 -132.16570 -128.07540 4.09031 2.16155 -128.41879 590.46223
|
|
2790.0000 -133.51156 -129.38587 4.12569 2.13920 -128.73814 599.43124
|
|
2795.0000 -133.31286 -128.76711 4.54574 2.09928 -129.30846 580.90614
|
|
2800.0000 -132.94902 -128.28724 4.66178 2.15280 -128.54372 615.08625
|
|
2805.0000 -132.96294 -129.37523 3.58771 2.15325 -128.53730 586.26677
|
|
2810.0000 -133.26218 -129.42773 3.83445 2.07723 -129.62344 534.44377
|
|
2815.0000 -132.76163 -128.93296 3.82867 2.09203 -129.41200 545.12967
|
|
2820.0000 -134.06556 -129.54984 4.51572 2.08791 -129.47088 564.06155
|
|
2825.0000 -134.01965 -130.29010 3.72955 2.06622 -129.78068 551.93330
|
|
2830.0000 -133.78563 -129.85866 3.92696 2.06082 -129.85788 523.29173
|
|
2835.0000 -134.19590 -129.86012 4.33578 2.03095 -130.28459 510.55241
|
|
2840.0000 -133.65712 -130.45712 3.20000 2.05898 -129.88418 546.72805
|
|
2845.0000 -133.58029 -129.29120 4.28910 2.03211 -130.26797 530.01182
|
|
2850.0000 -133.19977 -129.05023 4.14954 2.09666 -129.34589 547.81889
|
|
2855.0000 -133.51555 -129.58208 3.93347 2.14027 -128.72275 590.67287
|
|
2860.0000 -133.28780 -129.84132 3.44649 2.10386 -129.24294 566.39436
|
|
2865.0000 -132.98276 -129.20078 3.78199 2.08795 -129.47034 573.56821
|
|
2870.0000 -133.75633 -130.45719 3.29914 2.05848 -129.89135 530.79432
|
|
2875.0000 -133.80858 -130.37186 3.43672 2.03467 -130.23152 517.99953
|
|
2880.0000 -134.27836 -129.83347 4.44489 2.05557 -129.93288 543.99727
|
|
2885.0000 -133.33133 -129.32513 4.00619 2.15873 -128.45911 609.40614
|
|
2890.0000 -133.33130 -129.94492 3.38638 2.09582 -129.35789 553.02772
|
|
2895.0000 -133.56958 -129.53530 4.03427 2.07568 -129.64552 535.21612
|
|
2900.0000 -134.11757 -129.78367 4.33390 2.10708 -129.19700 576.06400
|
|
2905.0000 -132.50049 -128.66749 3.83300 2.10113 -129.28192 547.36182
|
|
2910.0000 -132.44802 -128.22271 4.22531 2.17248 -128.26266 591.02625
|
|
2915.0000 -133.02984 -129.25789 3.77195 2.15323 -128.53759 582.80085
|
|
2920.0000 -132.75479 -129.03247 3.72233 2.10125 -129.28028 551.49314
|
|
2925.0000 -133.80156 -129.07787 4.72369 2.09019 -129.43832 525.46972
|
|
2930.0000 -133.57296 -129.16410 4.40886 2.10471 -129.23080 559.72824
|
|
2935.0000 -132.63474 -128.38492 4.24982 2.15472 -128.51629 628.75202
|
|
2940.0000 -132.82760 -128.21086 4.61674 2.16744 -128.33456 610.57763
|
|
2945.0000 -133.62203 -129.41797 4.20405 2.13401 -128.81217 614.11368
|
|
2950.0000 -133.40218 -129.12416 4.27801 2.11398 -129.09834 589.84227
|
|
2955.0000 -133.51867 -130.22606 3.29262 2.10347 -129.24853 578.86814
|
|
2960.0000 -133.78844 -129.45102 4.33743 2.06465 -129.80320 536.42486
|
|
2965.0000 -133.51660 -129.32765 4.18895 2.10378 -129.24414 569.90237
|
|
2970.0000 -134.33659 -131.13256 3.20402 2.05217 -129.98151 531.57225
|
|
2975.0000 -134.37159 -130.33245 4.03913 2.00481 -130.65802 484.43895
|
|
2980.0000 -134.09360 -129.55766 4.53595 2.07630 -129.63675 557.92040
|
|
2985.0000 -133.47502 -129.99690 3.47811 2.05302 -129.96934 545.27352
|
|
2990.0000 -133.04161 -128.83485 4.20675 2.11325 -129.10877 581.35393
|
|
2995.0000 -133.31146 -129.05503 4.25643 2.14537 -128.64998 638.60932
|
|
3000.0000 -133.28101 -129.45603 3.82499 2.12490 -128.94234 592.28723
|
|
MELTING PROCESS: loop number 13 T-loop= 591.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 591.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.56908 0.16777 -2.62593
|
|
force_rgl> df(natom) 1.06440 0.90141 -1.11427
|
|
3005.0000 -131.86152 -127.38259 4.47893 2.18200 -128.12657 611.54265
|
|
3010.0000 -132.24044 -127.57534 4.66510 2.25479 -127.08675 658.98038
|
|
3015.0000 -133.34496 -128.51950 4.82546 2.17908 -128.16832 608.51518
|
|
3020.0000 -132.44066 -127.59699 4.84368 2.19537 -127.93558 646.05814
|
|
3025.0000 -132.46665 -128.68800 3.77866 2.15414 -128.52469 623.05017
|
|
3030.0000 -132.12463 -128.08080 4.04382 2.15144 -128.56323 612.62671
|
|
3035.0000 -133.67788 -129.23374 4.44413 2.14786 -128.61434 602.40737
|
|
3040.0000 -133.05485 -128.89626 4.15859 2.10165 -129.27448 563.30958
|
|
3045.0000 -133.33469 -128.70853 4.62616 2.13584 -128.78614 582.51746
|
|
3050.0000 -133.33971 -129.55421 3.78549 2.07831 -129.60806 556.15588
|
|
3055.0000 -132.64764 -128.59872 4.04892 2.09149 -129.41971 551.31147
|
|
3060.0000 -132.95069 -128.47771 4.47298 2.14878 -128.60124 591.23246
|
|
3065.0000 -133.74159 -129.43394 4.30765 2.12130 -128.99380 554.11571
|
|
3070.0000 -133.03604 -127.82609 5.20996 2.11872 -129.03072 574.70483
|
|
3075.0000 -132.51037 -128.03976 4.47060 2.19230 -127.97950 658.66932
|
|
3080.0000 -133.67307 -128.25639 5.41667 2.16228 -128.40832 623.40997
|
|
3085.0000 -132.43421 -128.47620 3.95801 2.17190 -128.27091 652.79510
|
|
3090.0000 -132.66976 -128.76935 3.90041 2.13804 -128.75472 579.48479
|
|
3095.0000 -132.57535 -128.51551 4.05984 2.14249 -128.69106 573.07122
|
|
3100.0000 -132.29806 -128.21215 4.08591 2.16517 -128.36705 605.57670
|
|
3105.0000 -132.55700 -128.13166 4.42534 2.20309 -127.82526 647.03894
|
|
3110.0000 -133.14149 -128.63555 4.50595 2.16411 -128.38220 648.59858
|
|
3115.0000 -134.07093 -129.77073 4.30020 2.10937 -129.16424 584.70710
|
|
3120.0000 -133.16904 -129.25906 3.90998 2.09002 -129.44070 542.24991
|
|
3125.0000 -134.02882 -130.70208 3.32674 2.03561 -130.21806 500.72984
|
|
3130.0000 -133.93092 -130.77902 3.15189 2.02647 -130.34862 514.94707
|
|
3135.0000 -133.77722 -130.16185 3.61537 2.05524 -129.93758 534.51797
|
|
3140.0000 -133.67635 -129.59599 4.08037 2.05463 -129.94636 573.39862
|
|
3145.0000 -133.70441 -129.88322 3.82119 2.07844 -129.60620 565.81241
|
|
3150.0000 -133.12057 -129.07092 4.04965 2.10405 -129.24021 567.54737
|
|
3155.0000 -133.10841 -128.50148 4.60693 2.13570 -128.78809 595.74363
|
|
3160.0000 -133.64112 -129.78684 3.85428 2.14405 -128.66884 600.18593
|
|
3165.0000 -133.01402 -128.78528 4.22875 2.11075 -129.14455 569.12903
|
|
3170.0000 -133.48229 -128.91674 4.56555 2.11315 -129.11030 562.32977
|
|
3175.0000 -132.54001 -127.72406 4.81595 2.17810 -128.18236 614.15668
|
|
3180.0000 -132.29249 -128.04355 4.24894 2.18580 -128.07237 613.02633
|
|
3185.0000 -133.17257 -129.29760 3.87497 2.14897 -128.59847 586.62948
|
|
3190.0000 -132.39496 -128.10783 4.28713 2.14454 -128.66179 597.16118
|
|
3195.0000 -133.15479 -129.09804 4.05675 2.15614 -128.49611 624.12615
|
|
3200.0000 -133.75764 -129.73476 4.02288 2.09448 -129.37704 569.05883
|
|
3205.0000 -133.15177 -129.63056 3.52122 2.09424 -129.38046 567.39037
|
|
3210.0000 -133.00562 -128.94204 4.06357 2.12361 -128.96087 609.20405
|
|
3215.0000 -132.82848 -128.88983 3.93865 2.12375 -128.95881 570.69066
|
|
3220.0000 -132.21989 -127.45900 4.76089 2.19148 -127.99119 628.63939
|
|
3225.0000 -133.01491 -128.94869 4.06622 2.16127 -128.42277 600.48334
|
|
3230.0000 -132.79150 -129.42013 3.37137 2.13795 -128.75588 590.03750
|
|
3235.0000 -132.76614 -128.87569 3.89045 2.11560 -129.07527 570.54273
|
|
3240.0000 -132.56420 -128.58361 3.98059 2.13849 -128.74819 603.87406
|
|
3245.0000 -132.39237 -127.71464 4.67773 2.19243 -127.97767 633.28799
|
|
3250.0000 -133.10407 -127.57546 5.52861 2.19608 -127.92553 646.04924
|
|
MELTING PROCESS: loop number 14 T-loop= 616.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 616.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.13244 -0.12660 3.15271
|
|
force_rgl> df(natom) -0.75617 2.13800 -2.28025
|
|
3255.0000 -131.32449 -126.40438 4.92010 2.25573 -127.07322 688.74639
|
|
3260.0000 -132.97084 -128.58027 4.39058 2.20775 -127.75870 671.37966
|
|
3265.0000 -133.49532 -129.38539 4.10994 2.11011 -129.15364 591.57901
|
|
3270.0000 -131.82535 -127.79751 4.02784 2.16304 -128.39748 609.66825
|
|
3275.0000 -132.64482 -128.81045 3.83437 2.16873 -128.31619 606.99246
|
|
3280.0000 -133.20660 -128.58991 4.61669 2.13892 -128.74210 593.08971
|
|
3285.0000 -132.07533 -128.19264 3.88269 2.17542 -128.22066 626.67622
|
|
3290.0000 -133.24251 -128.63871 4.60380 2.17661 -128.20356 608.27123
|
|
3295.0000 -132.50128 -127.92750 4.57378 2.16474 -128.37315 615.90573
|
|
3300.0000 -132.57475 -128.12271 4.45204 2.18302 -128.11206 626.87248
|
|
3305.0000 -132.64399 -128.34286 4.30113 2.16692 -128.34207 595.30499
|
|
3310.0000 -133.68924 -129.10018 4.58906 2.10586 -129.21434 562.25464
|
|
3315.0000 -132.42742 -128.02420 4.40321 2.11152 -129.13355 576.62230
|
|
3320.0000 -132.75778 -128.66032 4.09746 2.16948 -128.30551 628.11041
|
|
3325.0000 -133.48935 -129.55197 3.93738 2.10030 -129.29390 573.12990
|
|
3330.0000 -132.19077 -128.20493 3.98585 2.11328 -129.10835 588.02767
|
|
3335.0000 -132.91559 -129.11148 3.80411 2.15232 -128.55065 614.47667
|
|
3340.0000 -133.17527 -128.82635 4.34892 2.13540 -128.79236 584.23950
|
|
3345.0000 -132.21504 -127.83456 4.38048 2.11319 -129.10975 578.71977
|
|
3350.0000 -132.44015 -128.48090 3.95924 2.18039 -128.14960 612.72483
|
|
3355.0000 -132.72074 -127.69146 5.02928 2.16436 -128.37868 605.92220
|
|
3360.0000 -131.49069 -127.43261 4.05807 2.20831 -127.75075 644.78715
|
|
3365.0000 -132.66150 -128.57737 4.08413 2.19829 -127.89384 643.52538
|
|
3370.0000 -132.29948 -128.17043 4.12905 2.17636 -128.20723 635.76454
|
|
3375.0000 -132.96692 -128.75651 4.21041 2.14976 -128.58726 595.74460
|
|
3380.0000 -133.10569 -128.76287 4.34283 2.14840 -128.60671 621.47346
|
|
3385.0000 -132.19413 -127.57243 4.62170 2.19918 -127.88124 657.53641
|
|
3390.0000 -133.35629 -128.15442 5.20186 2.18689 -128.05679 634.83422
|
|
3395.0000 -132.76371 -128.00298 4.76074 2.19820 -127.89511 640.23605
|
|
3400.0000 -133.23322 -129.15084 4.08238 2.16460 -128.37525 612.00076
|
|
3405.0000 -132.65940 -128.01870 4.64070 2.17440 -128.23524 623.55591
|
|
3410.0000 -134.06239 -129.51944 4.54295 2.13145 -128.84881 601.22708
|
|
3415.0000 -134.60514 -129.87637 4.72876 2.06202 -129.84070 547.58961
|
|
3420.0000 -133.27107 -129.36142 3.90965 2.10443 -129.23483 586.26773
|
|
3425.0000 -133.11672 -128.36519 4.75153 2.13470 -128.80240 597.00580
|
|
3430.0000 -133.34814 -129.42504 3.92310 2.15045 -128.57743 606.52647
|
|
3435.0000 -133.36083 -129.13103 4.22980 2.10225 -129.26594 578.63779
|
|
3440.0000 -132.58631 -127.97622 4.61009 2.16470 -128.37372 634.26381
|
|
3445.0000 -131.76675 -127.39154 4.37520 2.17679 -128.20103 596.05316
|
|
3450.0000 -132.68934 -128.66060 4.02874 2.19380 -127.95803 623.42482
|
|
3455.0000 -133.34335 -128.88115 4.46219 2.16183 -128.41481 606.69187
|
|
3460.0000 -132.37934 -129.10360 3.27574 2.12475 -128.94455 579.71169
|
|
3465.0000 -133.01114 -128.43957 4.57158 2.14592 -128.64206 610.16788
|
|
3470.0000 -131.88795 -128.04447 3.84348 2.15200 -128.55518 606.73188
|
|
3475.0000 -133.15419 -129.13581 4.01838 2.14609 -128.63962 606.31305
|
|
3480.0000 -132.64786 -128.18393 4.46394 2.15414 -128.52468 614.48149
|
|
3485.0000 -134.03791 -130.17231 3.86560 2.10366 -129.24582 567.17069
|
|
3490.0000 -133.34556 -129.17418 4.17138 2.06013 -129.86766 545.47900
|
|
3495.0000 -132.53170 -128.73492 3.79679 2.13589 -128.78541 613.80297
|
|
3500.0000 -132.93447 -129.05582 3.87865 2.11150 -129.13389 573.32104
|
|
MELTING PROCESS: loop number 15 T-loop= 641.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 641.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.05965 0.46344 0.52939
|
|
force_rgl> df(natom) 0.08083 -2.64918 0.35823
|
|
3505.0000 -131.88743 -128.48458 3.40285 2.11376 -129.10150 555.27274
|
|
3510.0000 -132.82913 -128.43755 4.39158 2.13230 -128.83668 578.23899
|
|
3515.0000 -132.67716 -128.05558 4.62158 2.17679 -128.20102 635.42648
|
|
3520.0000 -132.66557 -128.84972 3.81585 2.14591 -128.64221 628.32925
|
|
3525.0000 -132.82464 -128.81607 4.00857 2.15573 -128.50189 615.31345
|
|
3530.0000 -131.74403 -126.86870 4.87533 2.19822 -127.89494 650.48536
|
|
3535.0000 -131.89013 -126.95055 4.93958 2.22945 -127.44870 655.60772
|
|
3540.0000 -131.79807 -127.51401 4.28406 2.22699 -127.48391 667.40261
|
|
3545.0000 -131.36669 -126.41097 4.95571 2.25787 -127.04273 681.40484
|
|
3550.0000 -131.81156 -126.96912 4.84244 2.25732 -127.05055 677.94408
|
|
3555.0000 -132.85478 -128.29406 4.56072 2.22311 -127.53932 656.28343
|
|
3560.0000 -132.87763 -128.17743 4.70020 2.18809 -128.03961 613.57442
|
|
3565.0000 -132.97012 -128.58512 4.38500 2.17478 -128.22979 606.09187
|
|
3570.0000 -131.54625 -127.54887 3.99737 2.19613 -127.92479 615.57611
|
|
3575.0000 -132.18131 -125.99107 6.19025 2.25830 -127.03659 679.92642
|
|
3580.0000 -131.60082 -126.47688 5.12394 2.29992 -126.44191 718.56017
|
|
3585.0000 -131.72914 -126.47638 5.25276 2.28695 -126.62718 692.33060
|
|
3590.0000 -132.29554 -128.16100 4.13454 2.22978 -127.44398 647.75746
|
|
3595.0000 -132.94671 -127.69041 5.25630 2.23012 -127.43920 674.86844
|
|
