2034 lines
201 KiB
Plaintext
2034 lines
201 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: melting
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Read_input> Process caloric with a T-change of 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [K/ns]
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoMelt_57.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 = 57 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 1800
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main_MD> Size of nv and nvoiz: 57 5700
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main_MD> Size of nv and nvoiz: 57 5700
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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 = 57
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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> 3.7358176035681992E-002 -3.1238160593648513E-002 7.8109627098760920E-004 initial drift of cluster / NP1 for coalescence
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init> 0.30476048928180072 0.28705857379818089 0.29821674975712026 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8565139096546957E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.22325 3.65023 -0.55773
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force_rgl> df(natom) 0.03897 -1.65252 -2.10709
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preparo> THERMALIZATION PROCESS AT 297.98182137651230
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -143.29597008685033 1.7808512853186078 -145.07682137216895 3.6046893528343243E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for melting
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main_MD> Now the computation of EXECUTION TIME starts
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main_MD> Running from loop 1 to 36
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MELTING PROCESS: loop number 1 T-loop= 324.00000000000000
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main_MD> interactions number 1 at Temperature= 324.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.14769 0.12862 0.13208
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force_rgl> df(natom) -1.44129 -2.96837 -1.09908
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5.0000 -144.79440 -142.55075 2.24365 1.71159 -142.79970 296.53071
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10.0000 -144.82207 -142.36393 2.45814 1.74727 -142.27130 329.15954
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15.0000 -144.73070 -142.36438 2.36632 1.73170 -142.50192 316.27387
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20.0000 -144.78426 -142.42341 2.36084 1.72566 -142.59127 308.32802
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25.0000 -144.31227 -142.34607 1.96619 1.74842 -142.25420 334.42769
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30.0000 -144.58405 -142.40492 2.17912 1.73527 -142.44901 321.58765
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35.0000 -144.54222 -142.06986 2.47236 1.73760 -142.41445 322.39205
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40.0000 -144.51692 -142.41287 2.10405 1.74854 -142.25242 330.21315
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45.0000 -144.36745 -142.34237 2.02507 1.74873 -142.24969 328.46436
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50.0000 -145.07483 -142.92079 2.15405 1.71499 -142.74933 297.19462
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55.0000 -144.68102 -141.93456 2.74646 1.73314 -142.48047 316.00191
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60.0000 -144.97044 -142.32279 2.64765 1.74625 -142.28639 332.56359
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65.0000 -144.70773 -142.04982 2.65791 1.74273 -142.33850 323.75700
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70.0000 -144.84295 -142.47161 2.37134 1.75348 -142.17930 336.18530
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75.0000 -144.94177 -142.72444 2.21733 1.73090 -142.51369 310.99849
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80.0000 -144.57815 -142.17085 2.40730 1.73677 -142.42683 312.51706
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85.0000 -144.40523 -142.56734 1.83790 1.74082 -142.36680 313.54506
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90.0000 -144.84806 -142.41366 2.43440 1.73189 -142.49900 304.51006
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95.0000 -144.74081 -142.41204 2.32878 1.72747 -142.56449 301.99949
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100.0000 -144.58914 -142.68737 1.90177 1.73806 -142.40771 307.63083
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105.0000 -144.91727 -142.77505 2.14222 1.70783 -142.85545 281.17370
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110.0000 -144.89803 -142.68743 2.21060 1.71335 -142.77362 292.75093
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115.0000 -144.46688 -141.77181 2.69507 1.72951 -142.53435 301.75661
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120.0000 -144.48202 -142.17492 2.30710 1.78668 -141.68754 354.25190
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125.0000 -145.07000 -142.20573 2.86427 1.76215 -142.05081 338.75458
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130.0000 -144.69526 -142.16409 2.53117 1.74838 -142.25487 335.37074
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135.0000 -144.69057 -141.95095 2.73961 1.77393 -141.87640 353.43087
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140.0000 -144.96772 -142.66309 2.30463 1.74853 -142.25259 330.64653
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145.0000 -144.77386 -142.30501 2.46885 1.74089 -142.36577 319.58752
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150.0000 -144.82330 -142.08902 2.73428 1.74970 -142.23524 338.79121
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155.0000 -144.14749 -141.67321 2.47428 1.77307 -141.88918 364.33168
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160.0000 -143.91790 -141.15796 2.75994 1.79410 -141.57764 376.18270