3600.0000 -132.44342 -127.93082 4.51259 2.19384 -127.95742 676.16171
|
|
3605.0000 -131.70684 -127.09817 4.60867 2.26018 -127.00976 696.46946
|
|
3610.0000 -132.41721 -127.75919 4.65802 2.20444 -127.80599 647.10537
|
|
3615.0000 -132.81558 -127.50379 5.31179 2.23566 -127.36002 649.79637
|
|
3620.0000 -133.22003 -128.24681 4.97322 2.22217 -127.55272 685.77581
|
|
3625.0000 -132.91552 -129.16932 3.74620 2.15680 -128.48664 613.48103
|
|
3630.0000 -133.12707 -128.86622 4.26085 2.10276 -129.25868 565.44427
|
|
3635.0000 -132.06651 -127.31245 4.75406 2.20403 -127.81191 639.65891
|
|
3640.0000 -131.45741 -126.92414 4.53327 2.21495 -127.65587 667.96811
|
|
3645.0000 -132.65186 -128.07188 4.57998 2.21401 -127.66925 666.89756
|
|
3650.0000 -132.06648 -127.69065 4.37582 2.20234 -127.83601 669.63927
|
|
3655.0000 -132.67377 -128.24835 4.42541 2.18103 -128.14049 631.31136
|
|
3660.0000 -132.66717 -128.76389 3.90328 2.18185 -128.12878 634.54777
|
|
3665.0000 -132.53320 -128.36624 4.16696 2.16681 -128.34361 618.15084
|
|
3670.0000 -133.85350 -129.22278 4.63072 2.11553 -129.07629 575.88534
|
|
3675.0000 -132.75314 -128.04886 4.70428 2.16336 -128.39292 604.56119
|
|
3680.0000 -131.89258 -127.95088 3.94170 2.19116 -127.99572 621.29826
|
|
3685.0000 -133.66606 -129.20974 4.45633 2.15357 -128.53272 600.75570
|
|
3690.0000 -132.86437 -127.82194 5.04243 2.14497 -128.65565 604.84261
|
|
3695.0000 -131.36833 -127.75278 3.61556 2.17293 -128.25618 635.66962
|
|
3700.0000 -132.74695 -128.69456 4.05239 2.16577 -128.35846 616.47784
|
|
3705.0000 -133.15500 -129.09442 4.06058 2.15359 -128.53249 597.47271
|
|
3710.0000 -131.75315 -127.57842 4.17473 2.16159 -128.41822 603.51415
|
|
3715.0000 -131.93129 -127.04452 4.88677 2.26761 -126.90359 693.90753
|
|
3720.0000 -133.01963 -129.05326 3.96638 2.22153 -127.56189 642.42301
|
|
3725.0000 -133.03289 -129.00642 4.02646 2.13041 -128.86372 574.03841
|
|
3730.0000 -132.64838 -128.80050 3.84788 2.13051 -128.86228 570.16169
|
|
3735.0000 -132.27426 -128.09995 4.17431 2.16590 -128.35669 586.60894
|
|
3740.0000 -133.62725 -128.21780 5.40945 2.19572 -127.93060 640.80523
|
|
3745.0000 -132.90047 -128.76447 4.13600 2.17892 -128.17066 657.54625
|
|
3750.0000 -132.13029 -127.69207 4.43822 2.16958 -128.30405 618.39141
|
|
MELTING PROCESS: loop number 16 T-loop= 666.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 666.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.43013 -2.48000 -1.22651
|
|
force_rgl> df(natom) 3.06965 2.56187 -0.19678
|
|
3755.0000 -131.79597 -126.97273 4.82324 2.21068 -127.71682 648.11985
|
|
3760.0000 -131.92077 -127.55803 4.36274 2.21619 -127.63821 651.65805
|
|
3765.0000 -132.55481 -128.08621 4.46860 2.17745 -128.19167 617.28891
|
|
3770.0000 -132.32161 -128.13325 4.18837 2.15830 -128.46524 620.30428
|
|
3775.0000 -132.44088 -127.62259 4.81829 2.21296 -127.68428 646.74579
|
|
3780.0000 -132.84890 -128.96295 3.88594 2.15808 -128.46831 608.07338
|
|
3785.0000 -132.29587 -128.44599 3.84987 2.14708 -128.62547 617.90749
|
|
3790.0000 -132.66097 -127.75949 4.90148 2.19048 -128.00549 631.72043
|
|
3795.0000 -131.31443 -127.08036 4.23407 2.25558 -127.07540 664.77741
|
|
3800.0000 -132.13270 -127.12389 5.00881 2.25820 -127.03796 690.76404
|
|
3805.0000 -131.55818 -127.49245 4.06573 2.22925 -127.45164 661.92215
|
|
3810.0000 -131.92895 -127.51259 4.41635 2.27768 -126.75971 701.28602
|
|
3815.0000 -132.51503 -128.12271 4.39232 2.25203 -127.12614 667.20207
|
|
3820.0000 -132.47515 -128.18291 4.29225 2.16667 -128.34558 624.56494
|
|
3825.0000 -133.09684 -128.39206 4.70478 2.17861 -128.17511 624.23849
|
|
3830.0000 -132.84513 -128.35006 4.49507 2.15527 -128.50845 624.47696
|
|
3835.0000 -132.54447 -128.95289 3.59158 2.08223 -129.55198 554.94153
|
|
3840.0000 -133.31893 -128.15586 5.16307 2.15042 -128.57782 601.28324
|
|
3845.0000 -132.76504 -127.81541 4.94963 2.22991 -127.44217 646.86675
|
|
3850.0000 -132.62285 -128.07086 4.55199 2.18286 -128.11438 633.96125
|
|
3855.0000 -132.89664 -127.74788 5.14877 2.20730 -127.76520 650.31986
|
|
3860.0000 -132.10809 -128.31827 3.78982 2.18168 -128.13122 645.37189
|
|
3865.0000 -132.39523 -128.46451 3.93071 2.16230 -128.40805 626.19018
|
|
3870.0000 -131.74690 -126.72847 5.01843 2.23439 -127.37815 675.71947
|
|
3875.0000 -131.44823 -126.94146 4.50677 2.26436 -126.94995 698.88130
|
|
3880.0000 -132.46957 -128.11299 4.35658 2.23285 -127.40017 664.99291
|
|
3885.0000 -132.02009 -127.83216 4.18794 2.16291 -128.39936 583.13185
|
|
3890.0000 -132.17830 -127.57064 4.60767 2.20896 -127.74141 627.45491
|
|
3895.0000 -132.28132 -127.88835 4.39297 2.22214 -127.55309 650.33630
|
|
3900.0000 -132.96280 -128.77101 4.19178 2.19027 -128.00841 643.09408
|
|
3905.0000 -132.07611 -127.52055 4.55556 2.19271 -127.97357 656.29031
|
|
3910.0000 -132.11248 -127.85722 4.25526 2.20540 -127.79226 659.63058
|
|
3915.0000 -132.07108 -127.99571 4.07537 2.19266 -127.97436 619.22361
|
|
3920.0000 -132.25795 -127.69861 4.55934 2.25298 -127.11250 677.42415
|
|
3925.0000 -132.23669 -128.18607 4.05062 2.18429 -128.09397 614.47722
|
|
3930.0000 -130.24502 -125.74734 4.49767 2.25891 -127.02789 664.67425
|
|
3935.0000 -131.56924 -126.74770 4.82154 2.31034 -126.29312 702.00819
|
|
3940.0000 -132.20311 -127.78387 4.41923 2.26438 -126.94975 692.22334
|
|
3945.0000 -132.04908 -127.39524 4.65384 2.25108 -127.13965 685.17630
|
|
3950.0000 -132.25003 -127.75339 4.49663 2.25642 -127.06337 672.76205
|
|
3955.0000 -132.84159 -127.94723 4.89435 2.21011 -127.72501 647.02833
|
|
3960.0000 -133.23911 -128.68228 4.55683 2.15189 -128.55679 611.74124
|
|
3965.0000 -131.38017 -127.33163 4.04853 2.17911 -128.16792 643.32672
|
|
3970.0000 -132.25078 -127.71991 4.53087 2.22446 -127.52002 653.84760
|
|
3975.0000 -132.53990 -127.48007 5.05983 2.24071 -127.28788 660.39013
|
|
3980.0000 -132.12324 -127.46696 4.65628 2.21701 -127.62647 674.22323
|
|
3985.0000 -132.66234 -127.90756 4.75478 2.23505 -127.36873 694.56599
|
|
3990.0000 -132.61009 -128.83678 3.77331 2.17791 -128.18498 633.58739
|
|
3995.0000 -132.43953 -127.78706 4.65247 2.18097 -128.14139 625.99737
|
|
4000.0000 -131.94913 -126.97180 4.97733 2.24763 -127.18899 648.95258
|
|
MELTING PROCESS: loop number 17 T-loop= 691.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 691.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.73313 -0.51103 -0.52274
|
|
force_rgl> df(natom) 0.72658 -3.51314 2.17819
|
|
4005.0000 -131.33889 -125.62709 5.71179 2.29964 -126.44600 719.04660
|
|
4010.0000 -132.14212 -127.02531 5.11681 2.31790 -126.18502 723.15396
|
|
4015.0000 -131.29680 -127.15867 4.13812 2.25157 -127.13276 678.59308
|
|
4020.0000 -131.70372 -126.66741 5.03632 2.28118 -126.70964 693.04593
|
|
4025.0000 -131.70527 -126.42850 5.27677 2.30203 -126.41173 730.39796
|
|
4030.0000 -132.26768 -126.75591 5.51176 2.26201 -126.98361 698.31747
|
|
4035.0000 -131.91284 -127.28888 4.62396 2.29335 -126.53574 725.89853
|
|
4040.0000 -132.12589 -127.68348 4.44241 2.18951 -128.01938 629.58622
|
|
4045.0000 -132.77089 -127.53813 5.23276 2.19066 -128.00288 641.85994
|
|
4050.0000 -131.67843 -127.03486 4.64357 2.22135 -127.56439 644.93772
|
|
4055.0000 -130.42242 -125.16415 5.25827 2.30599 -126.35515 711.95218
|
|
4060.0000 -131.57424 -127.37747 4.19677 2.30487 -126.37126 692.23254
|
|
4065.0000 -131.43107 -126.81776 4.61331 2.22562 -127.50350 646.35530
|
|
4070.0000 -132.67641 -127.44486 5.23155 2.24083 -127.28618 666.01518
|
|
4075.0000 -132.08678 -127.63608 4.45070 2.19952 -127.87634 659.84164
|
|
4080.0000 -131.87743 -127.30626 4.57117 2.22252 -127.54777 669.71599
|
|
4085.0000 -133.38999 -128.08500 5.30499 2.19917 -127.88130 631.73914
|
|
4090.0000 -131.39609 -126.97535 4.42073 2.23592 -127.35623 662.36894
|
|
4095.0000 -131.61876 -126.80360 4.81515 2.22608 -127.49683 662.78010
|
|
4100.0000 -131.42618 -126.60396 4.82222 2.21835 -127.60730 657.47107
|
|
4105.0000 -131.85316 -126.93259 4.92057 2.25503 -127.08320 669.52526
|
|
4110.0000 -132.60105 -127.51297 5.08808 2.26492 -126.94200 662.94398
|
|
4115.0000 -132.08717 -127.18801 4.89916 2.23395 -127.38450 666.31333
|
|
4120.0000 -132.45678 -128.02833 4.42846 2.22128 -127.56544 629.99537
|
|
4125.0000 -132.63791 -128.24453 4.39338 2.21067 -127.71699 660.67250
|
|
4130.0000 -132.44762 -128.06246 4.38516 2.15574 -128.50183 618.52892
|
|
4135.0000 -131.89229 -127.41263 4.47966 2.21060 -127.71797 645.12116
|
|
4140.0000 -132.20358 -127.07902 5.12455 2.22933 -127.45041 657.09023
|
|
4145.0000 -131.03984 -125.95479 5.08505 2.30446 -126.37708 718.12841
|
|
4150.0000 -131.59534 -127.40424 4.19110 2.28384 -126.67173 684.37665
|
|
4155.0000 -131.33451 -126.88763 4.44688 2.29119 -126.56670 689.17442
|
|
4160.0000 -131.01905 -126.51175 4.50730 2.28556 -126.64708 708.76357
|
|
4165.0000 -131.56554 -125.85935 5.70619 2.34175 -125.84427 750.49129
|
|
4170.0000 -130.59687 -125.37531 5.22156 2.35603 -125.64031 774.49790
|
|
4175.0000 -130.66945 -125.46741 5.20204 2.36724 -125.48012 736.30130
|
|
4180.0000 -131.92135 -126.53335 5.38800 2.34044 -125.86298 754.55155
|
|
4185.0000 -130.13746 -125.11369 5.02377 2.31535 -126.22146 727.31173
|
|
4190.0000 -130.54852 -125.85693 4.69159 2.37434 -125.37871 734.27284
|
|
4195.0000 -131.42384 -126.94031 4.48353 2.29520 -126.50941 712.03861
|
|
4200.0000 -131.90584 -126.40926 5.49658 2.29544 -126.50588 708.77320
|
|
4205.0000 -131.28684 -125.84999 5.43685 2.30802 -126.32629 713.44453
|
|
4210.0000 -131.79944 -126.03843 5.76100 2.35979 -125.58654 770.09861
|
|
4215.0000 -131.10356 -126.51242 4.59114 2.34246 -125.83412 733.12314
|
|
4220.0000 -132.39205 -129.09650 3.29554 2.19630 -127.92237 619.36156
|
|
4225.0000 -131.12449 -126.07383 5.05066 2.18772 -128.04487 632.82888
|
|
4230.0000 -131.98456 -127.26102 4.72354 2.27825 -126.75159 681.49242
|
|
4235.0000 -130.50853 -126.10329 4.40524 2.24660 -127.20368 679.09790
|
|
4240.0000 -131.98853 -127.06433 4.92420 2.24196 -127.27000 628.42288
|
|
4245.0000 -131.08511 -127.06697 4.01814 2.21056 -127.71863 643.41096
|
|
4250.0000 -130.86048 -126.08715 4.77333 2.26491 -126.94213 671.25833
|
|
MELTING PROCESS: loop number 18 T-loop= 716.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 716.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.43028 1.71492 -2.32615
|
|
force_rgl> df(natom) 1.90072 2.25148 -0.01446
|
|
4255.0000 -131.70424 -125.55754 6.14670 2.33373 -125.95889 759.78119
|
|
4260.0000 -130.21169 -125.56703 4.64466 2.39839 -125.03519 764.55723
|
|
4265.0000 -131.46077 -126.42007 5.04070 2.38524 -125.22305 787.27286
|
|
4270.0000 -131.22586 -126.05957 5.16629 2.30807 -126.32554 734.59930
|
|
4275.0000 -130.51562 -126.18023 4.33539 2.33457 -125.94694 768.05212
|
|
4280.0000 -131.11593 -126.21207 4.90385 2.29660 -126.48933 697.29728
|
|
4285.0000 -130.23170 -125.37213 4.85957 2.37859 -125.31806 777.85945
|
|
4290.0000 -131.60146 -126.17040 5.43106 2.36309 -125.53950 741.84127
|
|
4295.0000 -130.83666 -125.41687 5.41979 2.40768 -124.90236 814.32681
|
|
4300.0000 -130.73214 -125.76156 4.97057 2.41267 -124.83115 793.38906
|
|
4305.0000 -131.10891 -125.98561 5.12329 2.31470 -126.23083 736.89838
|
|
4310.0000 -130.98088 -126.07017 4.91071 2.38596 -125.21270 787.00981
|
|
4315.0000 -131.84533 -126.73427 5.11107 2.31275 -126.25863 706.53717
|
|
4320.0000 -132.29816 -127.23665 5.06151 2.26229 -126.97956 679.80626
|
|
4325.0000 -133.05721 -128.50853 4.54868 2.18365 -128.10298 629.44080
|
|
4330.0000 -132.82906 -128.03065 4.79841 2.18564 -128.07468 632.42687
|
|
4335.0000 -130.95802 -127.02674 3.93128 2.22825 -127.46589 659.75807
|
|
4340.0000 -130.95717 -125.94046 5.01672 2.30247 -126.40548 669.62402
|
|
4345.0000 -130.19364 -125.67066 4.52299 2.34903 -125.74034 744.15593
|
|
4350.0000 -129.66750 -125.29631 4.37120 2.36132 -125.56481 742.02504
|
|
4355.0000 -130.25634 -125.23674 5.01961 2.40510 -124.93934 796.49597
|
|
4360.0000 -131.05882 -126.07947 4.97935 2.37880 -125.31500 753.78581
|
|
4365.0000 -132.09163 -126.77942 5.31221 2.28554 -126.64741 684.32029
|
|
4370.0000 -131.14334 -125.97232 5.17102 2.31585 -126.21442 710.31717
|
|
4375.0000 -131.07649 -125.78473 5.29175 2.33000 -126.01221 743.67350
|
|
4380.0000 -131.31480 -126.66920 4.64560 2.27488 -126.79965 701.57435
|
|
4385.0000 -132.22089 -127.47569 4.74520 2.24009 -127.29668 665.07445
|
|
4390.0000 -131.27050 -126.65268 4.61781 2.28788 -126.61397 734.96241
|
|
4395.0000 -131.30601 -126.54761 4.75840 2.27036 -126.86425 703.91253
|
|
4400.0000 -131.88482 -127.31026 4.57456 2.31721 -126.19495 716.29076
|
|
4405.0000 -130.51185 -125.05751 5.45434 2.34315 -125.82432 760.66636
|
|
4410.0000 -131.98143 -125.77097 6.21045 2.38742 -125.19182 760.97674
|
|
4415.0000 -130.85927 -126.19219 4.66708 2.38158 -125.27529 771.76816
|
|
4420.0000 -129.83851 -124.83613 5.00239 2.39603 -125.06883 781.61050
|
|
4425.0000 -130.08179 -125.80220 4.27959 2.34471 -125.80203 755.44788
|
|
4430.0000 -130.08917 -124.41092 5.67825 2.37064 -125.43157 776.04712
|
|
4435.0000 -130.62967 -125.42919 5.20047 2.41550 -124.79068 772.45743
|
|
4440.0000 -132.22987 -127.15095 5.07891 2.30962 -126.30333 709.12963
|
|
4445.0000 -131.26843 -126.04172 5.22671 2.28225 -126.69436 696.97935
|
|
4450.0000 -131.58176 -126.87738 4.70438 2.25093 -127.14191 684.78220
|
|
4455.0000 -131.04301 -127.36756 3.67544 2.23458 -127.37540 651.45371
|
|
4460.0000 -130.57410 -125.98445 4.58965 2.29163 -126.56038 710.90359
|
|
4465.0000 -131.64760 -127.83594 3.81167 2.29477 -126.51550 681.22032
|
|
4470.0000 -132.68839 -127.47259 5.21580 2.19322 -127.96630 630.90898
|
|
4475.0000 -131.48682 -127.09368 4.39314 2.24228 -127.26545 680.30737
|
|
4480.0000 -131.61201 -126.57718 5.03483 2.26170 -126.98803 675.48179
|
|
4485.0000 -132.26244 -127.97903 4.28341 2.23108 -127.42546 666.15845
|
|
4490.0000 -132.07739 -127.67033 4.40706 2.17606 -128.21146 643.84128
|
|
4495.0000 -132.52538 -127.48264 5.04274 2.23247 -127.40560 658.47869
|
|
4500.0000 -130.96176 -126.52315 4.43861 2.26508 -126.93965 694.83644
|
|
MELTING PROCESS: loop number 19 T-loop= 741.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 741.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.13933 1.73521 0.93270
|
|
force_rgl> df(natom) -2.92202 6.16905 -2.69832
|
|
4505.0000 -130.66769 -125.80250 4.86519 2.29723 -126.48036 697.32803
|
|
4510.0000 -130.05221 -125.92978 4.12243 2.33784 -125.90016 733.11987
|
|
4515.0000 -130.83115 -125.96741 4.86374 2.40454 -124.94729 755.87180
|
|
4520.0000 -128.99061 -124.46025 4.53036 2.38190 -125.27075 765.95952
|
|
4525.0000 -131.72625 -125.51992 6.20633 2.36333 -125.53600 744.96555
|
|
4530.0000 -131.33013 -125.45498 5.87515 2.38600 -125.21208 791.31833
|
|
4535.0000 -131.78779 -126.53784 5.24995 2.31879 -126.17236 733.75544
|
|
4540.0000 -130.67382 -125.46679 5.20703 2.30064 -126.43166 721.39303
|
|
4545.0000 -130.86543 -126.28314 4.58228 2.34657 -125.77543 762.41086
|
|
4550.0000 -131.02574 -126.12276 4.90298 2.29347 -126.53407 733.36694
|
|
4555.0000 -131.23656 -125.56776 5.66880 2.34388 -125.81389 774.45590
|
|
4560.0000 -130.81896 -125.70752 5.11145 2.37831 -125.32195 775.20382
|
|
4565.0000 -132.25632 -126.54286 5.71347 2.34178 -125.84390 745.98679
|
|
4570.0000 -130.82464 -125.47922 5.34542 2.33970 -125.87366 731.69952
|
|
4575.0000 -130.50789 -125.59489 4.91300 2.37449 -125.37655 773.86509
|
|
4580.0000 -129.84207 -123.82055 6.02152 2.42091 -124.71337 829.05545
|
|
4585.0000 -130.94852 -125.16889 5.77963 2.44476 -124.37261 820.06373
|
|
4590.0000 -130.77380 -126.74957 4.02423 2.33959 -125.87518 727.86098
|
|
4595.0000 -131.49537 -126.16485 5.33052 2.31786 -126.18558 736.99909
|
|
4600.0000 -129.58246 -124.75214 4.83032 2.37724 -125.33731 783.51580
|
|
4605.0000 -131.35288 -126.58994 4.76294 2.37108 -125.42532 761.26300
|
|
4610.0000 -131.05003 -126.77255 4.27747 2.29190 -126.55647 713.91053
|
|
4615.0000 -132.34016 -128.18242 4.15774 2.23307 -127.39700 638.93984
|
|
4620.0000 -132.25001 -127.23511 5.01490 2.19532 -127.93634 646.92631
|
|
4625.0000 -132.12283 -127.63408 4.48875 2.23916 -127.30993 667.06504
|
|
4630.0000 -129.77350 -124.76077 5.01273 2.33859 -125.88946 735.24064
|
|
4635.0000 -130.85428 -126.02144 4.83285 2.33773 -125.90172 732.33725
|
|
4640.0000 -130.46117 -124.95689 5.50428 2.35947 -125.59119 755.20935
|
|
4645.0000 -130.38233 -125.52098 4.86135 2.35040 -125.72069 739.93586
|
|
4650.0000 -129.58741 -125.51092 4.07650 2.39965 -125.01717 780.28760
|
|
4655.0000 -131.83065 -125.72471 6.10594 2.37886 -125.31412 776.32622
|
|
4660.0000 -131.70302 -125.46453 6.23849 2.41315 -124.82430 809.80779
|
|
4665.0000 -130.21091 -125.71114 4.49977 2.37515 -125.36712 731.63642
|
|
4670.0000 -130.61477 -125.87704 4.73773 2.36717 -125.48113 767.80937
|
|
4675.0000 -131.19827 -125.76505 5.43322 2.35326 -125.67990 754.69393
|
|
4680.0000 -130.00124 -124.91686 5.08438 2.38785 -125.18573 771.08420
|
|
4685.0000 -130.34068 -124.95367 5.38701 2.39013 -125.15320 764.54403
|
|
4690.0000 -131.93507 -126.17635 5.75872 2.33378 -125.95821 734.16366
|
|
4695.0000 -129.43110 -124.21260 5.21850 2.36670 -125.48784 747.82523
|
|
4700.0000 -130.79857 -125.48880 5.30977 2.41547 -124.79110 792.12438
|
|
4705.0000 -131.14774 -126.05105 5.09668 2.31352 -126.24766 732.03383
|
|
4710.0000 -131.24758 -126.18536 5.06223 2.34547 -125.79119 755.11431
|
|
4715.0000 -131.25577 -126.59429 4.66148 2.34814 -125.75299 739.34148
|
|
4720.0000 -131.78358 -126.02717 5.75641 2.32787 -126.04264 734.29066
|
|
4725.0000 -131.47193 -126.66318 4.80875 2.31287 -126.25686 725.23254
|
|
4730.0000 -131.06757 -124.51643 6.55114 2.33246 -125.97710 741.77792
|
|
4735.0000 -131.06743 -126.52100 4.54644 2.36184 -125.55728 761.88126
|
|
4740.0000 -131.57878 -127.15932 4.41946 2.24529 -127.22244 656.45347
|
|
4745.0000 -130.70162 -125.92503 4.77659 2.32684 -126.05734 729.09320
|
|
4750.0000 -131.05115 -127.04798 4.00317 2.32506 -126.08273 746.43914
|
|
MELTING PROCESS: loop number 20 T-loop= 766.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 766.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.04548 1.66496 0.01669
|
|
force_rgl> df(natom) -3.52575 -2.54031 3.91011
|
|
4755.0000 -132.25271 -127.34497 4.90774 2.28259 -126.68953 687.56330
|
|
4760.0000 -132.01960 -126.14030 5.87931 2.29516 -126.50992 713.29794
|
|
4765.0000 -131.08615 -125.78997 5.29618 2.32886 -126.02854 705.19450
|
|
4770.0000 -131.00780 -125.56103 5.44677 2.37952 -125.30471 784.30364
|
|
4775.0000 -131.08029 -126.35326 4.72703 2.33453 -125.94752 733.55846
|
|
4780.0000 -131.03934 -125.27544 5.76390 2.28614 -126.63881 704.38601
|
|
4785.0000 -130.71041 -125.62571 5.08470 2.37873 -125.31605 777.61822
|
|
4790.0000 -132.27422 -127.05691 5.21731 2.32073 -126.14466 714.44298
|
|
4795.0000 -129.47842 -124.30907 5.16935 2.33278 -125.97244 740.20889
|
|
4800.0000 -130.22972 -124.57715 5.65257 2.43473 -124.51599 817.50638
|
|
4805.0000 -130.08215 -124.73348 5.34867 2.42564 -124.64583 828.80893
|
|
4810.0000 -129.31498 -123.98952 5.32546 2.44777 -124.32961 832.70974
|
|
4815.0000 -129.61309 -124.60733 5.00577 2.44739 -124.33509 817.51089
|
|
4820.0000 -130.98016 -124.39954 6.58062 2.40212 -124.98179 805.26492
|
|
4825.0000 -131.44750 -125.62887 5.81863 2.40090 -124.99931 796.25168
|
|
4830.0000 -131.23035 -125.99419 5.23617 2.33734 -125.90738 752.09954
|
|
4835.0000 -130.12585 -124.77117 5.35467 2.38215 -125.26722 757.33863
|
|
4840.0000 -131.38130 -126.08529 5.29601 2.29935 -126.45011 696.91500
|
|
4845.0000 -131.74763 -126.35990 5.38773 2.27660 -126.77504 693.25639
|
|
4850.0000 -131.92286 -126.08769 5.83517 2.31006 -126.29708 738.16069
|
|
4855.0000 -129.79226 -124.48756 5.30470 2.36025 -125.58008 750.96860
|
|
4860.0000 -130.20211 -124.94351 5.25860 2.42597 -124.64107 826.68199
|
|
4865.0000 -130.65814 -125.03725 5.62089 2.40757 -124.90404 793.30866
|
|
4870.0000 -128.33927 -122.90622 5.43305 2.42328 -124.67956 801.34728
|
|
4875.0000 -128.98801 -123.55834 5.42966 2.52112 -123.28169 854.12332
|
|
4880.0000 -129.73821 -124.16524 5.57298 2.46545 -124.07715 802.36566
|
|
4885.0000 -131.00285 -125.04569 5.95717 2.41265 -124.83139 766.43025
|
|
4890.0000 -131.31040 -125.74652 5.56388 2.33286 -125.97132 741.11101
|
|
4895.0000 -129.84652 -125.43579 4.41073 2.33173 -125.98754 744.18447
|
|
4900.0000 -130.40666 -125.56401 4.84265 2.36246 -125.54844 729.35758
|
|
4905.0000 -130.80702 -125.48824 5.31878 2.41179 -124.84371 817.35508
|
|
4910.0000 -131.90991 -126.70524 5.20467 2.32918 -126.02385 745.88907
|
|
4915.0000 -131.21238 -125.81218 5.40020 2.36316 -125.53842 783.16210
|
|
4920.0000 -130.59935 -124.92728 5.67207 2.39966 -125.01701 776.00579
|
|
4925.0000 -129.55396 -124.39147 5.16250 2.40181 -124.98627 777.03908
|
|
4930.0000 -131.09768 -125.80622 5.29146 2.38536 -125.22124 763.33208
|
|
4935.0000 -130.78940 -125.90396 4.88544 2.33562 -125.93196 763.98210
|
|
4940.0000 -131.98365 -127.53453 4.44912 2.32594 -126.07020 731.53314
|
|
4945.0000 -131.41157 -125.99480 5.41677 2.24169 -127.27381 687.79731
|
|
4950.0000 -131.01562 -126.36483 4.65078 2.34703 -125.76893 734.60964
|
|
4955.0000 -130.43518 -125.64423 4.79096 2.32402 -126.09766 722.42887
|
|
4960.0000 -131.11168 -126.43075 4.68093 2.32772 -126.04474 754.24693
|
|
4965.0000 -130.41401 -125.12241 5.29160 2.31027 -126.29411 712.44690
|
|
4970.0000 -130.89348 -126.04848 4.84500 2.38773 -125.18738 753.93810
|
|
4975.0000 -131.50259 -126.42998 5.07262 2.36809 -125.46805 754.39939
|
|
4980.0000 -130.66284 -125.46023 5.20261 2.35086 -125.71412 739.40283
|
|
4985.0000 -130.01299 -124.31822 5.69477 2.42460 -124.66066 784.34816
|
|
4990.0000 -130.33920 -124.32357 6.01563 2.44499 -124.36934 814.31521
|
|
4995.0000 -131.45294 -125.68947 5.76348 2.42950 -124.59075 849.07475
|
|
5000.0000 -130.37088 -125.11856 5.25232 2.33151 -125.99067 757.43252
|
|
MELTING PROCESS: loop number 21 T-loop= 791.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 791.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.87539 -1.47753 0.52682
|
|
force_rgl> df(natom) -0.71653 1.51929 -0.39855
|
|
5005.0000 -131.25514 -126.10604 5.14910 2.37148 -125.41963 772.48111
|
|
5010.0000 -130.65051 -125.30448 5.34603 2.35541 -125.64916 780.68519
|
|
5015.0000 -129.61866 -124.27871 5.33995 2.39878 -125.02952 797.84053
|
|
5020.0000 -130.70050 -124.12133 6.57918 2.47299 -123.96937 877.74765
|
|
5025.0000 -130.09313 -125.00447 5.08866 2.41892 -124.74177 769.11749
|
|
5030.0000 -129.60464 -123.72973 5.87491 2.43205 -124.55432 793.51238
|
|
5035.0000 -130.53039 -124.73557 5.79482 2.42839 -124.60650 804.50082
|
|
5040.0000 -129.99787 -123.52805 6.46982 2.46208 -124.12519 821.83815
|
|
5045.0000 -130.01059 -123.43209 6.57850 2.48516 -123.79542 851.62734
|
|
5050.0000 -130.23631 -124.61004 5.62628 2.43921 -124.45190 832.26479
|
|
5055.0000 -131.77501 -126.30699 5.46802 2.37316 -125.39554 771.92738
|
|
5060.0000 -129.98705 -123.17888 6.80816 2.40057 -125.00403 775.16707
|
|
5065.0000 -130.27344 -124.45900 5.81444 2.49947 -123.59111 850.33555
|
|
5070.0000 -131.50892 -126.29560 5.21332 2.37229 -125.40805 722.28841
|
|
5075.0000 -132.07617 -126.39346 5.68271 2.31573 -126.21605 722.62795
|
|
5080.0000 -130.77543 -124.80795 5.96747 2.36940 -125.44925 786.74590
|
|
5085.0000 -131.00225 -126.18150 4.82075 2.42116 -124.70983 788.32133
|
|
5090.0000 -131.06911 -124.91519 6.15392 2.36049 -125.57667 737.24669
|
|
5095.0000 -130.74978 -125.28890 5.46088 2.38130 -125.27928 754.86525
|
|
5100.0000 -131.87502 -126.37307 5.50195 2.34950 -125.73356 755.88084
|
|
5105.0000 -129.54579 -123.98696 5.55883 2.36973 -125.44464 760.53104
|
|
5110.0000 -130.48494 -125.26874 5.21620 2.40047 -125.00536 796.68788
|
|
5115.0000 -129.93914 -124.71416 5.22498 2.40077 -125.00116 784.34417
|
|
5120.0000 -131.28966 -125.59632 5.69333 2.40022 -125.00894 798.39404
|
|
5125.0000 -129.35782 -124.29969 5.05814 2.37144 -125.42021 759.46984
|
|
5130.0000 -131.51357 -125.32322 6.19035 2.38868 -125.17392 793.93934
|
|
5135.0000 -130.40156 -125.45644 4.94512 2.34766 -125.75985 782.46594
|
|
5140.0000 -130.48012 -126.58672 3.89340 2.38859 -125.17508 805.60545
|
|
5145.0000 -130.23051 -125.14063 5.08988 2.32701 -126.05499 748.06309
|
|
5150.0000 -130.33563 -125.10169 5.23394 2.37833 -125.32171 801.25674
|
|
5155.0000 -131.38622 -126.27540 5.11082 2.35778 -125.61532 795.07983
|
|
5160.0000 -131.70740 -126.67500 5.03240 2.28442 -126.66342 718.51104
|
|
5165.0000 -131.38496 -126.10988 5.27508 2.31505 -126.22581 726.00509
|
|
5170.0000 -130.15701 -124.43519 5.72182 2.44292 -124.39895 808.23956
|
|
5175.0000 -130.33835 -124.88784 5.45051 2.40797 -124.89832 785.96917
|
|
5180.0000 -130.66523 -125.60511 5.06013 2.37166 -125.41700 745.11318
|
|
5185.0000 -131.52557 -126.28352 5.24206 2.33032 -126.00761 739.46340
|
|
5190.0000 -131.34162 -126.12453 5.21709 2.32465 -126.08870 727.35942
|
|
5195.0000 -130.71277 -125.43671 5.27606 2.35797 -125.61254 786.49839
|
|
5200.0000 -129.77319 -123.89681 5.87639 2.42320 -124.68062 834.87809
|
|
5205.0000 -131.18904 -124.67975 6.50929 2.46213 -124.12452 851.44508
|
|
5210.0000 -129.93649 -123.49989 6.43660 2.45796 -124.18411 855.95542
|
|
5215.0000 -130.45896 -125.40113 5.05783 2.44903 -124.31169 830.17672
|
|
5220.0000 -130.61062 -125.68592 4.92469 2.35954 -125.59013 793.58841
|
|
5225.0000 -129.78840 -124.37089 5.41750 2.38340 -125.24925 770.88873
|
|
5230.0000 -131.31178 -124.87144 6.44034 2.42481 -124.65772 771.65813