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165.0000 -144.93586 -142.57223 2.36364 1.77901 -141.80121 357.82853
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170.0000 -145.04023 -142.72335 2.31687 1.71786 -142.70679 301.97222
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175.0000 -145.14508 -142.61542 2.52967 1.71759 -142.71082 298.57145
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180.0000 -144.96944 -142.38895 2.58049 1.72756 -142.56312 309.72390
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185.0000 -144.70888 -142.15517 2.55371 1.76175 -142.05673 344.69998
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190.0000 -144.90474 -142.71257 2.19217 1.74511 -142.30318 317.35054
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195.0000 -144.49470 -142.10440 2.39030 1.74361 -142.32542 319.95188
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200.0000 -144.82750 -142.32528 2.50222 1.76308 -142.03711 338.75573
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205.0000 -144.13921 -141.81733 2.32188 1.76699 -141.97912 341.49237
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210.0000 -144.55682 -142.03048 2.52634 1.76620 -141.99083 340.35529
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215.0000 -144.70944 -142.45034 2.25910 1.73585 -142.44044 318.18534
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220.0000 -144.85291 -142.58179 2.27112 1.72807 -142.55561 314.36291
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225.0000 -145.16847 -142.94684 2.22163 1.70481 -142.90019 290.82305
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230.0000 -145.10940 -142.97830 2.13111 1.71156 -142.80015 293.12639
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235.0000 -144.95953 -142.98110 1.97843 1.69884 -142.98855 281.08404
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240.0000 -144.67757 -142.38289 2.29468 1.71221 -142.79056 295.74659
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245.0000 -144.69869 -142.15955 2.53915 1.73428 -142.46369 318.27082
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250.0000 -144.24571 -141.49459 2.75113 1.77392 -141.87651 350.91483
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MELTING PROCESS: loop number 2 T-loop= 349.00000000000000
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main_MD> interactions number 2 at Temperature= 349.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.08837 3.65163 -2.04463
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force_rgl> df(natom) 1.58492 -2.18545 2.14568
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255.0000 -144.10668 -141.19626 2.91042 1.83718 -140.93953 416.38538
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260.0000 -144.49165 -141.31771 3.17395 1.81734 -141.23347 395.81841
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265.0000 -144.83039 -142.09401 2.73638 1.78289 -141.74373 364.55408
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270.0000 -144.63492 -142.53611 2.09881 1.75138 -142.21043 329.40658
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275.0000 -144.68320 -142.42629 2.25691 1.73237 -142.49194 304.09187
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280.0000 -144.79894 -142.08781 2.71113 1.75796 -142.11288 328.40914
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285.0000 -144.39931 -141.77319 2.62612 1.74970 -142.23533 321.05638
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290.0000 -144.76013 -142.34418 2.41596 1.75176 -142.20469 324.53418
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295.0000 -144.28313 -141.71100 2.57213 1.75666 -142.13219 325.44092
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300.0000 -143.83062 -140.98833 2.84229 1.83564 -140.96241 403.93922
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305.0000 -144.21144 -141.75054 2.46090 1.79058 -141.62985 359.79194
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310.0000 -144.42698 -141.53309 2.89389 1.79248 -141.60170 360.32420
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315.0000 -144.24829 -141.54649 2.70180 1.79102 -141.62327 359.74017
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320.0000 -144.05363 -141.36929 2.68434 1.80322 -141.44257 369.05634
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325.0000 -144.53139 -141.72914 2.80225 1.81115 -141.32516 383.05591
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330.0000 -144.08988 -141.80820 2.28168 1.77328 -141.88597 348.05427
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335.0000 -144.43429 -141.85049 2.58381 1.76107 -142.06691 326.94421
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340.0000 -144.45847 -141.98030 2.47818 1.77611 -141.84407 348.54830
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345.0000 -144.12293 -142.01775 2.10518 1.76751 -141.97148 334.78284
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350.0000 -144.68535 -141.67948 3.00587 1.76752 -141.97129 332.26541
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355.0000 -144.25027 -141.99187 2.25840 1.77458 -141.86672 343.15535
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360.0000 -144.77131 -141.55048 3.22083 1.76928 -141.94522 351.80232
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365.0000 -145.05437 -142.36462 2.68976 1.76323 -142.03494 351.48971
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370.0000 -145.00952 -142.30965 2.69987 1.74576 -142.29366 332.80982
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375.0000 -144.77172 -142.09390 2.67782 1.74229 -142.34496 325.49017
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380.0000 -144.30845 -141.61016 2.69829 1.78495 -141.71317 365.68427
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385.0000 -144.54055 -142.32829 2.21226 1.77399 -141.87544 357.12535
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390.0000 -144.45038 -141.75959 2.69079 1.77065 -141.92492 349.68323
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395.0000 -145.20994 -142.95336 2.25658 1.73892 -142.39487 319.68214
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400.0000 -144.86471 -142.27936 2.58535 1.72078 -142.66361 306.28482
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405.0000 -144.58517 -142.37662 2.20855 1.74076 -142.36768 323.58132
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410.0000 -144.72585 -142.38274 2.34311 1.73507 -142.45194 315.60835
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415.0000 -144.84405 -142.63706 2.20699 1.74645 -142.28334 328.91550
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420.0000 -144.80917 -142.38916 2.42000 1.74659 -142.28137 328.28583
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425.0000 -144.38048 -141.99424 2.38625 1.75899 -142.09766 339.06593
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430.0000 -144.28835 -141.83533 2.45302 1.75175 -142.20483 333.12747
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435.0000 -144.80454 -142.10080 2.70374 1.76911 -141.94779 352.09945
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440.0000 -144.89602 -142.05192 2.84409 1.76057 -142.07426 344.47703
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445.0000 -144.56522 -141.86184 2.70338 1.77779 -141.81926 365.68118
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450.0000 -144.57283 -142.06750 2.50533 1.76423 -142.02005 340.24801
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455.0000 -144.76144 -142.78895 1.97249 1.73370 -142.47226 310.92961
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460.0000 -144.57259 -142.23478 2.33781 1.74135 -142.35894 311.50637
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465.0000 -144.35276 -141.62635 2.72641 1.76660 -141.98489 332.26068
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470.0000 -144.72168 -142.17320 2.54849 1.76395 -142.02424 335.75822
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475.0000 -144.25600 -141.57378 2.68222 1.75198 -142.20148 327.67954
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480.0000 -144.63637 -142.13004 2.50633 1.77314 -141.88812 336.87979
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485.0000 -144.84056 -142.15888 2.68168 1.75779 -142.11549 330.17681
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490.0000 -144.11366 -141.42648 2.68717 1.79079 -141.62668 357.76552
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495.0000 -144.17335 -141.57061 2.60274 1.80292 -141.44707 374.93450
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500.0000 -144.09842 -141.61542 2.48300 1.80018 -141.48756 365.17467
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MELTING PROCESS: loop number 3 T-loop= 374.00000000000000
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main_MD> interactions number 3 at Temperature= 374.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.03321 0.57896 0.58112
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force_rgl> df(natom) -0.76376 -1.61906 -0.07808
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505.0000 -144.36414 -141.65389 2.71025 1.76523 -142.00522 334.86790
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510.0000 -144.45431 -141.04250 3.41180 1.80947 -141.34998 385.23138
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515.0000 -144.31439 -141.43274 2.88165 1.80345 -141.43919 380.25776
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520.0000 -144.28687 -142.08505 2.20182 1.78225 -141.75312 364.65486
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525.0000 -144.77152 -142.38663 2.38489 1.75190 -142.20265 332.98066
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530.0000 -144.19839 -141.49979 2.69861 1.78049 -141.77916 359.12288
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535.0000 -144.28216 -141.60187 2.68029 1.81257 -141.30409 392.55763
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|
540.0000 -144.49138 -142.10792 2.38346 1.78018 -141.78389 353.25380
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|
545.0000 -143.91892 -140.98827 2.93065 1.80822 -141.36858 377.85337
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550.0000 -143.88793 -140.81347 3.07446 1.84212 -140.86640 396.81085
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|
555.0000 -143.79712 -140.60067 3.19645 1.84207 -140.86717 404.11807
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|
560.0000 -143.39440 -140.80001 2.59439 1.85509 -140.67437 420.47550
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565.0000 -144.44379 -141.91192 2.53187 1.82078 -141.18257 386.50208
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|
570.0000 -143.90088 -141.24066 2.66021 1.80654 -141.39347 372.92658
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|
575.0000 -144.38941 -141.84407 2.54534 1.80465 -141.42141 372.57109
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|
580.0000 -143.47484 -140.92950 2.54534 1.81878 -141.21206 388.99198
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|
585.0000 -144.28861 -141.38646 2.90215 1.80415 -141.42874 368.73940
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|
590.0000 -144.47440 -141.37611 3.09829 1.80808 -141.37064 383.23064
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|
595.0000 -144.85338 -142.32034 2.53304 1.77382 -141.87808 353.31250
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|
600.0000 -144.36142 -141.90743 2.45398 1.75742 -142.12089 337.45843
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|
605.0000 -144.34916 -141.42237 2.92679 1.78302 -141.74179 359.85997
|
|
610.0000 -144.36113 -141.39269 2.96844 1.80089 -141.47710 371.63568
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|
615.0000 -144.14071 -141.50756 2.63314 1.82215 -141.16219 393.25145
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|
620.0000 -144.63645 -141.64032 2.99613 1.80433 -141.42616 384.41198
|
|
625.0000 -144.53735 -141.80400 2.73335 1.77235 -141.89973 353.87743
|
|
630.0000 -144.38151 -141.21520 3.16630 1.79687 -141.53659 369.00208
|
|
635.0000 -144.20600 -140.95700 3.24900 1.83097 -141.03165 395.34790
|
|
640.0000 -144.52694 -141.68929 2.83765 1.83317 -140.99897 398.25972
|
|
645.0000 -143.90619 -141.07686 2.82933 1.80105 -141.47472 372.66688
|
|