|
|
5235.0000 -129.03022 -124.18473 4.84549 2.48733 -123.76450 846.33221
|
|
5240.0000 -129.71586 -123.90012 5.81574 2.47977 -123.87249 786.10908
|
|
5245.0000 -129.25232 -122.75071 6.50161 2.51739 -123.33503 821.56688
|
|
5250.0000 -128.60110 -122.26273 6.33837 2.55714 -122.76716 884.44986
|
|
MELTING PROCESS: loop number 22 T-loop= 816.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 816.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.07035 -9.34301 2.11009
|
|
force_rgl> df(natom) 1.85882 -2.72621 -2.40821
|
|
5255.0000 -130.56749 -125.47159 5.09589 2.45267 -124.25970 796.98687
|
|
5260.0000 -130.47625 -124.84903 5.62723 2.38813 -125.18179 755.53007
|
|
5265.0000 -131.19896 -125.91586 5.28309 2.37846 -125.31985 749.98763
|
|
5270.0000 -129.81825 -124.19726 5.62099 2.43291 -124.54199 802.71451
|
|
5275.0000 -130.04560 -124.72170 5.32391 2.46137 -124.13532 809.13814
|
|
5280.0000 -130.35688 -124.90562 5.45126 2.42546 -124.64836 775.42270
|
|
5285.0000 -130.95515 -125.03228 5.92287 2.41049 -124.86225 806.81302
|
|
5290.0000 -129.72858 -123.37412 6.35446 2.44286 -124.39985 818.80901
|
|
5295.0000 -129.57242 -124.67826 4.89416 2.48164 -123.84576 831.47181
|
|
5300.0000 -130.45706 -123.73450 6.72256 2.50883 -123.45726 865.05756
|
|
5305.0000 -130.31783 -124.77031 5.54752 2.45704 -124.19717 844.81821
|
|
5310.0000 -129.06186 -123.02694 6.03492 2.51541 -123.36335 872.96718
|
|
5315.0000 -131.64559 -125.28036 6.36523 2.46372 -124.10173 859.56240
|
|
5320.0000 -130.60713 -124.39330 6.21383 2.45478 -124.22957 841.58486
|
|
5325.0000 -130.60998 -124.49378 6.11620 2.43348 -124.53389 813.24647
|
|
5330.0000 -130.09864 -125.54486 4.55378 2.35697 -125.62693 742.41654
|
|
5335.0000 -130.60230 -124.76340 5.83890 2.34651 -125.77627 744.35616
|
|
5340.0000 -129.52786 -125.34838 4.17948 2.40614 -124.92438 756.52885
|
|
5345.0000 -130.63621 -125.13557 5.50064 2.42115 -124.70992 793.25560
|
|
5350.0000 -130.90650 -125.24925 5.65725 2.35464 -125.66011 759.27780
|
|
5355.0000 -130.22084 -125.34423 4.87661 2.34578 -125.78675 766.71355
|
|
5360.0000 -130.29427 -124.13052 6.16376 2.44040 -124.43498 830.47897
|
|
5365.0000 -130.28649 -124.57256 5.71394 2.46439 -124.09219 829.12277
|
|
5370.0000 -130.57219 -124.97066 5.60153 2.41515 -124.79575 788.42296
|
|
5375.0000 -129.71197 -123.58856 6.12341 2.44745 -124.33424 777.98244
|
|
5380.0000 -128.51486 -123.39844 5.11642 2.50144 -123.56285 865.17383
|
|
5385.0000 -127.97633 -122.15371 5.82262 2.54554 -122.93288 893.09343
|
|
5390.0000 -128.64208 -122.94383 5.69826 2.55722 -122.76599 890.68248
|
|
5395.0000 -130.45217 -123.34105 7.11112 2.52176 -123.27265 860.11320
|
|
5400.0000 -130.69307 -123.57536 7.11772 2.47258 -123.97518 869.55857
|
|
5405.0000 -129.23675 -122.37670 6.86004 2.52989 -123.15648 893.21146
|
|
5410.0000 -131.16206 -125.51476 5.64731 2.45577 -124.21539 813.01465
|
|
5415.0000 -130.40973 -125.17806 5.23167 2.39708 -125.05390 782.13209
|
|
5420.0000 -129.38814 -122.66920 6.71895 2.47237 -123.97828 828.44188
|
|
5425.0000 -130.06711 -124.18646 5.88065 2.50525 -123.50852 846.47086
|
|
5430.0000 -130.28790 -124.30026 5.98764 2.44181 -124.41487 822.02169
|
|
5435.0000 -129.35536 -123.19194 6.16342 2.51430 -123.37913 873.37907
|
|
5440.0000 -130.22820 -124.79428 5.43392 2.51098 -123.42664 838.30959
|
|
5445.0000 -131.15025 -125.36868 5.78157 2.39072 -125.14469 772.69326
|
|
5450.0000 -129.88391 -124.09529 5.78862 2.42913 -124.59593 822.06197
|
|
5455.0000 -130.65348 -124.96107 5.69241 2.42699 -124.62658 803.19452
|
|
5460.0000 -129.96469 -124.41331 5.55138 2.40571 -124.93050 819.31266
|
|
5465.0000 -130.41031 -125.37174 5.03857 2.45485 -124.22846 827.40770
|
|
5470.0000 -130.32123 -124.67324 5.64799 2.35970 -125.58790 750.31391
|
|
5475.0000 -129.80099 -122.78676 7.01423 2.47020 -124.00926 806.25659
|
|
5480.0000 -129.86353 -123.24905 6.61448 2.55813 -122.75293 905.38070
|
|
5485.0000 -129.44220 -122.32511 7.11709 2.56849 -122.60497 933.31044
|
|
5490.0000 -129.79645 -123.51794 6.27851 2.53385 -123.09980 911.04035
|
|
5495.0000 -130.46478 -124.22236 6.24243 2.47415 -123.95284 840.75313
|
|
5500.0000 -129.75970 -124.10372 5.65598 2.39696 -125.05553 764.57163
|
|
MELTING PROCESS: loop number 23 T-loop= 841.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 841.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.15102 0.61506 1.01985
|
|
force_rgl> df(natom) 0.22214 1.64824 -0.78295
|
|
5505.0000 -129.05065 -123.26194 5.78872 2.52434 -123.23577 882.83854
|
|
5510.0000 -129.67890 -123.67609 6.00281 2.53328 -123.10804 875.49481
|
|
5515.0000 -130.39521 -124.72493 5.67028 2.47266 -123.97401 835.31925
|
|
5520.0000 -128.03663 -122.76924 5.26739 2.51755 -123.33274 851.63692
|
|
5525.0000 -129.42340 -122.38409 7.03931 2.53326 -123.10824 871.11291
|
|
5530.0000 -129.33005 -123.87428 5.45577 2.54722 -122.90893 889.32631
|
|
5535.0000 -128.22572 -123.54947 4.67625 2.48924 -123.73721 876.45976
|
|
5540.0000 -129.03809 -123.73696 5.30113 2.48216 -123.83836 809.55443
|
|
5545.0000 -128.37779 -122.85260 5.52519 2.51880 -123.31487 851.12570
|
|
5550.0000 -129.27476 -122.83319 6.44157 2.57377 -122.52961 904.32605
|
|
5555.0000 -130.44938 -123.71640 6.73297 2.54727 -122.90812 880.70195
|
|
5560.0000 -129.60127 -124.12593 5.47534 2.47459 -123.94655 796.40452
|
|
5565.0000 -130.11123 -124.90448 5.20675 2.46242 -124.12041 862.29207
|
|
5570.0000 -131.35946 -124.81108 6.54839 2.41421 -124.80915 817.14046
|
|
5575.0000 -130.16207 -125.25028 4.91179 2.39854 -125.03296 811.66569
|
|
5580.0000 -129.33269 -124.19403 5.13866 2.44262 -124.40323 775.49425
|
|
5585.0000 -129.39482 -123.79326 5.60156 2.51161 -123.41755 846.54950
|
|
5590.0000 -128.42223 -123.18148 5.24075 2.52677 -123.20101 853.55381
|
|
5595.0000 -130.40180 -125.42349 4.97830 2.45016 -124.29546 834.53580
|
|
5600.0000 -130.00998 -123.02068 6.98930 2.45832 -124.17894 820.49057
|
|
5605.0000 -131.78753 -125.32626 6.46126 2.45806 -124.18267 822.87842
|
|
5610.0000 -131.21897 -125.96473 5.25424 2.37431 -125.37911 741.23236
|
|
5615.0000 -128.62791 -123.21055 5.41736 2.45904 -124.16870 841.67015
|
|
5620.0000 -128.34454 -122.71587 5.62868 2.54344 -122.96288 866.72459
|
|
5625.0000 -129.11172 -123.13007 5.98166 2.50736 -123.47830 856.02532
|
|
5630.0000 -129.79967 -124.53574 5.26393 2.51469 -123.37361 849.62099
|
|
5635.0000 -128.96860 -122.95082 6.01778 2.49896 -123.59836 835.02020
|
|
5640.0000 -128.43423 -123.77518 4.65905 2.50851 -123.46195 851.60840
|
|
5645.0000 -129.50622 -123.26290 6.24333 2.50173 -123.55872 838.94023
|
|
5650.0000 -129.69759 -124.85967 4.83792 2.46707 -124.05397 843.41735
|
|
5655.0000 -129.23509 -124.33223 4.90287 2.42689 -124.62799 827.00105
|
|
5660.0000 -130.32333 -124.22116 6.10217 2.38876 -125.17265 783.80050
|
|
5665.0000 -128.34592 -123.36207 4.98385 2.48630 -123.77919 843.60155
|
|
5670.0000 -130.39162 -124.51742 5.87420 2.42532 -124.65035 787.15215
|
|
5675.0000 -130.44960 -124.40038 6.04923 2.41330 -124.82212 802.33431
|
|
5680.0000 -130.19612 -124.54633 5.64979 2.46524 -124.08006 848.06993
|
|
5685.0000 -130.24383 -124.77512 5.46871 2.43159 -124.56084 834.57546
|
|
5690.0000 -130.98032 -125.75037 5.22996 2.37528 -125.36524 781.71179
|
|
5695.0000 -131.22031 -125.99571 5.22460 2.39774 -125.04441 789.33943
|
|
5700.0000 -130.12595 -125.38311 4.74285 2.36023 -125.58039 738.23934
|
|
5705.0000 -131.31985 -125.97660 5.34325 2.35986 -125.58560 741.42255
|
|
5710.0000 -129.16654 -123.59043 5.57611 2.42772 -124.61606 799.73581
|
|
5715.0000 -128.29805 -123.10632 5.19173 2.52907 -123.16821 881.43614
|
|
5720.0000 -129.67265 -123.78225 5.89040 2.52362 -123.24602 881.51225
|
|
5725.0000 -130.09684 -125.16320 4.93364 2.47424 -123.95155 832.96493
|
|
5730.0000 -129.88464 -123.29881 6.58583 2.51850 -123.31913 854.97125
|
|
5735.0000 -131.24438 -126.01436 5.23002 2.42637 -124.63537 814.71112
|
|
5740.0000 -130.01033 -124.42281 5.58752 2.43011 -124.58191 813.52973
|
|
5745.0000 -130.65985 -124.14779 6.51206 2.41627 -124.77964 801.76782
|
|
5750.0000 -130.03085 -124.17154 5.85931 2.40825 -124.89421 799.74485
|
|
MELTING PROCESS: loop number 24 T-loop= 866.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 866.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.52363 -3.87855 1.91480
|
|
force_rgl> df(natom) -1.23928 -0.72935 -0.14960
|
|
5755.0000 -128.95155 -122.51622 6.43534 2.51629 -123.35080 868.28448
|
|
5760.0000 -129.54393 -123.41700 6.12693 2.56045 -122.71985 911.12740
|
|
5765.0000 -130.12895 -124.04048 6.08846 2.47629 -123.92225 832.36620
|
|
5770.0000 -129.76585 -124.01959 5.74626 2.47539 -123.93506 846.72739
|
|
5775.0000 -129.15315 -123.83055 5.32260 2.44215 -124.40993 847.52867
|
|
5780.0000 -129.60152 -124.24450 5.35703 2.48626 -123.77981 863.52419
|
|
5785.0000 -129.95471 -124.27893 5.67578 2.50591 -123.49909 868.02068
|
|
5790.0000 -128.94161 -123.07399 5.86762 2.49834 -123.60716 843.82417
|
|
5795.0000 -129.69758 -123.24926 6.44832 2.57626 -122.49402 911.11248
|
|
5800.0000 -128.87774 -123.30730 5.57043 2.55578 -122.78651 909.52138
|
|
5805.0000 -129.36576 -123.44536 5.92040 2.48812 -123.75323 858.22656
|
|
5810.0000 -129.37644 -123.21433 6.16211 2.55621 -122.78040 911.54210
|
|
5815.0000 -130.26165 -124.22550 6.03616 2.46811 -124.03903 818.01156
|
|
5820.0000 -130.13095 -124.37783 5.75312 2.47206 -123.98262 852.03799
|
|
5825.0000 -131.95213 -126.41634 5.53580 2.42283 -124.68602 809.83104
|
|
5830.0000 -130.00010 -124.09215 5.90795 2.35523 -125.65171 728.16514
|
|
5835.0000 -129.46532 -123.71405 5.75127 2.45226 -124.26554 823.31102
|
|
5840.0000 -128.56188 -121.55883 7.00305 2.59008 -122.29652 900.22405
|
|
5845.0000 -128.90577 -123.09133 5.81444 2.63718 -121.62371 973.56793
|
|
5850.0000 -131.30695 -124.60826 6.69869 2.50369 -123.53069 863.30683
|
|
5855.0000 -129.38544 -124.21950 5.16594 2.46109 -124.13936 840.13709
|
|
5860.0000 -129.12097 -123.26653 5.85444 2.50056 -123.57546 871.96686
|
|
5865.0000 -129.97303 -123.85891 6.11412 2.48459 -123.80362 821.71472
|
|
5870.0000 -129.99750 -123.47206 6.52544 2.49684 -123.62864 865.68744
|
|
5875.0000 -129.35875 -123.98487 5.37388 2.48273 -123.83018 856.68499
|
|
5880.0000 -130.25865 -123.80296 6.45569 2.48846 -123.74839 884.53938
|
|
5885.0000 -131.08079 -125.36753 5.71326 2.45895 -124.16989 834.80738
|
|
5890.0000 -128.98461 -122.94786 6.03675 2.44696 -124.34126 804.27647
|
|
5895.0000 -127.70206 -122.45202 5.25004 2.51789 -123.32795 900.07869
|
|
5900.0000 -128.99646 -122.80821 6.18825 2.57242 -122.54885 901.36782
|
|
5905.0000 -128.46356 -121.99497 6.46858 2.59342 -122.24878 928.35556
|
|
5910.0000 -129.88820 -123.57325 6.31496 2.54081 -123.00043 858.55886
|
|
5915.0000 -129.22937 -122.01343 7.21594 2.58071 -122.43040 937.74687
|
|
5920.0000 -127.80403 -121.01887 6.78516 2.66911 -121.16751 973.78904
|
|
5925.0000 -129.91131 -123.32103 6.59028 2.55831 -122.75044 896.08585
|
|
5930.0000 -128.97621 -122.90949 6.06673 2.50243 -123.54878 843.42590
|
|
5935.0000 -129.38967 -122.38322 7.00646 2.55378 -122.81513 890.31219
|
|
5940.0000 -127.83239 -122.05438 5.77802 2.60581 -122.07180 945.15424
|
|
5945.0000 -130.19552 -123.65193 6.54359 2.59297 -122.25530 929.24179
|
|
5950.0000 -129.86987 -123.24272 6.62714 2.50287 -123.54253 880.86570
|
|
5955.0000 -130.69009 -125.33120 5.35888 2.46011 -124.15342 808.57583
|
|
5960.0000 -130.67460 -123.69692 6.97768 2.41736 -124.76416 825.80817
|
|
5965.0000 -131.11821 -125.04989 6.06833 2.48794 -123.75576 878.30542
|
|
5970.0000 -129.33332 -123.81877 5.51455 2.45230 -124.26501 861.82647
|
|
5975.0000 -130.73272 -124.90960 5.82312 2.46483 -124.08596 868.59604
|
|
5980.0000 -129.80795 -124.69963 5.10832 2.38206 -125.26848 784.13087
|
|
5985.0000 -128.62305 -122.73647 5.88658 2.45516 -124.22408 817.49073
|
|
5990.0000 -129.96771 -124.14088 5.82683 2.50226 -123.55119 877.71728
|
|
5995.0000 -128.32560 -122.68260 5.64300 2.50881 -123.45763 881.03458
|
|
6000.0000 -129.35864 -122.80941 6.54923 2.50053 -123.57587 838.70575
|
|
MELTING PROCESS: loop number 25 T-loop= 891.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 891.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.08285 0.60484 2.42881
|
|
force_rgl> df(natom) 3.20379 -2.06125 -1.55264
|
|
6005.0000 -128.90186 -121.90802 6.99384 2.58271 -122.40185 917.09797
|
|
6010.0000 -129.11192 -122.01166 7.10027 2.61028 -122.00797 939.84938
|
|
6015.0000 -130.30244 -123.15252 7.14992 2.56863 -122.60298 952.22647
|
|
6020.0000 -129.82661 -123.74584 6.08077 2.50678 -123.48660 871.35023
|
|
6025.0000 -129.50516 -123.21053 6.29463 2.51821 -123.32331 880.21990
|
|
6030.0000 -130.07337 -123.88420 6.18918 2.49143 -123.70594 853.66324