650.0000 -144.29642 -141.38375 2.91267 1.80148 -141.46834 381.40764
|
|
655.0000 -144.24663 -141.43204 2.81459 1.81145 -141.32063 388.52178
|
|
660.0000 -144.07988 -141.87483 2.20505 1.78918 -141.65055 367.94583
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|
665.0000 -144.41435 -141.78576 2.62859 1.77235 -141.89981 351.22763
|
|
670.0000 -144.16497 -141.53008 2.63489 1.77997 -141.78700 359.34821
|
|
675.0000 -144.17250 -141.69247 2.48003 1.77550 -141.85318 354.73359
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|
680.0000 -143.92854 -141.10671 2.82183 1.78631 -141.69299 363.88243
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|
685.0000 -144.33417 -141.41859 2.91558 1.80561 -141.40716 384.08935
|
|
690.0000 -144.56193 -141.64026 2.92167 1.80373 -141.43496 381.87508
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|
695.0000 -144.36240 -141.48204 2.88035 1.79241 -141.60270 372.94696
|
|
700.0000 -144.59843 -142.01841 2.58001 1.79111 -141.62187 370.08876
|
|
705.0000 -144.32201 -141.86773 2.45429 1.78007 -141.78542 360.99010
|
|
710.0000 -144.50981 -141.87932 2.63049 1.76526 -142.00474 351.88311
|
|
715.0000 -144.26118 -141.32942 2.93176 1.78576 -141.70112 367.24928
|
|
720.0000 -144.09941 -141.75618 2.34323 1.81375 -141.28663 389.90968
|
|
725.0000 -144.40007 -141.96610 2.43397 1.78716 -141.68038 358.82346
|
|
730.0000 -144.04588 -141.31748 2.72841 1.78610 -141.69608 356.32292
|
|
735.0000 -143.93575 -141.54688 2.38887 1.79771 -141.52423 361.14059
|
|
740.0000 -143.97944 -141.12588 2.85355 1.79157 -141.61519 361.47140
|
|
745.0000 -143.78951 -141.30081 2.48870 1.81441 -141.27679 388.60620
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|
750.0000 -143.99526 -141.28896 2.70630 1.82521 -141.11685 387.47204
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MELTING PROCESS: loop number 4 T-loop= 399.00000000000000
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main_MD> interactions number 4 at Temperature= 399.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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|
force_rgl> df(1) -0.19634 2.50850 0.13961
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|
force_rgl> df(natom) 0.32765 -2.27785 1.09414
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|
755.0000 -143.89831 -140.78827 3.11004 1.85807 -140.63024 430.39880
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|
760.0000 -144.02517 -140.90913 3.11604 1.87862 -140.32589 442.12005
|
|
765.0000 -143.85743 -141.28730 2.57013 1.81389 -141.28448 376.32314
|
|
770.0000 -143.48408 -140.70670 2.77737 1.82028 -141.18986 389.70668
|
|
775.0000 -143.67669 -140.52513 3.15156 1.86479 -140.53065 427.16051
|
|
780.0000 -143.87718 -140.57096 3.30622 1.88628 -140.21245 448.59314
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|
785.0000 -143.69206 -141.06228 2.62978 1.82998 -141.04626 395.81654
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|
790.0000 -143.73358 -140.84837 2.88521 1.82824 -141.07201 394.10752
|
|
795.0000 -143.73374 -140.63638 3.09736 1.86728 -140.49378 425.89923
|
|
800.0000 -143.84306 -141.25494 2.58812 1.84108 -140.88186 398.73166
|
|
805.0000 -143.52470 -140.36811 3.15659 1.83044 -141.03945 396.76136
|
|
810.0000 -143.97435 -141.36338 2.61097 1.84401 -140.83849 415.90939
|
|
815.0000 -143.64977 -140.82686 2.82291 1.84827 -140.77530 422.74759
|
|
820.0000 -143.84399 -140.76582 3.07816 1.84285 -140.85555 411.10562
|
|
825.0000 -144.15922 -141.24482 2.91440 1.83514 -140.96978 416.41847
|
|
830.0000 -143.62615 -141.18899 2.43717 1.82500 -141.11995 396.88892
|
|
835.0000 -143.98147 -140.86191 3.11957 1.83101 -141.03103 401.54990
|
|
840.0000 -144.81677 -141.70739 3.10938 1.82602 -141.10487 399.93730
|
|
845.0000 -143.93235 -141.03518 2.89718 1.81634 -141.24821 390.33746
|
|
850.0000 -144.18965 -141.21054 2.97911 1.82873 -141.06470 396.69440
|
|
855.0000 -143.31985 -140.69589 2.62396 1.82673 -141.09441 390.35981
|
|
860.0000 -144.51424 -142.07080 2.44344 1.79601 -141.54940 359.29231
|
|
865.0000 -144.21126 -141.71892 2.49234 1.76694 -141.97998 336.32829
|
|
870.0000 -144.15831 -141.38761 2.77070 1.79194 -141.60972 374.91506
|
|
875.0000 -143.96020 -141.24385 2.71634 1.81377 -141.28631 391.40148
|
|
880.0000 -143.78459 -141.40210 2.38249 1.82946 -141.05387 404.64829
|
|
885.0000 -144.05965 -141.11725 2.94240 1.80802 -141.37155 387.97012
|
|
890.0000 -144.32405 -141.90545 2.41861 1.76840 -141.95836 350.87086
|
|
895.0000 -143.25552 -140.31833 2.93719 1.80308 -141.44468 379.60958
|
|
900.0000 -144.04184 -141.11931 2.92253 1.86546 -140.52074 444.10415
|
|
905.0000 -144.45716 -141.69431 2.76285 1.79395 -141.57987 371.06505
|
|
910.0000 -144.04367 -141.11449 2.92918 1.83527 -140.96784 415.62773
|
|
915.0000 -144.43303 -141.52436 2.90867 1.81479 -141.27115 398.30344
|
|
920.0000 -144.24910 -141.53412 2.71499 1.79064 -141.62893 366.63389
|
|
925.0000 -143.88230 -140.88731 2.99500 1.81989 -141.19564 397.85335
|
|
930.0000 -144.76098 -141.86440 2.89658 1.81360 -141.28885 380.03794
|
|
935.0000 -144.24908 -140.65417 3.59491 1.81607 -141.25230 382.64405
|
|
940.0000 -144.11049 -141.15458 2.95590 1.85032 -140.74495 418.80428
|
|
945.0000 -144.15618 -141.65027 2.50590 1.78229 -141.75252 354.30088
|
|
950.0000 -144.36550 -141.51799 2.84751 1.78848 -141.66089 361.41736
|
|
955.0000 -144.18468 -141.26039 2.92428 1.81258 -141.30397 378.09016
|
|
960.0000 -144.44227 -141.20384 3.23843 1.81339 -141.29201 378.81494
|
|
965.0000 -144.16194 -141.07013 3.09182 1.82034 -141.18898 392.25571
|
|
970.0000 -143.49361 -140.89116 2.60246 1.84639 -140.80325 412.29201
|
|
975.0000 -144.15829 -141.14781 3.01048 1.86401 -140.54225 425.82607
|
|
980.0000 -143.91322 -141.17082 2.74240 1.84949 -140.75722 416.01211
|
|
985.0000 -144.19871 -141.29628 2.90243 1.82055 -141.18587 383.60056
|
|
990.0000 -143.14608 -140.25016 2.89592 1.85443 -140.68414 418.10911
|
|
995.0000 -143.56651 -140.91414 2.65236 1.86242 -140.56571 430.62532
|
|
1000.0000 -143.86186 -140.66831 3.19355 1.85556 -140.66736 419.48220
|
|
MELTING PROCESS: loop number 5 T-loop= 424.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 424.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.93624 -0.88088 2.91322
|
|
force_rgl> df(natom) 0.90638 1.05803 0.55654
|
|
1005.0000 -143.29153 -140.38920 2.90233 1.85420 -140.68757 412.61085
|
|
1010.0000 -143.09109 -140.25454 2.83655 1.87488 -140.38125 430.82951
|
|
1015.0000 -143.48223 -139.96802 3.51421 1.91762 -139.74826 476.84121
|
|
1020.0000 -143.82903 -140.62185 3.20719 1.87251 -140.41629 437.30852
|
|
1025.0000 -144.26700 -141.21771 3.04929 1.85015 -140.74756 409.43203
|
|
1030.0000 -143.72470 -140.62040 3.10430 1.82133 -141.17431 390.45281
|
|
1035.0000 -143.84019 -140.81491 3.02528 1.84628 -140.80477 415.42783
|
|
1040.0000 -144.63273 -141.34464 3.28809 1.85060 -140.74088 419.29797
|
|
1045.0000 -144.00929 -141.44889 2.56040 1.81820 -141.22065 392.98866
|
|
1050.0000 -143.63280 -140.37090 3.26191 1.83048 -141.03881 404.27112
|
|
1055.0000 -144.08702 -140.94077 3.14626 1.84390 -140.84014 415.26059
|
|
1060.0000 -143.91865 -141.33011 2.58854 1.80702 -141.38629 386.03580
|
|
1065.0000 -143.71682 -140.84131 2.87551 1.83440 -140.98073 413.20669
|
|
1070.0000 -144.20189 -140.89097 3.31092 1.81601 -141.25320 395.70626
|
|
1075.0000 -144.00717 -140.94092 3.06625 1.85821 -140.62820 433.27734
|
|
1080.0000 -143.58450 -140.42808 3.15642 1.85347 -140.69831 424.45858
|
|
1085.0000 -143.77867 -140.88248 2.89619 1.84295 -140.85412 408.72143
|
|
1090.0000 -143.43690 -140.22736 3.20954 1.85124 -140.73135 415.45900
|
|
1095.0000 -143.52691 -140.17816 3.34875 1.86819 -140.48025 418.06651
|
|
1100.0000 -144.32073 -141.18626 3.13448 1.84375 -140.84226 408.85360
|
|
1105.0000 -143.54946 -139.68536 3.86409 1.89286 -140.11491 453.44973
|
|
1110.0000 -143.48318 -139.64330 3.83988 1.92381 -139.65657 482.23091
|
|
1115.0000 -142.67331 -139.51831 3.15500 1.93772 -139.45044 494.11233
|
|
1120.0000 -143.05498 -139.54059 3.51439 1.95842 -139.14394 510.55165
|
|
1125.0000 -143.38515 -140.07943 3.30571 1.89978 -140.01249 439.29280
|
|
1130.0000 -143.00983 -139.86795 3.14188 1.92653 -139.61619 474.10646
|
|
1135.0000 -143.62731 -140.28951 3.33780 1.88260 -140.26681 440.45979
|
|
1140.0000 -143.49483 -139.98080 3.51403 1.89102 -140.14221 444.48460
|
|
1145.0000 -143.09793 -139.75220 3.34573 1.94670 -139.31756 505.16728
|
|
1150.0000 -143.88201 -140.51491 3.36710 1.89709 -140.05226 448.53393
|
|
1155.0000 -143.71511 -140.71123 3.00387 1.83950 -140.90529 400.70453
|
|
1160.0000 -143.73266 -140.33621 3.39645 1.86408 -140.54115 420.93763
|
|
1165.0000 -143.45013 -140.40702 3.04310 1.87820 -140.33198 444.21104
|
|
1170.0000 -143.40730 -140.10052 3.30678 1.88757 -140.19327 450.05623
|
|
1175.0000 -143.42138 -140.57980 2.84158 1.89939 -140.01814 457.30854
|
|
1180.0000 -143.60490 -139.57770 4.02720 1.89294 -140.11377 453.76881
|
|
1185.0000 -142.77358 -139.81102 2.96256 1.92532 -139.63414 476.04304
|
|
1190.0000 -143.96621 -140.28265 3.68356 1.91131 -139.84168 442.71440
|
|
1195.0000 -143.65086 -140.68004 2.97082 1.88792 -140.18807 432.80939
|
|
1200.0000 -143.35155 -140.59412 2.75743 1.86802 -140.48280 428.57102
|
|
1205.0000 -143.67409 -140.76702 2.90707 1.83517 -140.96944 406.62335
|
|
1210.0000 -144.01930 -140.84109 3.17821 1.86724 -140.49441 431.39237
|
|
1215.0000 -143.20474 -140.40053 2.80421 1.87865 -140.32537 439.45320
|
|
1220.0000 -144.06106 -141.04781 3.01325 1.86663 -140.50344 426.20765
|
|
1225.0000 -143.15365 -139.79915 3.35450 1.89090 -140.14391 445.13508
|
|
1230.0000 -143.64813 -140.93809 2.71004 1.83598 -140.95743 396.22710
|
|
1235.0000 -143.59400 -140.81875 2.77526 1.83616 -140.95470 397.32395
|
|
1240.0000 -143.32144 -139.94325 3.37820 1.90137 -139.98887 459.70696
|
|
1245.0000 -143.76936 -140.50978 3.25958 1.87088 -140.44050 426.59522
|
|
1250.0000 -143.82576 -139.83907 3.98669 1.89228 -140.12346 450.61504
|
|
MELTING PROCESS: loop number 6 T-loop= 449.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 449.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.91823 4.27868 -1.09267
|
|
force_rgl> df(natom) 4.64688 -4.17895 2.35705
|
|
1255.0000 -142.89677 -139.58593 3.31084 1.95801 -139.14993 510.89485
|
|
1260.0000 -143.18483 -139.32124 3.86360 1.94640 -139.32197 494.55295
|
|
1265.0000 -143.66550 -139.97687 3.68863 1.92820 -139.59157 482.08684
|
|
1270.0000 -143.76952 -140.37829 3.39123 1.91232 -139.82677 469.60834
|
|
1275.0000 -143.70797 -139.95886 3.74911 1.88748 -140.19461 452.58874
|
|
1280.0000 -144.13504 -141.23930 2.89574 1.86700 -140.49792 439.46581
|
|
1285.0000 -143.83395 -139.95476 3.87919 1.84324 -140.84982 413.51877
|
|
1290.0000 -143.67845 -139.76549 3.91296 1.89976 -140.01277 465.19229
|
|
1295.0000 -143.26664 -140.20543 3.06122 1.90708 -139.90431 459.70356
|
|
1300.0000 -143.44679 -139.89726 3.54953 1.88631 -140.21187 448.96315
|
|
1305.0000 -143.38668 -139.86188 3.52480 1.88634 -140.21148 448.48170
|
|
1310.0000 -142.89633 -139.95062 2.94572 1.93713 -139.45917 486.26034
|
|
1315.0000 -143.64997 -140.09918 3.55080 1.89002 -140.15694 451.46486
|
|
1320.0000 -143.10417 -140.31115 2.79302 1.89177 -140.13106 458.15813
|
|
1325.0000 -143.64428 -140.38151 3.26276 1.87368 -140.39897 433.20148
|
|
1330.0000 -143.44692 -139.96806 3.47885 1.87655 -140.35651 431.55990
|
|
1335.0000 -143.10145 -140.34647 2.75498 1.88815 -140.18464 459.39653
|
|
1340.0000 -143.74702 -140.98397 2.76305 1.84480 -140.82673 417.97748
|
|
1345.0000 -144.20252 -141.19704 3.00548 1.81604 -141.25276 381.38417
|
|
1350.0000 -143.18552 -140.40829 2.77723 1.84632 -140.80421 412.97899
|
|
1355.0000 -143.61814 -140.80078 2.81737 1.85075 -140.73855 412.50416
|
|
1360.0000 -143.46186 -139.76917 3.69269 1.88158 -140.28199 442.33582
|
|
1365.0000 -143.91178 -140.47567 3.43611 1.87780 -140.33794 449.55169
|
|
1370.0000 -143.97964 -140.97847 3.00117 1.83690 -140.94375 402.73616
|
|
1375.0000 -144.25256 -140.91363 3.33893 1.82056 -141.18572 396.08349
|
|
1380.0000 -143.61722 -141.03437 2.58285 1.83742 -140.93609 406.62707
|
|
1385.0000 -143.60728 -140.65583 2.95144 1.83758 -140.93363 400.07575
|
|
1390.0000 -143.11802 -139.45435 3.66367 1.88837 -140.18149 444.99447
|
|
1395.0000 -143.64438 -139.76204 3.88234 1.92770 -139.59889 476.66011