|
|
6035.0000 -129.33109 -123.34019 5.99089 2.48244 -123.83428 842.40292
|
|
6040.0000 -128.63522 -122.93907 5.69616 2.54574 -122.92997 903.64295
|
|
6045.0000 -129.43304 -122.83582 6.59722 2.51581 -123.35754 865.22826
|
|
6050.0000 -129.21420 -122.15469 7.05950 2.58377 -122.38667 932.25516
|
|
6055.0000 -129.12247 -123.32180 5.80067 2.56120 -122.70913 895.27838
|
|
6060.0000 -129.99301 -124.57172 5.42129 2.47628 -123.92234 846.24831
|
|
6065.0000 -129.76016 -124.10367 5.65649 2.42186 -124.69985 797.00983
|
|
6070.0000 -130.77770 -125.79019 4.98751 2.47152 -123.99035 823.30215
|
|
6075.0000 -130.29003 -124.67609 5.61394 2.41336 -124.82128 768.49475
|
|
6080.0000 -129.07640 -123.81829 5.25811 2.50227 -123.55103 858.55382
|
|
6085.0000 -129.55280 -123.46903 6.08377 2.50034 -123.57865 867.83506
|
|
6090.0000 -128.09749 -122.17862 5.91887 2.53115 -123.13839 898.41944
|
|
6095.0000 -127.04137 -119.60640 7.43496 2.57779 -122.47208 946.54488
|
|
6100.0000 -129.09839 -122.62140 6.47698 2.66998 -121.15506 1008.08551
|
|
6105.0000 -128.24305 -122.54382 5.69923 2.60113 -122.13863 956.79820
|
|
6110.0000 -128.12562 -121.85819 6.26742 2.58267 -122.40244 937.88952
|
|
6115.0000 -128.51925 -121.58021 6.93904 2.62720 -121.76624 961.61905
|
|
6120.0000 -128.01338 -121.08760 6.92578 2.64695 -121.48408 968.94306
|
|
6125.0000 -130.03235 -124.26153 5.77082 2.62373 -121.81580 948.58942
|
|
6130.0000 -129.34012 -122.94495 6.39517 2.49220 -123.69489 855.47290
|
|
6135.0000 -129.31313 -123.39630 5.91683 2.49749 -123.61933 886.61323
|
|
6140.0000 -130.44901 -125.26003 5.18898 2.46265 -124.11701 819.11946
|
|
6145.0000 -130.87933 -125.36909 5.51024 2.36441 -125.52061 782.98070
|
|
6150.0000 -129.83417 -123.83561 5.99857 2.42383 -124.67169 825.28575
|
|
6155.0000 -129.56803 -122.94060 6.62743 2.50948 -123.44799 867.45590
|
|
6160.0000 -130.06902 -123.27271 6.79631 2.52927 -123.16530 894.71235
|
|
6165.0000 -128.24247 -121.98305 6.25942 2.55517 -122.79523 848.17588
|
|
6170.0000 -130.05439 -123.84045 6.21394 2.52221 -123.26623 876.85911
|
|
6175.0000 -129.75477 -124.51818 5.23659 2.41397 -124.81256 785.44883
|
|
6180.0000 -128.96054 -123.02046 5.94008 2.51014 -123.43864 883.39360
|
|
6185.0000 -128.31918 -121.87849 6.44069 2.63792 -121.61310 945.05038
|
|
6190.0000 -128.24514 -121.04161 7.20352 2.63343 -121.67722 932.34409
|
|
6195.0000 -128.30008 -122.39587 5.90421 2.63072 -121.71597 948.65371
|
|
6200.0000 -128.61510 -122.09164 6.52346 2.58966 -122.30255 907.01830
|
|
6205.0000 -129.47433 -123.48026 5.99407 2.51632 -123.35029 831.88530
|
|
6210.0000 -129.93985 -124.21305 5.72680 2.44588 -124.35667 822.55460
|
|
6215.0000 -130.78686 -125.58231 5.20455 2.44148 -124.41949 803.31929
|
|
6220.0000 -130.83538 -125.20833 5.62706 2.38214 -125.26736 770.51376
|
|
6225.0000 -130.83770 -124.68655 6.15115 2.39645 -125.06288 782.70400
|
|
6230.0000 -128.65746 -122.42294 6.23452 2.51868 -123.31659 863.78540
|
|
6235.0000 -130.00011 -123.87031 6.12980 2.52438 -123.23513 865.11461
|
|
6240.0000 -130.60681 -124.87376 5.73304 2.45218 -124.26672 841.79704
|
|
6245.0000 -129.67546 -123.56347 6.11200 2.45815 -124.18131 864.02110
|
|
6250.0000 -127.72385 -121.66109 6.06276 2.53383 -123.10017 838.12695
|
|
MELTING PROCESS: loop number 26 T-loop= 916.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 916.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.99715 0.33004 1.80193
|
|
force_rgl> df(natom) -1.33891 -0.83466 1.32297
|
|
6255.0000 -129.10194 -121.65577 7.44617 2.59578 -122.21514 953.93972
|
|
6260.0000 -127.96091 -121.48742 6.47349 2.60331 -122.10748 977.08736
|
|
6265.0000 -129.94132 -123.66257 6.27875 2.57077 -122.57234 913.43802
|
|
6270.0000 -129.96034 -123.90962 6.05072 2.46452 -124.09037 831.99173
|
|
6275.0000 -129.38601 -123.66670 5.71931 2.50493 -123.51306 877.88804
|
|
6280.0000 -129.83473 -123.49018 6.34455 2.46961 -124.01761 878.29428
|
|
6285.0000 -130.23456 -124.55249 5.68207 2.39255 -125.11857 802.42079
|
|
6290.0000 -129.87297 -123.87382 5.99916 2.44708 -124.33945 848.24280
|
|
6295.0000 -128.54944 -122.11546 6.43398 2.55649 -122.77638 872.99935
|
|
6300.0000 -128.72184 -122.90968 5.81216 2.57302 -122.54027 905.96005
|
|
6305.0000 -129.84618 -122.59061 7.25557 2.55359 -122.81783 890.83226
|
|
6310.0000 -129.60109 -123.62314 5.97795 2.55260 -122.83203 877.68833
|
|
6315.0000 -128.87352 -123.06044 5.81308 2.54544 -122.93436 872.82204
|
|
6320.0000 -129.04645 -121.52081 7.52564 2.60340 -122.10622 943.20464
|
|
6325.0000 -128.98755 -122.24530 6.74225 2.62538 -121.79222 963.36466
|
|
6330.0000 -129.04658 -122.58785 6.45873 2.61325 -121.96545 945.91546
|
|
6335.0000 -129.11517 -123.62645 5.48872 2.57744 -122.47715 920.30846
|
|
6340.0000 -129.04781 -123.63636 5.41145 2.56106 -122.71112 889.17547
|
|
6345.0000 -128.98195 -123.39648 5.58548 2.52996 -123.15550 859.88322
|
|
6350.0000 -128.56864 -122.39484 6.17380 2.57775 -122.47276 953.10079
|
|
6355.0000 -127.28041 -120.38882 6.89158 2.65589 -121.35628 966.26111
|
|
6360.0000 -129.51675 -121.57976 7.93699 2.70793 -120.61285 999.40668
|
|
6365.0000 -129.36183 -122.79840 6.56343 2.57098 -122.56937 900.75510
|
|
6370.0000 -127.32708 -120.72220 6.60488 2.63017 -121.72382 912.07651
|
|
6375.0000 -127.41268 -120.02968 7.38300 2.72979 -120.30049 1013.58246
|
|
6380.0000 -129.25927 -121.96212 7.29715 2.72165 -120.41680 993.33327
|
|
6385.0000 -127.86567 -120.43177 7.43390 2.68838 -120.89223 960.55903
|
|
6390.0000 -127.22778 -117.80368 9.42410 2.80853 -119.17561 1083.42044
|
|
6395.0000 -127.26128 -121.43694 5.82434 2.77967 -119.58793 1043.55731
|
|
6400.0000 -129.19195 -121.45700 7.73496 2.62709 -121.76779 941.07122
|
|
6405.0000 -127.20934 -120.74109 6.46824 2.66625 -121.20827 972.72827
|
|
6410.0000 -127.81947 -120.92131 6.89816 2.65768 -121.33078 973.17897
|
|
6415.0000 -128.49059 -121.75473 6.73585 2.62176 -121.84390 961.60520
|
|
6420.0000 -127.92235 -121.84406 6.07829 2.62491 -121.79890 936.90469
|
|
6425.0000 -129.26464 -123.21757 6.04707 2.56759 -122.61778 913.51170
|
|
6430.0000 -127.80420 -121.01633 6.78787 2.62846 -121.74826 937.37183
|
|
6435.0000 -128.48136 -120.67010 7.81125 2.68763 -120.90290 977.58538
|
|
6440.0000 -127.53930 -120.74670 6.79260 2.69456 -120.80387 989.13653
|
|
6445.0000 -128.90348 -120.81473 8.08875 2.72058 -120.43215 982.91836
|
|
6450.0000 -127.63244 -121.04515 6.58729 2.62337 -121.82099 950.46628
|
|
6455.0000 -127.66692 -122.83439 4.83253 2.60622 -122.06590 906.08221
|
|
6460.0000 -128.16749 -122.96461 5.20288 2.54071 -123.00182 869.56963
|
|
6465.0000 -129.20680 -122.56723 6.63958 2.56064 -122.71716 860.41525
|
|
6470.0000 -128.07839 -122.18580 5.89259 2.58901 -122.31185 887.04970
|
|
6475.0000 -128.54680 -121.47156 7.07525 2.61076 -122.00107 950.36711
|
|
6480.0000 -129.73170 -123.42851 6.30319 2.61122 -121.99450 935.92968
|
|
6485.0000 -130.79322 -123.86678 6.92644 2.49151 -123.70471 873.63423
|
|
6490.0000 -128.57260 -122.61976 5.95284 2.49120 -123.70921 824.71254
|
|
6495.0000 -127.34857 -121.54486 5.80371 2.59533 -122.22155 913.96275
|
|
6500.0000 -128.64885 -122.15397 6.49488 2.58708 -122.33945 919.59891
|
|
MELTING PROCESS: loop number 27 T-loop= 941.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 941.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.84890 -2.29598 -0.99822
|
|
force_rgl> df(natom) 2.03047 0.73213 -0.88943
|
|
6505.0000 -128.52006 -121.89594 6.62413 2.60960 -122.01761 921.64598
|
|
6510.0000 -128.94445 -122.34866 6.59580 2.58125 -122.42269 916.16218
|
|
6515.0000 -129.42934 -123.29461 6.13473 2.51107 -123.42538 860.20723
|
|
6520.0000 -128.06275 -122.37154 5.69121 2.58012 -122.43877 955.48253
|
|
6525.0000 -129.79853 -123.29369 6.50484 2.59440 -122.23485 929.06048
|
|
6530.0000 -130.00228 -124.16218 5.84010 2.46556 -124.07552 839.84337
|
|
6535.0000 -127.60853 -122.13295 5.47559 2.56094 -122.71287 903.58667
|
|
6540.0000 -128.30004 -122.64345 5.65659 2.59893 -122.17014 925.50258
|
|
6545.0000 -127.80028 -121.62015 6.18013 2.62274 -121.82992 940.19114
|
|
6550.0000 -128.14144 -121.82722 6.31422 2.60433 -122.09299 912.69232
|
|
6555.0000 -128.05621 -120.92213 7.13408 2.64795 -121.46975 973.58517
|
|
6560.0000 -128.78443 -121.55573 7.22869 2.61069 -122.00206 932.85205
|
|
6565.0000 -129.00287 -122.38651 6.61636 2.58408 -122.38219 965.93027
|
|
6570.0000 -128.64470 -121.31927 7.32543 2.70020 -120.72335 1034.89173
|
|
6575.0000 -128.63598 -121.90622 6.72976 2.61749 -121.90490 950.35069
|
|
6580.0000 -129.14979 -123.19403 5.95576 2.55883 -122.74297 904.95213
|
|
6585.0000 -128.98223 -122.24552 6.73671 2.54870 -122.88769 890.00386
|
|
6590.0000 -129.16173 -122.54694 6.61480 2.60845 -122.03412 965.33637
|
|
6595.0000 -128.68462 -122.13146 6.55316 2.56858 -122.60376 913.69639
|
|
6600.0000 -127.49084 -121.54286 5.94798 2.60274 -122.11560 926.87280
|
|
6605.0000 -128.93579 -122.73037 6.20542 2.56778 -122.61515 905.00631
|
|
6610.0000 -129.47785 -123.53978 5.93807 2.53839 -123.03504 884.67936
|
|
6615.0000 -128.24405 -122.33564 5.90842 2.56751 -122.61892 877.49019
|
|
6620.0000 -128.82251 -122.31074 6.51178 2.65614 -121.35276 960.67261
|
|
6625.0000 -128.96092 -122.68645 6.27447 2.57089 -122.57077 910.94891
|
|
6630.0000 -128.15933 -121.55671 6.60262 2.60883 -122.02863 950.40165
|
|
6635.0000 -126.49032 -120.71987 5.77045 2.67701 -121.05461 961.08551
|
|
6640.0000 -127.91926 -121.70793 6.21133 2.65259 -121.40345 968.39057
|
|
6645.0000 -128.04699 -121.41059 6.63640 2.63033 -121.72145 934.39255
|
|
6650.0000 -128.63333 -122.55535 6.07799 2.63868 -121.60217 980.67092
|
|
6655.0000 -128.85462 -122.71137 6.14325 2.52286 -123.25687 852.88898
|
|
6660.0000 -128.61667 -122.83595 5.78072 2.51496 -123.36980 884.09989
|
|
6665.0000 -128.01217 -121.26667 6.74550 2.57848 -122.46232 901.23253
|
|
6670.0000 -127.46918 -120.72647 6.74271 2.67381 -121.10031 984.28661
|
|
6675.0000 -127.20325 -120.67834 6.52491 2.70075 -120.71540 1052.24808
|
|
6680.0000 -128.60493 -122.33220 6.27273 2.63166 -121.70246 946.40275
|
|
6685.0000 -128.52588 -121.89165 6.63423 2.64765 -121.47400 955.38003
|
|
6690.0000 -128.09988 -122.00576 6.09412 2.59255 -122.26130 908.76763
|
|
6695.0000 -127.66015 -121.03826 6.62189 2.64671 -121.48751 958.78950
|
|
6700.0000 -128.47008 -120.86138 7.60870 2.65910 -121.31053 969.11587
|
|
6705.0000 -128.03875 -121.94719 6.09156 2.68250 -120.97621 970.18176
|
|
6710.0000 -130.32745 -122.67776 7.64969 2.57946 -122.44823 893.78186
|
|
6715.0000 -129.07443 -121.36213 7.71230 2.58803 -122.32580 931.85775
|
|
6720.0000 -129.11720 -121.66927 7.44793 2.65659 -121.34638 995.48687
|
|
6725.0000 -128.74518 -122.48828 6.25690 2.55564 -122.78859 919.29708
|
|
6730.0000 -128.21471 -122.09976 6.11495 2.59196 -122.26963 949.80934
|
|
6735.0000 -128.32703 -121.15597 7.17106 2.60132 -122.13599 939.77329
|
|
6740.0000 -128.22123 -119.95362 8.26761 2.68424 -120.95137 984.36719
|
|
6745.0000 -125.61864 -119.62097 5.99768 2.75252 -119.97587 1048.56764
|
|
6750.0000 -128.25435 -121.52286 6.73149 2.71905 -120.45396 985.54431
|
|
MELTING PROCESS: loop number 28 T-loop= 966.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 966.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.58192 1.04042 -2.55322
|
|
force_rgl> df(natom) -6.51222 -1.39585 2.62489
|
|
6755.0000 -128.11130 -122.00443 6.10687 2.71629 -120.49339 1070.82815
|
|
6760.0000 -128.20015 -122.34009 5.86006 2.57421 -122.52320 914.46907
|
|
6765.0000 -128.53310 -121.83591 6.69719 2.57798 -122.46935 918.30169
|
|
6770.0000 -128.34985 -122.40292 5.94693 2.59846 -122.17682 921.12041
|
|
6775.0000 -128.01377 -121.91493 6.09884 2.66335 -121.24982 988.98099
|
|
6780.0000 -127.68053 -121.65081 6.02971 2.59569 -122.21633 924.46761
|
|
6785.0000 -127.84600 -121.00747 6.83854 2.66142 -121.27729 980.78126
|
|
6790.0000 -128.01810 -121.80515 6.21295 2.61211 -121.98179 929.91028
|
|
6795.0000 -127.49844 -121.41592 6.08252 2.66850 -121.17613 969.87507
|
|
6800.0000 -127.79508 -121.17150 6.62358 2.67562 -121.07450 974.21245
|
|
6805.0000 -127.89020 -121.53871 6.35149 2.70960 -120.58893 1007.34330
|
|
6810.0000 -126.20210 -119.86148 6.34062 2.68142 -120.99154 948.52524
|
|
6815.0000 -127.14489 -120.59168 6.55322 2.76850 -119.74754 1043.34772
|
|
6820.0000 -128.62154 -121.47664 7.14490 2.66658 -121.20361 1006.38871
|
|
6825.0000 -129.23923 -123.06738 6.17185 2.58304 -122.39714 891.26358
|
|
6830.0000 -128.54452 -122.24716 6.29735 2.61637 -121.92091 924.46738
|
|
6835.0000 -128.74777 -122.01583 6.73194 2.56578 -122.64364 922.19649
|
|
6840.0000 -127.08537 -119.93121 7.15416 2.66456 -121.23248 997.78556
|
|
6845.0000 -128.65658 -121.43123 7.22535 2.72802 -120.32586 1025.74365
|
|
6850.0000 -129.14613 -121.78819 7.35793 2.67484 -121.08555 965.21296
|
|
6855.0000 -128.04535 -122.01202 6.03332 2.62669 -121.77355 953.90844
|
|
6860.0000 -128.71450 -122.49368 6.22081 2.54216 -122.98109 895.19006
|
|
6865.0000 -128.76483 -122.15366 6.61117 2.57262 -122.54599 924.37881
|
|
6870.0000 -129.64316 -121.84909 7.79407 2.62315 -121.82401 981.21448
|
|
6875.0000 -127.03054 -120.11077 6.91977 2.66083 -121.28573 1013.46655
|
|
6880.0000 -127.76765 -119.38142 8.38622 2.73817 -120.18080 1052.79329
|
|
6885.0000 -127.62853 -120.51004 7.11848 2.70107 -120.71091 1000.08229
|
|
6890.0000 -128.76344 -121.86939 6.89405 2.66895 -121.16978 994.63472
|
|
6895.0000 -129.35450 -121.48041 7.87408 2.65229 -121.40770 982.45337
|
|
6900.0000 -127.79581 -119.65676 8.13906 2.68712 -120.91013 994.17311
|
|
6905.0000 -128.74811 -119.75085 8.99726 2.75253 -119.97562 1035.88251
|
|
6910.0000 -128.67375 -122.49414 6.17961 2.65508 -121.36786 1000.98357
|
|
6915.0000 -129.44201 -123.50214 5.93987 2.49908 -123.59668 837.11776
|
|
6920.0000 -128.81498 -121.38075 7.43423 2.58571 -122.35904 899.83928
|
|
6925.0000 -128.46367 -122.04187 6.42180 2.70237 -120.69223 1004.31010
|
|
6930.0000 -128.20863 -121.31624 6.89239 2.66861 -121.17456 1003.91537
|
|
6935.0000 -130.12062 -122.51320 7.60742 2.60759 -122.04633 955.03499
|
|
6940.0000 -128.63543 -121.84019 6.79524 2.57915 -122.45264 936.04585
|
|
6945.0000 -129.56297 -124.20087 5.36210 2.56404 -122.66863 940.42705
|
|
6950.0000 -129.50538 -123.52915 5.97623 2.54231 -122.97899 917.34316
|
|
6955.0000 -128.81038 -123.07146 5.73891 2.49360 -123.67496 841.25450
|
|
6960.0000 -129.38803 -123.71452 5.67351 2.52712 -123.19596 901.83852
|
|
6965.0000 -128.60762 -122.44506 6.16256 2.58370 -122.38774 927.32576
|
|
6970.0000 -129.92584 -124.39016 5.53568 2.53476 -123.08682 876.70450
|
|
6975.0000 -127.75565 -121.21702 6.53863 2.55449 -122.80503 875.73743
|
|
6980.0000 -128.09134 -120.74841 7.34293 2.74010 -120.15324 1052.25294
|
|
6985.0000 -129.79183 -122.39657 7.39525 2.63539 -121.64926 964.54563
|
|
6990.0000 -127.53031 -121.14120 6.38911 2.68153 -120.99001 985.40782
|
|
6995.0000 -129.18055 -122.38270 6.79784 2.69427 -120.80800 1005.40506
|
|
7000.0000 -127.74502 -120.75512 6.98990 2.62521 -121.79471 968.73821
|
|
MELTING PROCESS: loop number 29 T-loop= 991.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 991.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.22698 -2.78687 3.23186
|
|
force_rgl> df(natom) -1.56210 -7.57801 -6.64424
|
|
7005.0000 -127.68727 -120.40820 7.27908 2.68578 -120.92925 998.23664
|
|
7010.0000 -129.69072 -122.50782 7.18290 2.64682 -121.48585 984.22321
|
|
7015.0000 -129.63353 -124.07171 5.56182 2.56096 -122.71256 921.60478
|
|
7020.0000 -128.54145 -121.75402 6.78742 2.53597 -123.06962 917.71903
|
|
7025.0000 -128.35182 -121.76763 6.58419 2.63114 -121.70987 964.76078
|
|
7030.0000 -128.84876 -123.86270 4.98605 2.53959 -123.01782 883.33472
|
|
7035.0000 -129.50045 -122.53275 6.96771 2.54868 -122.88796 880.86033
|
|
7040.0000 -129.08226 -122.39950 6.68276 2.57656 -122.48974 940.22875
|
|
7045.0000 -127.57672 -120.59878 6.97794 2.62390 -121.81342 950.57053
|
|
7050.0000 -129.05892 -123.33057 5.72835 2.63070 -121.71625 898.02653
|
|
7055.0000 -128.43400 -120.06197 8.37203 2.62791 -121.75608 922.87331
|
|
7060.0000 -127.78292 -120.87985 6.90307 2.70386 -120.67101 988.67398
|
|
7065.0000 -126.37181 -119.66378 6.70803 2.74656 -120.06104 1040.74709
|
|
7070.0000 -126.33366 -118.10539 8.22827 2.82230 -118.97886 1111.98037
|
|
7075.0000 -126.73266 -119.30395 7.42871 2.80217 -119.26647 1085.14028
|
|
7080.0000 -127.64487 -120.79668 6.84819 2.79958 -119.30352 1113.45077
|
|
7085.0000 -127.40288 -120.67367 6.72921 2.67161 -121.13176 995.10606
|
|
7090.0000 -127.33372 -120.29564 7.03809 2.75690 -119.91324 1044.41094
|
|
7095.0000 -127.74413 -121.59097 6.15316 2.64557 -121.50381 959.46583
|
|
7100.0000 -128.92326 -120.54225 8.38101 2.72028 -120.43647 1030.89406
|
|
7105.0000 -126.10404 -119.71220 6.39184 2.69885 -120.74252 985.58098
|
|
7110.0000 -126.00239 -120.16256 5.83983 2.73225 -120.26546 1044.15328
|
|
7115.0000 -128.01718 -121.34746 6.66972 2.73625 -120.20820 1003.35375
|
|
7120.0000 -126.47987 -118.76550 7.71438 2.75254 -119.97558 1033.57693
|
|
7125.0000 -127.51519 -120.45066 7.06452 2.74903 -120.02566 1024.53104
|
|
7130.0000 -126.37566 -119.11468 7.26098 2.71257 -120.54663 1031.15505
|
|
7135.0000 -125.78609 -119.26899 6.51709 2.77528 -119.65063 1058.21191
|
|
7140.0000 -126.53752 -120.70369 5.83383 2.77696 -119.62664 1054.16644
|
|
7145.0000 -128.35919 -121.80439 6.55480 2.65569 -121.35917 970.97713
|
|
7150.0000 -128.94535 -122.50215 6.44320 2.57627 -122.49388 866.76220
|
|
7155.0000 -128.16130 -120.62937 7.53193 2.66731 -121.19325 980.18079
|
|
7160.0000 -126.56784 -118.81399 7.75386 2.74149 -120.13346 1069.54394
|
|
7165.0000 -127.02784 -117.16981 9.85803 2.83619 -118.78043 1095.23778
|
|
7170.0000 -128.27041 -120.57214 7.69827 2.85022 -118.58000 1141.65164
|
|
7175.0000 -128.23840 -120.38820 7.85021 2.68682 -120.91450 1005.98682
|
|
7180.0000 -128.05568 -120.27535 7.78034 2.66977 -121.15807 976.25259
|
|
7185.0000 -127.17517 -120.57864 6.59653 2.66524 -121.22274 944.83960
|
|
7190.0000 -128.49821 -120.50889 7.98932 2.69241 -120.83464 974.34400
|
|
7195.0000 -130.65813 -124.10201 6.55612 2.62314 -121.82417 947.34957
|
|
7200.0000 -129.48459 -123.31920 6.16538 2.53404 -123.09719 882.27793
|
|
7205.0000 -129.18158 -122.54390 6.63768 2.56046 -122.71966 893.68314
|
|
7210.0000 -128.79844 -121.93705 6.86139 2.62019 -121.86641 978.37207
|
|
7215.0000 -127.25573 -120.08244 7.17330 2.66223 -121.26573 978.69396
|
|
7220.0000 -127.54627 -120.34818 7.19808 2.70074 -120.71561 991.16820
|
|
7225.0000 -125.09092 -118.06043 7.03048 2.78891 -119.45588 1074.72137
|
|
7230.0000 -125.62754 -118.31670 7.31084 2.85444 -118.51977 1140.90497
|
|
7235.0000 -126.80942 -120.88458 5.92484 2.78968 -119.44488 1046.26654
|
|
7240.0000 -127.14566 -118.97468 8.17099 2.77596 -119.64093 1003.25221
|
|
7245.0000 -127.27239 -120.32351 6.94888 2.79679 -119.34331 1062.33276
|
|
7250.0000 -128.06649 -120.98773 7.07876 2.69057 -120.86084 917.96574
|
|
MELTING PROCESS: loop number 30 T-loop= 1016.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1016.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 5.00841 1.80413 0.04997
|
|
force_rgl> df(natom) -1.94147 3.72124 -0.80472
|
|
7255.0000 -128.66464 -121.19494 7.46971 2.70194 -120.69843 999.29539
|
|
7260.0000 -127.85763 -119.82215 8.03548 2.67175 -121.12969 996.65001
|
|
7265.0000 -128.41544 -121.77848 6.63696 2.70285 -120.68537 1020.30132
|
|
7270.0000 -127.07089 -121.20001 5.87089 2.55868 -122.74517 904.51602
|
|
7275.0000 -126.46740 -119.34640 7.12100 2.72403 -120.38291 1015.26007
|
|
7280.0000 -128.17221 -119.78984 8.38237 2.83603 -118.78277 1092.20578
|
|
7285.0000 -126.73121 -118.73142 7.99978 2.75074 -120.00131 1029.95164
|
|
7290.0000 -127.23448 -120.32805 6.90643 2.74871 -120.03019 1054.09023
|
|
7295.0000 -128.25109 -121.14742 7.10366 2.77132 -119.70718 1071.94632
|
|
7300.0000 -126.97227 -119.52411 7.44816 2.67324 -121.10842 977.78883
|
|
7305.0000 -128.00354 -121.10911 6.89442 2.76838 -119.74924 1054.49257
|
|
7310.0000 -126.66836 -118.42722 8.24114 2.74018 -120.15211 1026.62147
|
|
7315.0000 -124.41147 -116.72433 7.68714 2.91594 -117.64112 1203.86932
|
|
7320.0000 -128.62237 -121.15261 7.46976 2.84944 -118.59121 1119.38556
|
|
7325.0000 -127.91942 -121.94168 5.97774 2.66657 -121.20381 970.89480
|
|
7330.0000 -126.33631 -119.22779 7.10852 2.71178 -120.55793 1041.75853
|
|
7335.0000 -128.13197 -119.74764 8.38433 2.73906 -120.16815 1049.54657
|
|
7340.0000 -127.70642 -121.77985 5.92657 2.67357 -121.10377 986.33443
|
|
7345.0000 -127.71550 -120.19239 7.52311 2.64996 -121.44105 950.35313
|
|
7350.0000 -125.91862 -119.36848 6.55014 2.77435 -119.66390 1064.00859
|
|
7355.0000 -126.64324 -118.50933 8.13391 2.78916 -119.45238 1062.83644
|
|
7360.0000 -125.74603 -119.36539 6.38064 2.83697 -118.76925 1091.48731
|
|
7365.0000 -128.58181 -122.17611 6.40570 2.70794 -120.61279 1013.99730
|
|
7370.0000 -127.81009 -120.69280 7.11729 2.58135 -122.42122 915.44753
|
|
7375.0000 -126.93405 -119.90165 7.03240 2.76226 -119.83664 1023.63847
|
|
7380.0000 -128.26412 -120.92208 7.34204 2.69086 -120.85676 1003.60696
|
|
7385.0000 -126.46187 -120.82644 5.63543 2.66764 -121.18850 987.99696
|
|
7390.0000 -127.90745 -120.90516 7.00228 2.71819 -120.46622 1021.52405
|
|
7395.0000 -127.63625 -119.87359 7.76266 2.74895 -120.02686 1053.96950
|
|
7400.0000 -126.33790 -119.10575 7.23215 2.73306 -120.25377 1029.67452
|
|
7405.0000 -127.51108 -119.94755 7.56353 2.72566 -120.35955 1064.04789
|
|
7410.0000 -129.37838 -121.31424 8.06414 2.66449 -121.23350 967.62151
|
|
7415.0000 -128.36548 -121.88258 6.48290 2.62952 -121.73309 973.02286
|
|
7420.0000 -128.56519 -122.09186 6.47332 2.62771 -121.75893 960.37516
|
|
7425.0000 -127.60233 -121.21200 6.39033 2.63301 -121.68319 963.62140
|
|
7430.0000 -129.01878 -120.22650 8.79228 2.71360 -120.53187 1014.99572
|
|
7435.0000 -127.18535 -120.40574 6.77961 2.67070 -121.14469 961.83457
|
|
7440.0000 -129.33505 -121.66129 7.67376 2.67827 -121.03667 1002.10345
|
|
7445.0000 -126.70036 -119.42495 7.27540 2.71550 -120.50478 1014.70180
|
|
7450.0000 -126.41302 -119.20482 7.20820 2.80047 -119.29073 1069.89808
|
|
7455.0000 -128.55532 -120.60753 7.94779 2.76514 -119.79548 1056.23581
|
|
7460.0000 -127.95034 -121.19735 6.75299 2.65747 -121.33381 966.57738
|
|
7465.0000 -128.94199 -121.72583 7.21616 2.66668 -121.20218 990.56005
|
|
7470.0000 -126.97008 -120.46719 6.50290 2.66841 -121.17752 1015.31414
|
|
7475.0000 -128.04149 -120.86374 7.17775 2.71639 -120.49196 1020.77939
|
|
7480.0000 -128.88068 -120.12737 8.75331 2.72968 -120.30219 1051.58682
|
|
7485.0000 -129.70394 -122.13896 7.56498 2.62988 -121.72788 970.13284
|
|
7490.0000 -128.07130 -121.15175 6.91955 2.61893 -121.88436 926.69760
|
|
7495.0000 -126.52675 -119.72865 6.79809 2.65162 -121.41727 935.00484
|
|
7500.0000 -127.99583 -120.48614 7.50970 2.69965 -120.73110 1017.10344
|
|
MELTING PROCESS: loop number 31 T-loop= 1041.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1041.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.68789 0.54252 2.38191
|
|
force_rgl> df(natom) -1.84879 -1.78929 -0.48014
|
|
7505.0000 -128.09746 -120.79246 7.30500 2.65744 -121.33425 994.14236
|
|
7510.0000 -126.35812 -118.01497 8.34315 2.75101 -119.99741 1047.40197
|
|
7515.0000 -127.40762 -119.87919 7.52843 2.83564 -118.78838 1074.92506
|
|
7520.0000 -125.69299 -117.93469 7.75830 2.87806 -118.18231 1124.54639
|
|
7525.0000 -127.38896 -119.51909 7.86987 2.82130 -118.99314 1079.87800
|
|
7530.0000 -126.76780 -118.54506 8.22274 2.84258 -118.68913 1104.07256
|
|
7535.0000 -126.38431 -118.99460 7.38971 2.79143 -119.41998 1096.67654
|
|
7540.0000 -126.87725 -119.20667 7.67058 2.75149 -119.99060 1047.86517
|
|
7545.0000 -126.63944 -120.20075 6.43869 2.76986 -119.72805 1027.35685
|
|
7550.0000 -127.10120 -120.14692 6.95428 2.69608 -120.78219 987.20662
|
|
7555.0000 -129.03950 -122.19763 6.84188 2.63956 -121.58957 993.81766
|
|
7560.0000 -128.18193 -122.41780 5.76413 2.56705 -122.62552 895.67158
|
|
7565.0000 -128.18706 -119.14407 9.04299 2.69084 -120.85701 1001.46620
|
|
7570.0000 -126.17514 -118.66817 7.50696 2.78184 -119.55690 1032.85349
|
|
7575.0000 -127.20986 -120.69014 6.51972 2.76412 -119.81016 1036.36040
|
|
7580.0000 -127.43934 -120.76162 6.67772 2.75483 -119.94280 1048.66215
|
|
7585.0000 -126.41441 -119.51010 6.90432 2.72553 -120.36145 1016.99393
|
|
7590.0000 -128.02495 -119.39865 8.62630 2.75184 -119.98552 1038.79533
|
|
7595.0000 -127.35486 -119.76930 7.58556 2.80183 -119.27141 1077.13010
|
|
7600.0000 -127.71073 -120.24088 7.46985 2.74290 -120.11325 1014.57242
|
|
7605.0000 -127.62264 -119.72248 7.90016 2.77673 -119.62992 1073.68865
|
|
7610.0000 -128.42459 -120.76021 7.66438 2.77187 -119.69941 1047.17200
|
|
7615.0000 -126.98923 -119.96926 7.01997 2.72771 -120.33026 1040.93200
|
|
7620.0000 -126.21588 -117.75364 8.46224 2.84934 -118.59264 1115.79206
|
|
7625.0000 -126.33177 -118.48441 7.84736 2.86238 -118.40636 1126.20361
|
|
7630.0000 -127.81310 -121.10414 6.70896 2.75868 -119.88778 1055.87042
|
|
7635.0000 -128.90808 -120.28451 8.62357 2.67524 -121.07993 1014.84109
|
|
7640.0000 -126.97564 -119.73522 7.24043 2.76256 -119.83241 1070.90405
|
|
7645.0000 -128.16300 -120.24293 7.92007 2.75295 -119.96972 1053.37892
|
|
7650.0000 -127.24934 -119.31791 7.93143 2.74802 -120.04014 1003.70371
|
|