|
|
1400.0000 -143.66385 -140.26742 3.39643 1.89436 -140.09266 467.43407
|
|
1405.0000 -143.22998 -139.86612 3.36386 1.90656 -139.91206 475.13680
|
|
1410.0000 -143.93810 -140.17310 3.76499 1.91037 -139.85558 461.88206
|
|
1415.0000 -143.37028 -139.92044 3.44984 1.90686 -139.90764 469.89968
|
|
1420.0000 -143.68064 -141.17432 2.50631 1.85929 -140.61212 426.10345
|
|
1425.0000 -143.59572 -140.60972 2.98601 1.83475 -140.97560 403.27976
|
|
1430.0000 -143.86590 -140.22205 3.64385 1.85926 -140.61250 422.39803
|
|
1435.0000 -143.94956 -140.95932 2.99024 1.85660 -140.65200 426.70673
|
|
1440.0000 -143.72543 -140.54834 3.17709 1.85091 -140.73629 409.83240
|
|
1445.0000 -144.04086 -140.12260 3.91826 1.87088 -140.44043 431.48716
|
|
1450.0000 -143.60240 -140.36529 3.23711 1.87796 -140.33563 444.95305
|
|
1455.0000 -143.59626 -140.44621 3.15005 1.87617 -140.36215 439.58724
|
|
1460.0000 -143.80432 -140.36254 3.44177 1.86809 -140.48179 429.53041
|
|
1465.0000 -142.44820 -138.94903 3.49918 1.90746 -139.89870 466.08484
|
|
1470.0000 -142.71970 -139.79791 2.92180 1.94374 -139.36138 485.35148
|
|
1475.0000 -143.83311 -140.88990 2.94321 1.86499 -140.52773 434.98225
|
|
1480.0000 -143.84938 -140.67056 3.17883 1.83149 -141.02389 394.68917
|
|
1485.0000 -143.32302 -139.74577 3.57725 1.87515 -140.37725 439.69132
|
|
1490.0000 -143.10872 -140.12497 2.98375 1.91150 -139.83885 472.57707
|
|
1495.0000 -143.00417 -139.54299 3.46118 1.89257 -140.11916 449.37680
|
|
1500.0000 -142.62541 -139.51446 3.11095 1.94470 -139.34707 486.97481
|
|
MELTING PROCESS: loop number 7 T-loop= 474.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 474.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.17655 -0.41513 -1.39811
|
|
force_rgl> df(natom) -0.36604 0.63894 -0.36639
|
|
1505.0000 -143.00554 -138.53217 4.47336 1.94784 -139.30061 498.79056
|
|
1510.0000 -142.44474 -138.37924 4.06550 1.98324 -138.77632 542.76729
|
|
1515.0000 -142.59606 -139.04123 3.55483 1.95649 -139.17245 522.20269
|
|
1520.0000 -143.14787 -139.05551 4.09236 1.96783 -139.00458 522.30033
|
|
1525.0000 -143.05530 -140.14444 2.91087 1.94373 -139.36154 490.70617
|
|
1530.0000 -143.40248 -139.57983 3.82265 1.91598 -139.77243 475.23794
|
|
1535.0000 -143.77309 -140.25201 3.52109 1.87921 -140.31710 440.29019
|
|
1540.0000 -143.16542 -139.43590 3.72952 1.93967 -139.42159 501.46088
|
|
1545.0000 -143.69280 -140.46634 3.22646 1.91995 -139.71376 473.76229
|
|
1550.0000 -143.78910 -140.06712 3.72197 1.89199 -140.12779 451.02936
|
|
1555.0000 -143.43245 -139.79565 3.63680 1.91162 -139.83714 463.85419
|
|
1560.0000 -143.17257 -139.44196 3.73061 1.92991 -139.56611 479.75523
|
|
1565.0000 -143.22713 -139.35246 3.87467 1.94160 -139.39310 494.41448
|
|
1570.0000 -143.32744 -139.69432 3.63312 1.93393 -139.50661 494.17058
|
|
1575.0000 -143.34380 -139.47057 3.87323 1.93596 -139.47654 491.11423
|
|
1580.0000 -142.89766 -139.56434 3.33332 1.94737 -139.30758 489.89780
|
|
1585.0000 -143.32044 -138.99521 4.32524 1.93327 -139.51647 486.63120
|
|
1590.0000 -142.28034 -138.63375 3.64659 1.98712 -138.71879 525.71656
|
|
1595.0000 -142.61569 -138.45750 4.15819 1.96491 -139.04783 506.99361
|
|
1600.0000 -142.47545 -139.38600 3.08945 1.98941 -138.68493 539.56368
|
|
1605.0000 -143.42984 -139.92778 3.50206 1.93086 -139.55217 486.39474
|
|
1610.0000 -144.14085 -140.25017 3.89068 1.87646 -140.35776 437.75137
|
|
1615.0000 -143.30624 -139.63284 3.67340 1.90727 -139.90157 466.22129
|
|
1620.0000 -142.98150 -138.62140 4.36010 1.95788 -139.15195 504.94699
|
|
1625.0000 -142.96299 -139.58732 3.37567 1.94998 -139.26899 495.61173
|
|
1630.0000 -143.21145 -139.92467 3.28678 1.90453 -139.94213 463.83500
|
|
1635.0000 -142.53016 -139.64889 2.88126 1.91857 -139.73414 470.65992
|
|
1640.0000 -144.04728 -139.86805 4.17923 1.93048 -139.55772 480.05904
|
|
1645.0000 -143.12677 -140.01330 3.11347 1.93075 -139.55381 491.28183
|
|
1650.0000 -143.28820 -140.01464 3.27356 1.90641 -139.91418 467.69523
|
|
1655.0000 -142.87263 -139.80945 3.06318 1.89580 -140.07145 460.61702
|
|
1660.0000 -143.36966 -139.88245 3.48721 1.90922 -139.87261 475.31762
|
|
1665.0000 -143.76579 -140.85740 2.90839 1.87853 -140.32715 452.47756
|
|
1670.0000 -143.58766 -140.14887 3.43879 1.86759 -140.48922 437.59143
|
|
1675.0000 -143.25130 -140.03027 3.22103 1.86904 -140.46775 438.80555
|
|
1680.0000 -143.46568 -140.51261 2.95307 1.85768 -140.63594 429.85842
|
|
1685.0000 -142.78947 -140.13341 2.65606 1.86773 -140.48705 438.22959
|
|
1690.0000 -143.02643 -139.80621 3.22022 1.89584 -140.07084 462.85795
|
|
1695.0000 -143.26218 -140.12709 3.13509 1.89817 -140.03625 457.35356
|
|
1700.0000 -143.49444 -140.45704 3.03740 1.92027 -139.70892 469.26918
|
|
1705.0000 -142.84927 -140.00053 2.84874 1.87412 -140.39253 440.47521
|
|
1710.0000 -143.24640 -139.67522 3.57118 1.88341 -140.25495 444.18629
|
|
1715.0000 -143.11299 -139.74839 3.36460 1.92638 -139.61843 472.61280
|
|
1720.0000 -143.22753 -140.38575 2.84178 1.90695 -139.90617 454.97941
|
|
1725.0000 -143.14548 -139.86201 3.28347 1.90735 -139.90026 466.56057
|
|
1730.0000 -143.20732 -139.71986 3.48746 1.91533 -139.78217 466.60682
|
|
1735.0000 -142.91257 -139.62659 3.28598 1.92481 -139.64170 485.83782
|
|
1740.0000 -143.11515 -139.84714 3.26801 1.89497 -140.08373 447.21655
|
|
1745.0000 -144.12599 -140.68042 3.44557 1.88300 -140.26090 447.29864
|
|
1750.0000 -142.95194 -139.66241 3.28953 1.88055 -140.29718 442.02328
|
|
MELTING PROCESS: loop number 8 T-loop= 499.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 499.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.20978 2.72619 1.69896
|
|
force_rgl> df(natom) 0.98423 -0.53296 -1.18593
|
|
1755.0000 -142.62881 -139.34000 3.28881 1.93197 -139.53573 481.62871
|
|
1760.0000 -143.27543 -139.84881 3.42662 1.89713 -140.05169 449.84430
|
|
1765.0000 -142.88402 -139.55160 3.33242 1.89283 -140.11539 449.52494
|
|
1770.0000 -142.88049 -139.57892 3.30157 1.93454 -139.49755 484.46915
|
|
1775.0000 -142.85685 -138.43041 4.42644 1.96128 -139.10157 497.21158
|
|
1780.0000 -142.76132 -139.34091 3.42042 1.97640 -138.87757 531.26879
|
|