7655.0000 -127.36426 -119.35087 8.01339 2.80508 -119.22491 1097.57102
|
|
7660.0000 -126.62939 -118.78298 7.84641 2.80857 -119.17510 1108.24762
|
|
7665.0000 -126.43538 -120.00508 6.43030 2.79389 -119.38485 1061.95677
|
|
7670.0000 -125.33283 -118.25970 7.07313 2.78338 -119.53487 1057.49242
|
|
7675.0000 -126.66534 -119.72785 6.93748 2.81145 -119.13396 1047.51748
|
|
7680.0000 -125.61827 -117.74826 7.87001 2.78412 -119.52434 1075.75882
|
|
7685.0000 -125.88405 -119.37167 6.51238 2.86831 -118.32161 1093.01523
|
|
7690.0000 -127.60889 -120.74882 6.86007 2.73008 -120.29640 1028.61397
|
|
7695.0000 -127.68567 -121.34162 6.34405 2.70093 -120.71291 1014.06105
|
|
7700.0000 -127.43702 -121.07772 6.35930 2.70136 -120.70673 1019.65361
|
|
7705.0000 -126.00667 -117.49968 8.50699 2.78179 -119.55771 1031.92476
|
|
7710.0000 -126.88011 -119.86585 7.01426 2.80243 -119.26278 1105.49897
|
|
7715.0000 -126.38128 -118.56086 7.82041 2.78880 -119.45744 1095.44050
|
|
7720.0000 -126.68469 -118.96712 7.71757 2.80505 -119.22537 1102.11362
|
|
7725.0000 -128.14325 -120.18071 7.96254 2.80461 -119.23168 1043.51395
|
|
7730.0000 -127.27204 -120.26022 7.01182 2.73819 -120.18053 1053.73143
|
|
7735.0000 -126.72237 -119.41293 7.30944 2.72858 -120.31784 1005.70177
|
|
7740.0000 -127.31140 -119.24550 8.06590 2.81363 -119.10274 1101.69155
|
|
7745.0000 -127.40876 -119.87513 7.53363 2.83479 -118.80052 1084.64805
|
|
7750.0000 -125.42466 -117.03985 8.38481 2.88003 -118.15409 1114.44219
|
|
MELTING PROCESS: loop number 32 T-loop= 1066.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1066.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.18151 1.49256 0.96024
|
|
force_rgl> df(natom) 6.28189 3.83853 -5.76798
|
|
7755.0000 -125.24985 -116.45974 8.79011 2.98598 -116.64046 1143.58325
|
|
7760.0000 -126.88485 -119.20736 7.67749 2.82951 -118.87586 1076.32787
|
|
7765.0000 -127.93751 -120.57488 7.36264 2.72989 -120.29917 1047.62336
|
|
7770.0000 -127.38954 -119.52762 7.86191 2.79892 -119.31293 1054.99603
|
|
7775.0000 -126.69484 -120.10153 6.59331 2.78155 -119.56105 1044.56939
|
|
7780.0000 -126.35786 -117.71402 8.64384 2.79938 -119.30636 1080.93582
|
|
7785.0000 -127.40422 -119.46941 7.93480 2.81180 -119.12895 1103.40320
|
|
7790.0000 -127.19014 -120.37309 6.81705 2.73014 -120.29551 1055.47428
|
|
7795.0000 -127.68159 -118.97294 8.70866 2.76786 -119.75667 1064.36297
|
|
7800.0000 -127.67918 -120.96268 6.71650 2.69281 -120.82890 963.56422
|
|
7805.0000 -129.13820 -120.95330 8.18490 2.73118 -120.28072 1034.74728
|
|
7810.0000 -126.97549 -118.82247 8.15302 2.79254 -119.40408 1103.21149
|
|
7815.0000 -128.39385 -120.11003 8.28382 2.74762 -120.04584 1040.96270
|
|
7820.0000 -126.56241 -118.95208 7.61033 2.76561 -119.78886 1066.60171
|
|
7825.0000 -126.87201 -118.17272 8.69930 2.83567 -118.78788 1094.27149
|
|
7830.0000 -126.00696 -118.51850 7.48845 2.90822 -117.75138 1131.88232
|
|
7835.0000 -125.95117 -118.99271 6.95846 2.80326 -119.25089 1055.71081
|
|
7840.0000 -127.09865 -119.89487 7.20378 2.78058 -119.57493 1022.88436
|
|
7845.0000 -127.27360 -120.12841 7.14519 2.79033 -119.43569 1066.00359
|
|
7850.0000 -126.26258 -120.18536 6.07721 2.72837 -120.32081 1011.86639
|
|
7855.0000 -126.29798 -119.86527 6.43271 2.74745 -120.04826 1037.83006
|
|
7860.0000 -127.84953 -120.29081 7.55872 2.74114 -120.13839 1043.62850
|
|
7865.0000 -127.56179 -120.55412 7.00767 2.72655 -120.34682 1017.17827
|
|
7870.0000 -128.20111 -121.24717 6.95394 2.72131 -120.42170 1053.52099
|
|
7875.0000 -126.18243 -119.52745 6.65498 2.73778 -120.18642 1020.83471
|
|
7880.0000 -127.22907 -120.47447 6.75460 2.73431 -120.23593 1008.53931
|
|
7885.0000 -127.06176 -121.57837 5.48339 2.70113 -120.71000 1012.91998
|
|
7890.0000 -128.25819 -121.56766 6.69052 2.65333 -121.39287 955.17989
|
|
7895.0000 -127.31078 -120.39880 6.91198 2.73205 -120.26824 1040.65110
|
|
7900.0000 -127.28113 -118.79330 8.48783 2.77468 -119.65924 1063.68920
|
|
7905.0000 -127.67804 -119.17255 8.50550 2.79627 -119.35080 1087.21302
|
|
7910.0000 -125.51202 -118.79483 6.71720 2.76950 -119.73321 1039.99435
|
|
7915.0000 -125.64573 -117.89139 7.75434 2.85691 -118.48443 1088.09663
|
|
7920.0000 -126.00378 -116.69783 9.30596 2.92835 -117.46381 1185.25631
|
|
7925.0000 -127.12885 -119.11063 8.01823 2.88768 -118.04486 1158.04536
|
|
7930.0000 -126.82980 -118.97507 7.85474 2.84775 -118.61530 1079.72204
|
|
7935.0000 -126.97412 -120.28293 6.69119 2.74490 -120.08463 1058.73093
|
|
7940.0000 -125.87261 -118.16755 7.70506 2.83546 -118.79096 1123.83577
|
|
7945.0000 -126.41581 -118.45833 7.95748 2.83611 -118.78154 1119.27285
|
|
7950.0000 -127.13467 -119.25571 7.87896 2.81957 -119.01792 1082.79215
|
|
7955.0000 -128.17184 -119.15497 9.01687 2.85099 -118.56903 1146.07087
|
|
7960.0000 -125.88836 -118.45901 7.42935 2.74872 -120.03018 1044.60060
|
|
7965.0000 -125.75468 -117.61831 8.13637 2.88700 -118.05457 1147.64032
|
|
7970.0000 -126.04849 -117.88750 8.16099 2.89316 -117.96655 1112.22675
|
|
7975.0000 -127.40769 -120.54362 6.86406 2.83965 -118.73098 1121.06113
|
|
7980.0000 -126.18054 -118.20386 7.97668 2.78995 -119.44112 1039.57124
|
|
7985.0000 -125.82066 -116.51328 9.30738 2.92311 -117.53869 1160.92583
|
|
7990.0000 -127.60719 -119.03121 8.57598 2.88720 -118.05172 1159.23939
|
|
7995.0000 -127.82200 -120.03735 7.78465 2.74628 -120.06499 1054.38386
|
|
8000.0000 -127.47827 -120.42616 7.05211 2.66039 -121.29203 973.95222
|
|
MELTING PROCESS: loop number 33 T-loop= 1091.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1091.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.56996 -2.99043 -0.58320
|
|
force_rgl> df(natom) -5.03947 -1.84658 1.20717
|
|
8005.0000 -127.01457 -120.25001 6.76456 2.77845 -119.60534 1049.17598
|
|
8010.0000 -126.38426 -120.05303 6.33123 2.84072 -118.71580 1055.13341
|
|
8015.0000 -126.28657 -119.70758 6.57899 2.78057 -119.57507 1052.06200
|
|
8020.0000 -125.88723 -119.18070 6.70653 2.77954 -119.58987 1061.23778
|
|
8025.0000 -125.57650 -118.74073 6.83577 2.79383 -119.38565 1032.14421
|
|
8030.0000 -126.75243 -118.30921 8.44322 2.85470 -118.51603 1117.72310
|
|
8035.0000 -126.44896 -119.85377 6.59519 2.83322 -118.82291 1103.76838
|
|
8040.0000 -127.57264 -120.18744 7.38520 2.71970 -120.44476 1049.65244
|
|
8045.0000 -127.86379 -120.23569 7.62811 2.69563 -120.78863 1037.35951
|
|
8050.0000 -127.77629 -120.44166 7.33463 2.72796 -120.32671 1037.59097
|
|
8055.0000 -127.31727 -118.86010 8.45717 2.74729 -120.05061 1035.45913
|
|
8060.0000 -127.15216 -119.45950 7.69267 2.84026 -118.72224 1104.85976
|
|
8065.0000 -126.60249 -118.83893 7.76356 2.85513 -118.50991 1127.79622
|
|
8070.0000 -128.99960 -120.60788 8.39172 2.77212 -119.69586 1057.16172
|
|
8075.0000 -126.55234 -119.44798 7.10435 2.73577 -120.21516 1001.72189
|
|
8080.0000 -125.25545 -117.86405 7.39140 2.83940 -118.73455 1112.49105
|
|
8085.0000 -124.96064 -116.56042 8.40022 2.92575 -117.50100 1163.84821
|
|
8090.0000 -124.93750 -117.22751 7.70999 2.96370 -116.95873 1149.21978
|
|
8095.0000 -126.18299 -118.93909 7.24391 2.81251 -119.11881 1053.16033
|
|
8100.0000 -125.69011 -117.87390 7.81621 2.87283 -118.25695 1091.88093
|
|
8105.0000 -127.82879 -119.92446 7.90433 2.84082 -118.71428 1074.28149
|
|
8110.0000 -127.29696 -119.72947 7.56749 2.79025 -119.43677 1066.03789
|
|
8115.0000 -128.96314 -120.50538 8.45776 2.74324 -120.10844 1042.02050
|
|
8120.0000 -126.72202 -118.93299 7.78903 2.75058 -120.00358 1038.81884
|
|
8125.0000 -126.55057 -119.64181 6.90875 2.82228 -118.97925 1098.15805
|
|
8130.0000 -125.21888 -118.34409 6.87479 2.84491 -118.65593 1090.95037
|
|
8135.0000 -126.48244 -118.24986 8.23258 2.90813 -117.75264 1182.61928
|
|
8140.0000 -126.11911 -118.91505 7.20406 2.89040 -118.00603 1167.18660
|
|
8145.0000 -127.97306 -120.64646 7.32660 2.79627 -119.35074 1091.43958
|
|
8150.0000 -126.48955 -117.79047 8.69908 2.80026 -119.29374 1068.32888
|
|
8155.0000 -125.61335 -118.35656 7.25679 2.90829 -117.75046 1161.82500
|
|
8160.0000 -127.09759 -119.26318 7.83442 2.81837 -119.03502 1080.37508
|
|
8165.0000 -126.16197 -118.92502 7.23696 2.79222 -119.40862 1085.63405
|
|
8170.0000 -126.36757 -119.65850 6.70907 2.82162 -118.98860 1068.63856
|
|
8175.0000 -126.74156 -120.23958 6.50198 2.79676 -119.34378 1086.36113
|
|
8180.0000 -126.93898 -119.75831 7.18066 2.77745 -119.61962 1073.57898
|
|
8185.0000 -126.45987 -119.48897 6.97090 2.79041 -119.43447 1059.08311
|
|
8190.0000 -126.29534 -119.19341 7.10193 2.82259 -118.97477 1134.83432
|
|
8195.0000 -127.05023 -118.41573 8.63449 2.76479 -119.80056 1065.10250
|
|
8200.0000 -126.97586 -119.14446 7.83140 2.86754 -118.33264 1146.34700
|
|
8205.0000 -127.61163 -120.30311 7.30853 2.80803 -119.18277 1114.97733
|
|
8210.0000 -126.73128 -119.18941 7.54187 2.76201 -119.84027 1013.80063
|
|
8215.0000 -127.76329 -120.35676 7.40654 2.81409 -119.09626 1091.70739
|
|
8220.0000 -125.57493 -117.85202 7.72291 2.79292 -119.39866 1089.76246
|
|
8225.0000 -125.47350 -118.58494 6.88856 2.82909 -118.88193 1103.54794
|
|
8230.0000 -126.58855 -119.56676 7.02180 2.81287 -119.11355 1081.95552
|
|
8235.0000 -126.28001 -119.66163 6.61838 2.78257 -119.54654 1043.14289
|
|
8240.0000 -126.52506 -118.80529 7.71977 2.76892 -119.74152 1037.83786
|
|
8245.0000 -127.51504 -119.80331 7.71174 2.87126 -118.27939 1150.09400
|
|
8250.0000 -127.71682 -121.07056 6.64627 2.77340 -119.67747 1039.26138
|
|
MELTING PROCESS: loop number 34 T-loop= 1116.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1116.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.46517 1.94249 1.79650
|
|
force_rgl> df(natom) -2.14135 4.29209 -0.45159
|
|
8255.0000 -125.44585 -118.11783 7.32802 2.84687 -118.62793 1098.50818
|
|
8260.0000 -124.41223 -117.50571 6.90651 2.91583 -117.64266 1169.21181
|
|
8265.0000 -127.64932 -119.94421 7.70511 2.88359 -118.10325 1131.72970
|
|
8270.0000 -127.18101 -119.53996 7.64106 2.68079 -121.00057 991.71521
|
|
8275.0000 -126.22532 -117.94946 8.27586 2.83679 -118.77188 1124.73618
|
|
8280.0000 -123.74486 -116.91836 6.82651 2.91270 -117.68740 1158.74722
|
|
8285.0000 -125.74784 -118.02323 7.72461 2.94865 -117.17379 1140.87230
|
|
8290.0000 -124.29143 -118.36132 5.93010 2.85821 -118.46591 1126.22988
|
|
8295.0000 -126.51335 -118.13355 8.37980 2.89012 -118.00998 1140.58938
|
|
8300.0000 -128.12812 -119.22325 8.90488 2.83805 -118.75394 1082.13406
|
|
8305.0000 -127.18760 -118.74109 8.44651 2.79090 -119.42745 1064.71884
|
|
8310.0000 -125.72277 -117.54037 8.18240 2.90657 -117.77504 1131.96374
|
|
8315.0000 -125.92128 -118.76025 7.16103 2.93109 -117.42473 1196.58736
|
|
8320.0000 -124.38563 -117.62773 6.75790 2.94382 -117.24279 1153.74519
|
|
8325.0000 -125.92501 -118.23901 7.68601 2.88291 -118.11296 1151.02799
|
|
8330.0000 -126.07908 -117.90518 8.17390 2.89404 -117.95396 1124.42453
|
|
8335.0000 -127.26552 -118.89378 8.37174 2.89220 -117.98025 1129.85569
|
|
8340.0000 -125.90936 -119.04057 6.86879 2.74812 -120.03873 1036.99471
|
|
8345.0000 -124.85152 -116.85014 8.00138 2.87491 -118.22728 1158.92582
|
|
8350.0000 -125.38095 -119.04784 6.33311 2.97369 -116.81606 1201.60072
|
|
8355.0000 -126.12995 -118.65835 7.47160 2.82752 -118.90436 1112.03078
|
|
8360.0000 -124.50955 -116.84153 7.66802 2.92451 -117.51865 1151.98905
|
|
8365.0000 -125.82621 -119.01766 6.80855 2.92892 -117.45572 1145.46408
|
|
8370.0000 -126.37801 -118.55791 7.82010 2.89385 -117.95665 1138.77292
|
|
8375.0000 -125.45177 -117.10253 8.34924 2.91767 -117.61640 1124.97568
|
|
8380.0000 -124.90821 -117.16386 7.74434 2.90421 -117.80876 1114.59666
|
|
8385.0000 -125.54911 -117.54899 8.00012 2.92700 -117.48311 1138.34808
|
|
8390.0000 -127.58109 -118.94455 8.63654 2.88374 -118.10109 1146.20923
|
|
8395.0000 -125.83145 -117.94151 7.88994 2.83523 -118.79415 1096.67425
|
|
8400.0000 -127.39640 -119.04204 8.35436 2.84586 -118.64227 1097.57049
|
|
8405.0000 -125.57814 -117.78197 7.79616 2.85965 -118.44534 1130.59675
|
|
8410.0000 -127.19406 -118.57113 8.62293 2.82488 -118.94200 1055.38217
|
|
8415.0000 -127.46603 -118.56357 8.90246 2.86957 -118.30358 1127.56279
|
|
8420.0000 -124.64156 -116.93341 7.70814 2.96349 -116.96183 1178.32962
|
|
8425.0000 -124.94456 -117.61886 7.32570 2.94239 -117.26316 1191.02105
|
|
8430.0000 -124.14207 -117.08431 7.05776 2.93949 -117.30466 1162.66839
|
|
8435.0000 -125.54841 -118.16853 7.37988 2.91153 -117.70414 1132.65598
|
|
8440.0000 -124.92910 -118.14100 6.78810 2.83745 -118.76241 1120.05452
|
|
8445.0000 -125.97456 -117.78134 8.19323 2.88401 -118.09729 1172.70108
|
|
8450.0000 -126.94006 -119.72333 7.21673 2.84906 -118.59655 1114.54472
|
|
8455.0000 -126.88043 -119.21332 7.66711 2.79124 -119.42271 1056.66720
|
|
8460.0000 -126.20979 -119.07187 7.13792 2.78757 -119.47506 1108.43801
|
|
8465.0000 -125.56311 -118.36306 7.20005 2.87759 -118.18906 1182.50233
|
|
8470.0000 -126.74801 -119.70272 7.04529 2.82139 -118.99187 1082.28158
|
|
8475.0000 -126.51891 -117.88721 8.63170 2.77112 -119.71005 1023.35882
|
|
8480.0000 -126.35086 -119.45985 6.89101 2.85459 -118.51765 1128.11490
|
|
8485.0000 -127.20330 -119.62499 7.57830 2.80589 -119.21337 1102.70508
|
|
8490.0000 -127.06822 -118.84258 8.22564 2.76518 -119.79501 1069.70807
|
|
8495.0000 -127.75291 -120.82960 6.92331 2.77945 -119.59113 1113.03278
|
|
8500.0000 -128.10926 -120.55864 7.55062 2.67931 -121.02170 993.14129
|
|
MELTING PROCESS: loop number 35 T-loop= 1141.0000000000000
|
|
main_MD> interactions number 35 at Temperature= 1141.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.73264 0.67026 -2.89207
|
|
force_rgl> df(natom) -2.96127 -2.46437 0.59181
|
|
8505.0000 -126.44726 -118.85582 7.59144 2.81540 -119.07753 1117.82503
|
|
8510.0000 -125.58934 -117.15468 8.43467 2.90219 -117.83757 1174.30536
|
|
8515.0000 -126.76228 -119.09056 7.67172 2.83661 -118.77446 1087.01747
|
|
8520.0000 -126.78342 -119.10159 7.68184 2.79115 -119.42397 1115.41821
|
|
8525.0000 -126.56975 -120.09241 6.47734 2.74486 -120.08521 1040.93708
|
|
8530.0000 -126.62730 -120.55929 6.06801 2.69262 -120.83155 1002.12611
|
|
8535.0000 -127.26048 -119.66636 7.59412 2.70418 -120.66648 1031.79452
|
|
8540.0000 -125.92019 -118.38505 7.53514 2.75574 -119.92988 1024.67321
|
|
8545.0000 -125.84114 -119.10232 6.73883 2.82353 -118.96130 1105.28608
|
|
8550.0000 -125.01864 -116.38456 8.63408 2.91971 -117.58718 1170.73066
|
|
8555.0000 -125.00105 -117.54298 7.45806 3.03513 -115.93821 1211.47823
|
|
8560.0000 -125.67563 -119.34169 6.33394 2.92379 -117.52896 1132.00604
|
|
8565.0000 -126.09883 -119.87303 6.22579 2.79000 -119.44038 1033.06044
|
|
8570.0000 -126.60290 -118.74797 7.85494 2.81503 -119.08271 1134.01865
|
|
8575.0000 -128.08960 -118.34867 9.74093 2.87470 -118.23023 1161.58550
|
|
8580.0000 -127.05061 -118.76769 8.28292 2.86162 -118.41722 1145.05594
|
|
8585.0000 -126.72082 -118.14752 8.57330 2.89947 -117.87633 1131.39238
|
|
8590.0000 -126.48757 -118.63687 7.85070 2.81303 -119.11129 1091.68783
|
|
8595.0000 -126.68486 -118.78128 7.90357 2.82260 -118.97459 1114.85299
|
|
8600.0000 -125.74730 -118.94495 6.80235 2.82963 -118.87424 1096.92536
|
|
8605.0000 -127.23334 -120.91265 6.32068 2.76695 -119.76971 1038.25927
|
|
8610.0000 -127.17643 -119.08496 8.09147 2.74496 -120.08389 1057.23914
|
|
8615.0000 -126.90236 -120.06440 6.83796 2.85594 -118.49828 1106.92701
|
|
8620.0000 -127.14320 -119.68571 7.45749 2.72196 -120.41238 1024.77560
|
|
8625.0000 -125.30904 -118.07472 7.23432 2.86445 -118.37675 1128.55327
|
|
8630.0000 -128.32824 -120.19866 8.12958 2.80465 -119.23109 1080.36646
|
|
8635.0000 -126.61986 -120.25214 6.36772 2.82127 -118.99366 1096.42074
|
|
8640.0000 -124.73141 -117.29432 7.43709 2.85355 -118.53239 1092.97938
|
|
8645.0000 -124.04476 -114.93348 9.11128 3.03445 -115.94801 1232.28641
|
|
8650.0000 -124.48560 -116.23810 8.24750 3.02431 -116.09280 1214.43062
|
|
8655.0000 -124.85823 -116.87785 7.98038 3.05878 -115.60038 1210.20527
|
|
8660.0000 -125.68628 -118.09030 7.59598 2.89234 -117.97831 1148.99199
|
|
8665.0000 -124.36359 -116.29932 8.06426 2.85296 -118.54083 1101.30062
|
|
8670.0000 -126.44567 -118.71497 7.73071 2.87016 -118.29515 1166.83445
|
|
8675.0000 -126.96580 -118.38543 8.58037 2.82764 -118.90256 1097.94673
|
|
8680.0000 -127.05138 -118.94494 8.10644 2.86379 -118.38616 1145.64273
|
|
8685.0000 -127.50439 -117.88489 9.61949 2.82461 -118.94587 1141.91795
|
|
8690.0000 -126.75835 -117.71753 9.04082 2.86625 -118.35097 1160.19193
|
|
8695.0000 -125.34393 -118.25113 7.09281 2.90800 -117.75452 1177.17655
|
|
8700.0000 -126.96443 -118.91141 8.05302 2.89585 -117.92814 1154.31758
|
|
8705.0000 -127.46693 -120.39980 7.06713 2.85197 -118.55501 1119.51315
|
|
8710.0000 -128.74883 -121.81505 6.93378 2.61217 -121.98099 935.61683
|
|
8715.0000 -128.66213 -121.21639 7.44574 2.65521 -121.36609 981.88736
|
|
8720.0000 -126.30685 -119.35581 6.95104 2.70321 -120.68032 1009.62234
|
|
8725.0000 -129.26600 -121.75770 7.50831 2.78308 -119.53922 1107.32432
|
|
8730.0000 -127.20775 -120.03801 7.16974 2.67311 -121.11026 967.49046
|
|
8735.0000 -129.08718 -120.88759 8.19960 2.68034 -121.00709 1015.47978
|
|
8740.0000 -126.72073 -120.02912 6.69161 2.72681 -120.34307 1019.77372
|
|
8745.0000 -126.28575 -118.74059 7.54517 2.76246 -119.83385 1058.65388
|
|
8750.0000 -124.39546 -116.17005 8.22541 2.94755 -117.18947 1223.69895
|
|
MELTING PROCESS: loop number 36 T-loop= 1166.0000000000000
|
|
main_MD> interactions number 36 at Temperature= 1166.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.12112 -1.41071 -2.04103
|
|
force_rgl> df(natom) -0.14692 -0.93689 -0.42478
|
|
8755.0000 -124.34600 -116.50551 7.84048 3.01838 -116.17751 1203.71208
|
|
8760.0000 -126.70660 -118.32507 8.38153 2.94950 -117.16169 1231.39384
|
|
8765.0000 -127.99266 -118.95698 9.03568 2.83152 -118.84713 1108.72783
|
|
8770.0000 -125.12164 -118.30720 6.81445 2.80586 -119.21381 1062.54299
|
|
8775.0000 -126.79690 -119.68975 7.10716 2.84629 -118.63612 1116.91764
|
|
8780.0000 -126.61735 -119.62721 6.99014 2.74828 -120.03636 1044.84464
|
|
8785.0000 -126.02645 -117.49133 8.53512 2.85351 -118.53308 1085.48947
|
|
8790.0000 -125.58533 -116.39550 9.18983 2.95850 -117.03313 1164.80411
|
|
8795.0000 -124.62882 -115.12930 9.49952 2.97985 -116.72802 1232.24968
|
|
8800.0000 -126.64820 -119.02684 7.62136 2.93274 -117.40109 1168.43737
|
|
8805.0000 -126.35795 -120.02730 6.33066 2.78122 -119.56585 1038.69736
|
|
8810.0000 -125.61902 -118.13653 7.48249 2.88667 -118.05921 1155.84000
|
|
8815.0000 -125.66134 -115.68598 9.97535 2.96916 -116.88073 1207.02600
|
|
8820.0000 -126.72291 -117.40619 9.31671 3.00210 -116.41017 1186.69071
|
|
8825.0000 -125.41256 -117.08770 8.32486 2.92408 -117.52479 1164.39838
|
|
8830.0000 -124.77337 -117.03079 7.74258 2.89909 -117.88186 1158.72965
|
|
8835.0000 -126.77525 -118.30544 8.46982 2.85858 -118.46062 1143.71326
|
|
8840.0000 -125.96595 -117.76701 8.19894 2.90678 -117.77199 1170.03954
|
|
8845.0000 -127.20699 -120.21100 6.99599 2.83008 -118.86774 1078.09159
|
|
8850.0000 -126.82048 -119.34073 7.47974 2.76645 -119.77677 1075.53155
|
|
8855.0000 -129.19498 -122.50708 6.68790 2.65894 -121.31283 981.46213
|
|
8860.0000 -127.08302 -119.35376 7.72927 2.67559 -121.07490 989.17091
|
|
8865.0000 -126.40561 -118.36858 8.03702 2.83267 -118.83074 1079.34609
|
|
8870.0000 -125.75908 -117.14216 8.61692 2.90809 -117.75329 1165.26727
|
|
8875.0000 -125.24314 -115.53513 9.70801 3.01578 -116.21480 1248.48852
|
|
8880.0000 -125.62530 -115.71378 9.91152 3.02451 -116.08998 1251.37920
|
|
8885.0000 -125.49613 -117.87577 7.62036 2.98839 -116.60600 1255.64095
|
|
8890.0000 -128.04335 -117.87105 10.17230 2.91557 -117.64640 1156.81328
|
|
8895.0000 -127.33873 -118.22211 9.11662 2.97756 -116.76079 1198.45579
|
|
8900.0000 -126.37869 -118.34011 8.03857 2.89168 -117.98765 1131.68761
|
|
8905.0000 -125.18279 -117.90857 7.27422 2.85046 -118.57663 1114.92247
|
|
8910.0000 -125.15453 -117.03954 8.11499 2.90464 -117.80257 1173.42527
|
|
8915.0000 -126.71090 -118.03921 8.67169 2.92827 -117.46490 1154.14943
|
|
8920.0000 -124.09155 -115.33388 8.75767 2.92106 -117.56790 1127.43749
|
|
8925.0000 -126.36929 -118.55543 7.81386 2.97082 -116.85704 1159.63194
|
|
8930.0000 -126.70075 -118.95865 7.74210 2.87650 -118.20457 1121.76759
|
|
8935.0000 -127.67328 -118.83880 8.83449 2.81239 -119.12043 1095.10587
|
|
8940.0000 -127.61219 -119.62409 7.98809 2.77861 -119.60303 1054.50874
|
|
8945.0000 -126.47654 -118.92986 7.54668 2.81318 -119.10924 1079.21454
|
|
8950.0000 -124.26207 -116.40710 7.85497 2.91506 -117.65369 1163.57580
|
|
8955.0000 -124.52493 -116.44231 8.08263 2.99349 -116.53323 1205.67566
|
|
8960.0000 -124.55938 -116.60929 7.95009 3.01387 -116.24206 1229.27937
|
|
8965.0000 -126.92695 -119.05448 7.87247 2.86184 -118.41408 1135.36474
|
|
8970.0000 -126.45798 -119.32035 7.13763 2.76228 -119.83645 1052.64476
|
|
8975.0000 -125.92822 -118.18764 7.74059 2.89317 -117.96647 1149.05199
|
|
8980.0000 -124.34198 -116.02125 8.32073 2.96469 -116.94468 1149.18303
|
|
8985.0000 -124.67045 -116.04875 8.62170 2.99437 -116.52058 1180.60811
|
|
8990.0000 -123.29838 -114.37741 8.92097 3.08183 -115.27112 1278.35806
|
|
8995.0000 -123.27412 -114.19811 9.07600 3.12701 -114.62563 1308.67622
|
|
9000.0000 -123.60356 -115.18533 8.41823 3.16658 -114.06027 1349.56634
|
|
MELTING PROCESS: loop number 37 T-loop= 1191.0000000000000
|
|
main_MD> interactions number 37 at Temperature= 1191.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.11481 -1.07121 3.41823
|
|
force_rgl> df(natom) 1.58762 -5.45624 -1.86106
|
|
9005.0000 -124.43694 -115.01505 9.42189 3.05956 -115.58923 1274.92013
|
|
9010.0000 -126.01926 -119.05380 6.96547 2.91434 -117.66395 1188.39541
|
|
9015.0000 -126.93270 -118.80890 8.12380 2.77671 -119.63025 1087.29559
|
|
9020.0000 -125.39261 -116.28687 9.10574 2.95359 -117.10320 1198.54182
|
|
9025.0000 -125.15083 -115.05020 10.10063 3.11301 -114.82569 1326.10931
|
|
9030.0000 -125.75964 -117.42706 8.33257 2.98566 -116.64509 1237.03466
|
|
9035.0000 -126.19271 -117.92193 8.27078 2.93272 -117.40142 1149.33357
|
|
9040.0000 -125.86348 -116.98833 8.87515 2.89582 -117.92851 1164.44522
|
|
9045.0000 -125.59850 -117.70632 7.89217 2.88700 -118.05450 1096.11194
|
|
9050.0000 -124.34974 -115.57336 8.77638 2.93789 -117.32748 1176.56661
|
|
9055.0000 -126.91743 -119.01380 7.90363 2.92982 -117.44281 1193.63848
|
|
9060.0000 -126.61740 -119.60406 7.01335 2.73627 -120.20801 1058.25420
|
|
9065.0000 -126.65565 -118.53718 8.11847 2.82298 -118.96913 1099.30549
|
|
9070.0000 -126.65762 -119.14363 7.51399 2.83026 -118.86523 1112.29541
|
|
9075.0000 -126.09438 -117.43699 8.65739 2.83776 -118.75799 1133.70400
|
|
9080.0000 -125.53936 -118.52372 7.01565 2.86565 -118.35952 1126.47190
|
|
9085.0000 -124.58334 -115.26284 9.32049 2.91398 -117.66910 1146.99785
|
|
9090.0000 -123.09134 -115.06071 8.03063 3.01138 -116.27760 1252.86205
|
|
9095.0000 -124.01697 -116.54305 7.47392 3.11932 -114.73543 1274.88261
|
|
9100.0000 -125.00295 -117.37129 7.63166 2.98845 -116.60524 1269.07510
|
|
9105.0000 -126.75331 -119.20055 7.55276 2.89102 -117.99714 1153.19606
|
|
9110.0000 -126.87344 -118.53546 8.33799 2.83060 -118.86039 1137.82805
|
|
9115.0000 -126.12233 -117.90933 8.21300 2.89692 -117.91282 1178.63238
|
|
9120.0000 -126.43211 -118.54882 7.88329 2.86725 -118.33669 1127.98009
|
|
9125.0000 -124.39749 -117.18867 7.20882 2.90356 -117.81800 1123.32749
|
|
9130.0000 -124.50941 -117.11271 7.39670 2.95152 -117.13276 1211.59090
|
|
9135.0000 -126.63008 -118.14319 8.48689 2.88141 -118.13444 1136.34707
|
|
9140.0000 -127.05926 -118.29899 8.76028 2.88704 -118.05398 1138.31091
|
|
9145.0000 -127.51965 -117.99429 9.52536 2.90404 -117.81108 1157.14767
|
|
9150.0000 -128.32251 -120.19649 8.12602 2.85044 -118.57689 1111.03543
|
|
9155.0000 -125.76607 -117.83769 7.92838 2.73671 -120.20165 1049.72580
|
|
9160.0000 -126.00412 -114.94750 11.05662 2.95291 -117.11289 1187.66650
|
|
9165.0000 -125.01900 -117.63895 7.38006 2.98631 -116.63580 1195.26983
|
|
9170.0000 -126.34186 -117.80318 8.53868 2.94781 -117.18581 1152.20160
|
|
9175.0000 -124.65689 -116.11191 8.54497 3.02972 -116.01553 1243.95186
|
|
9180.0000 -126.58866 -118.90820 7.68046 2.87194 -118.26974 1136.03717
|
|
9185.0000 -124.78487 -116.16137 8.62350 2.98487 -116.65630 1224.72470
|
|
9190.0000 -125.13040 -116.03780 9.09260 3.02924 -116.02239 1236.27660
|
|
9195.0000 -123.68541 -115.52022 8.16520 3.03753 -115.90397 1260.92022
|
|
9200.0000 -124.52803 -116.02301 8.50502 3.08045 -115.29076 1281.34674
|
|
9205.0000 -122.15630 -114.39598 7.76032 3.11826 -114.75070 1298.45267
|
|
9210.0000 -126.07667 -117.52717 8.54950 3.06828 -115.46473 1251.82844
|
|
9215.0000 -124.01707 -115.34584 8.67123 2.98951 -116.59004 1190.46069
|
|
9220.0000 -124.32106 -116.16535 8.15571 2.96502 -116.93996 1228.34101
|
|
9225.0000 -127.92393 -117.52084 10.40308 2.96492 -116.94141 1202.39667
|
|
9230.0000 -123.29612 -114.94104 8.35508 2.98946 -116.59076 1249.75466
|
|
9235.0000 -124.93049 -117.53264 7.39785 3.03906 -115.88212 1274.08665
|
|
9240.0000 -127.21225 -119.46585 7.74640 2.92885 -117.45669 1181.35864
|
|
9245.0000 -126.48894 -118.66494 7.82400 2.85133 -118.56416 1102.59160
|
|
9250.0000 -125.99512 -118.16176 7.83336 2.84855 -118.60382 1107.44676
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 10 [min], 19.3651711 [s].
|
|
main_MD> Deallocating global variables
|