1785.0000 -143.43672 -139.96277 3.47395 1.91236 -139.82616 450.95292
|
|
1790.0000 -142.65324 -138.82193 3.83131 1.95241 -139.23292 487.49173
|
|
1795.0000 -142.43129 -138.93820 3.49309 2.00107 -138.51229 521.34353
|
|
1800.0000 -142.60301 -139.18131 3.42170 1.95836 -139.14480 490.70220
|
|
1805.0000 -142.94844 -139.80821 3.14023 1.94044 -139.41023 480.13285
|
|
1810.0000 -142.97594 -139.52589 3.45006 1.90678 -139.90872 457.66125
|
|
1815.0000 -143.45113 -139.84220 3.60892 1.91286 -139.81875 468.38112
|
|
1820.0000 -143.19252 -140.06304 3.12948 1.89654 -140.06039 449.37521
|
|
1825.0000 -143.35342 -139.61170 3.74172 1.89671 -140.05792 468.70800
|
|
1830.0000 -143.59300 -140.40684 3.18617 1.87353 -140.40119 452.67960
|
|
1835.0000 -143.27264 -139.91789 3.35475 1.88888 -140.17390 457.47483
|
|
1840.0000 -143.23034 -139.61125 3.61909 1.91055 -139.85299 479.57460
|
|
1845.0000 -143.58253 -139.74332 3.83921 1.91884 -139.73019 494.06910
|
|
1850.0000 -143.41380 -139.91355 3.50025 1.93828 -139.44228 493.07566
|
|
1855.0000 -143.78472 -140.15257 3.63215 1.88614 -140.21451 447.42184
|
|
1860.0000 -143.21300 -139.74136 3.47163 1.92383 -139.65628 476.82532
|
|
1865.0000 -143.92865 -139.96706 3.96158 1.89276 -140.11637 452.72705
|
|
1870.0000 -143.38081 -139.85239 3.52842 1.93824 -139.44287 489.75465
|
|
1875.0000 -143.18113 -139.36677 3.81437 1.93006 -139.56397 475.80751
|
|
1880.0000 -142.75555 -138.64164 4.11391 1.97024 -138.96887 511.76619
|
|
1885.0000 -143.34563 -139.99834 3.34729 1.95482 -139.19726 496.22049
|
|
1890.0000 -143.10076 -139.94838 3.15239 1.89726 -140.04981 458.65741
|
|
1895.0000 -143.69450 -140.58034 3.11416 1.87767 -140.33992 440.53465
|
|
1900.0000 -142.94720 -139.32299 3.62421 1.89249 -140.12046 467.13034
|
|
1905.0000 -143.25186 -139.61571 3.63614 1.92375 -139.65738 483.88980
|
|
1910.0000 -143.60953 -139.83835 3.77119 1.93659 -139.46723 495.88406
|
|
1915.0000 -142.95070 -138.50528 4.44542 1.97919 -138.83623 530.68790
|
|
1920.0000 -142.53864 -138.60943 3.92921 1.98644 -138.72884 527.24142
|
|
1925.0000 -143.19441 -139.69049 3.50392 1.95289 -139.22584 504.97966
|
|
1930.0000 -142.83339 -139.35015 3.48325 1.90398 -139.95022 467.85909
|
|
1935.0000 -142.93574 -138.85328 4.08245 1.96004 -139.11985 511.77709
|
|
1940.0000 -142.77636 -139.09729 3.67908 1.96859 -138.99333 508.36421
|
|
1945.0000 -143.27755 -139.52218 3.75537 1.95811 -139.14846 520.08414
|
|
1950.0000 -143.48727 -139.81100 3.67627 1.94361 -139.36322 512.87359
|
|
1955.0000 -143.58717 -140.07790 3.50927 1.91037 -139.85553 473.52952
|
|
1960.0000 -142.45796 -139.04285 3.41511 1.93339 -139.51466 484.11013
|
|
1965.0000 -143.30995 -139.43145 3.87851 1.96549 -139.03922 520.91312
|
|
1970.0000 -143.60681 -140.15231 3.45449 1.92676 -139.61277 475.30206
|
|
1975.0000 -142.45015 -139.03307 3.41708 1.93751 -139.45365 502.44121
|
|
1980.0000 -142.42782 -138.54410 3.88372 1.98935 -138.68584 509.17668
|
|
1985.0000 -141.85748 -137.74898 4.10850 2.00889 -138.39640 529.30824
|
|
1990.0000 -142.48109 -138.66293 3.81817 2.00022 -138.52489 525.99069
|
|
1995.0000 -142.40387 -139.05337 3.35050 1.98295 -138.78060 514.34846
|
|
2000.0000 -143.06631 -139.46892 3.59739 1.93119 -139.54721 469.23238
|
|
MELTING PROCESS: loop number 9 T-loop= 524.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 524.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.21695 -2.36860 -2.77355
|
|
force_rgl> df(natom) 1.79216 -0.08276 1.20870
|
|
2005.0000 -142.94316 -139.29401 3.64916 1.92934 -139.57469 472.63882
|
|
2010.0000 -142.57745 -139.44232 3.13513 1.93181 -139.53798 473.92850
|
|
2015.0000 -141.85233 -137.93799 3.91434 1.99347 -138.62484 503.83760
|
|
2020.0000 -141.01081 -136.92052 4.09029 2.05449 -137.72108 548.42000
|
|
2025.0000 -141.93813 -137.52847 4.40967 2.09067 -137.18517 597.58996
|
|
2030.0000 -142.01911 -137.88085 4.13826 2.06057 -137.63096 552.75421
|
|
2035.0000 -141.42685 -137.77196 3.65489 2.07846 -137.36602 571.59724
|
|
2040.0000 -141.80250 -137.91909 3.88341 2.04419 -137.87353 539.69015
|
|
2045.0000 -142.76201 -138.57062 4.19139 2.01310 -138.33411 540.02168
|
|
2050.0000 -142.95400 -138.78030 4.17370 1.97154 -138.94964 493.61297
|
|
2055.0000 -142.66550 -139.17702 3.48848 1.97511 -138.89675 511.78214
|
|
2060.0000 -142.58063 -139.14931 3.43133 1.96766 -139.00709 503.65274
|
|
2065.0000 -142.43881 -138.11399 4.32482 1.98494 -138.75112 517.14593
|
|
2070.0000 -142.85722 -139.11717 3.74006 2.00616 -138.43691 529.17434
|
|
2075.0000 -142.24987 -138.74458 3.50529 1.98957 -138.68260 523.58741
|
|
2080.0000 -142.38223 -137.74252 4.63972 2.01741 -138.27016 554.62333
|
|
2085.0000 -141.82168 -137.88829 3.93338 2.04627 -137.84276 553.61171
|
|
2090.0000 -141.54557 -138.23584 3.30974 2.03381 -138.02737 508.70013
|
|
2095.0000 -141.82732 -137.85253 3.97479 2.00058 -138.51955 487.52497
|
|
2100.0000 -142.39237 -138.43622 3.95615 2.01771 -138.26578 513.34356
|
|
2105.0000 -141.93327 -137.80490 4.12836 2.01347 -138.32856 524.75706
|
|
2110.0000 -142.75501 -137.65396 5.10106 2.04795 -137.81783 553.20734
|
|
2115.0000 -142.35659 -137.80564 4.55095 2.05535 -137.70831 554.31387
|
|
2120.0000 -141.88694 -137.09101 4.79594 2.06346 -137.58815 540.83869
|
|
2125.0000 -141.24914 -136.47467 4.77447 2.09800 -137.07663 586.47863
|
|
2130.0000 -141.21580 -137.09596 4.11984 2.08652 -137.24665 552.40733
|
|
2135.0000 -142.05166 -138.56596 3.48571 2.07051 -137.48375 542.38190
|
|
2140.0000 -142.20482 -138.51704 3.68778 2.00761 -138.41542 487.07476
|
|
2145.0000 -142.83613 -139.03584 3.80029 2.01782 -138.26408 502.06288
|
|
2150.0000 -142.12025 -138.12406 3.99619 1.96447 -139.05430 453.89676
|
|
2155.0000 -142.72225 -138.70287 4.01938 2.02116 -138.21469 494.34311
|
|
2160.0000 -142.51192 -139.33139 3.18053 1.96754 -139.00890 465.08080
|
|
2165.0000 -141.62798 -137.67392 3.95406 2.01044 -138.37348 483.83871
|
|
2170.0000 -142.29165 -138.18646 4.10519 2.02206 -138.20134 484.33908
|
|
2175.0000 -140.95474 -137.14976 3.80498 2.07907 -137.35698 530.79065
|
|
2180.0000 -142.29435 -138.77354 3.52081 2.05325 -137.73945 512.60470
|
|
2185.0000 -142.06500 -138.12624 3.93876 2.00407 -138.46782 467.76770
|
|
2190.0000 -141.72220 -138.03153 3.69067 2.03814 -137.96325 507.28842
|
|
2195.0000 -142.12175 -138.32846 3.79329 2.03678 -137.98330 504.44717
|
|
2200.0000 -141.21257 -137.21344 3.99913 2.07571 -137.40667 545.31042
|
|
2205.0000 -140.73166 -136.50920 4.22246 2.10010 -137.04555 567.83467
|
|
2210.0000 -140.78561 -137.39098 3.39464 2.10274 -137.00634 538.97705
|
|
2215.0000 -141.29167 -137.32645 3.96522 2.08902 -137.20968 532.58353
|
|
2220.0000 -141.68291 -137.65116 4.03174 2.05333 -137.73816 512.60010
|
|
2225.0000 -141.28077 -137.57866 3.70211 2.06829 -137.51659 519.02605
|
|
2230.0000 -140.55797 -136.83038 3.72760 2.10504 -136.97231 558.39437
|
|
2235.0000 -141.75229 -138.32775 3.42454 2.05730 -137.67940 518.07248
|
|
2240.0000 -141.41737 -137.24297 4.17439 2.05045 -137.78092 517.39931
|
|
2245.0000 -141.31378 -137.27365 4.04013 2.08993 -137.19615 559.81606
|
|
2250.0000 -141.64552 -137.81996 3.82556 2.05920 -137.65123 553.61223
|
|
MELTING PROCESS: loop number 10 T-loop= 549.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 549.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.69371 1.00234 -0.69514
|
|
force_rgl> df(natom) 0.29465 -0.98047 -1.23423
|
|
2255.0000 -141.27342 -137.08866 4.18476 2.04919 -137.79958 531.95070
|
|
2260.0000 -142.28381 -138.51092 3.77290 2.08235 -137.30835 526.85543
|
|
2265.0000 -141.67914 -137.63322 4.04592 2.03480 -138.01263 506.61550
|
|
2270.0000 -142.44745 -138.26783 4.17962 2.06044 -137.63289 542.36576
|
|
2275.0000 -140.72039 -136.97494 3.74546 2.07238 -137.45603 527.08764
|
|
2280.0000 -140.97632 -136.60500 4.37132 2.10929 -136.90934 561.67221
|
|
2285.0000 -141.12512 -136.88108 4.24404 2.15596 -136.21823 593.76767
|
|
2290.0000 -140.91605 -136.96825 3.94780 2.11237 -136.86383 562.34122
|
|
2295.0000 -140.69583 -136.64845 4.04738 2.14720 -136.34786 591.64922
|
|
2300.0000 -141.40485 -136.53418 4.87067 2.08518 -137.26647 554.82388
|
|
2305.0000 -141.71566 -137.51257 4.20308 2.08826 -137.22085 540.07502
|
|
2310.0000 -141.57647 -137.52480 4.05167 2.08443 -137.27763 551.16307
|
|
2315.0000 -141.83829 -137.69362 4.14468 2.05803 -137.66853 543.58533
|
|
2320.0000 -141.33158 -136.70232 4.62926 2.09311 -137.14907 597.29114
|
|
2325.0000 -140.59561 -136.77640 3.81921 2.08394 -137.28482 538.19549
|
|
2330.0000 -140.66981 -136.52259 4.14722 2.17959 -135.86820 607.48154
|
|
2335.0000 -140.88671 -136.80794 4.07877 2.11626 -136.80611 539.50214
|
|
2340.0000 -140.90626 -136.56968 4.33658 2.12112 -136.73417 572.77063
|
|
2345.0000 -140.85180 -135.92593 4.92587 2.15879 -136.17620 585.98745
|
|
2350.0000 -141.64049 -137.43481 4.20569 2.12127 -136.73192 565.22038
|
|
2355.0000 -141.82319 -138.46173 3.36146 2.06629 -137.54622 528.22924
|
|
2360.0000 -140.93249 -136.86752 4.06497 2.06930 -137.50169 515.38787
|
|
2365.0000 -141.15847 -137.19412 3.96435 2.10594 -136.95894 545.76622
|
|
2370.0000 -141.01915 -136.93429 4.08486 2.14075 -136.44343 582.60296
|
|
2375.0000 -141.90600 -137.79812 4.10788 2.06539 -137.55965 565.06537
|
|
2380.0000 -142.29717 -138.48320 3.81397 2.03484 -138.01201 547.91286
|
|
2385.0000 -141.73698 -137.92046 3.81652 2.02030 -138.22744 541.03042
|
|
2390.0000 -142.73139 -138.59449 4.13690 2.01651 -138.28359 531.42560
|
|
2395.0000 -142.33399 -138.05923 4.27476 2.02205 -138.20156 524.76936
|
|
2400.0000 -141.75243 -137.91695 3.83548 2.04629 -137.84253 540.73632
|
|
2405.0000 -141.76817 -137.69801 4.07016 2.05055 -137.77935 552.17915
|
|
2410.0000 -142.28467 -138.89856 3.38611 2.01007 -138.37895 533.94352
|
|
2415.0000 -142.31937 -138.24850 4.07087 1.99154 -138.65342 522.85498
|
|
2420.0000 -141.05180 -137.23397 3.81783 2.05213 -137.75597 561.30551
|
|
2425.0000 -141.82671 -137.80037 4.02634 2.03692 -137.98132 553.87654
|
|
2430.0000 -141.64585 -137.54879 4.09706 2.05353 -137.73519 552.81110
|
|
2435.0000 -142.35482 -138.26749 4.08733 2.01293 -138.33661 518.50384
|
|
2440.0000 -142.27898 -138.42720 3.85178 1.99459 -138.60824 497.38810
|
|
2445.0000 -141.63561 -138.10785 3.52776 2.01815 -138.25927 531.40107
|
|
2450.0000 -142.53385 -138.94687 3.58698 2.01233 -138.34548 541.73115
|
|
2455.0000 -142.02085 -137.66498 4.35587 2.00815 -138.40734 529.55215
|
|
2460.0000 -141.85342 -137.39282 4.46060 2.06764 -137.52621 558.03635
|
|
2465.0000 -142.21526 -138.63829 3.57697 2.06013 -137.63756 555.55699
|
|
2470.0000 -142.31771 -137.98171 4.33600 2.03744 -137.97363 527.53395
|
|
2475.0000 -141.95465 -137.74813 4.20652 2.05637 -137.69318 540.81361
|
|
2480.0000 -142.25484 -138.36806 3.88679 2.03026 -138.07992 502.88161
|
|
2485.0000 -142.70802 -138.22907 4.47894 2.02142 -138.21086 495.97705
|
|
2490.0000 -141.40220 -137.33700 4.06520 2.06290 -137.59642 543.39990
|
|
2495.0000 -141.85991 -137.48809 4.37183 2.06418 -137.57745 528.16545
|
|
2500.0000 -141.18801 -137.06215 4.12586 2.02841 -138.10729 496.89853
|
|
MELTING PROCESS: loop number 11 T-loop= 574.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 574.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.59514 -0.61543 1.93952
|
|
force_rgl> df(natom) 0.00106 5.47867 0.57911
|
|
2505.0000 -141.35411 -138.09755 3.25656 2.06272 -137.59909 534.75809
|
|
2510.0000 -140.48775 -136.64593 3.84182 2.07132 -137.47174 523.56100
|
|
2515.0000 -140.40216 -136.06899 4.33317 2.13274 -136.56207 577.92620
|
|
2520.0000 -141.53156 -136.88122 4.65033 2.16541 -136.07813 594.29475
|
|
2525.0000 -139.96874 -135.69244 4.27630 2.16996 -136.01085 573.45530
|
|
2530.0000 -142.01551 -136.20400 5.81151 2.13584 -136.51616 568.09028
|
|
2535.0000 -141.14022 -137.10604 4.03417 2.13632 -136.50899 616.70120
|
|
2540.0000 -141.47142 -136.57821 4.89322 2.06571 -137.55491 549.82670
|
|
2545.0000 -141.50843 -138.01905 3.48938 2.09177 -137.16893 567.47910
|
|
2550.0000 -141.75881 -137.97071 3.78810 2.03557 -138.00132 530.82003
|
|
2555.0000 -140.49711 -136.54024 3.95687 2.09459 -137.12710 558.25607
|
|
2560.0000 -140.12402 -135.62280 4.50122 2.14927 -136.31719 588.61070
|
|
2565.0000 -141.00035 -136.04098 4.95937 2.17351 -135.95820 605.41135
|
|
2570.0000 -139.58072 -135.28335 4.29736 2.19169 -135.68902 616.16323
|
|
2575.0000 -140.55138 -136.18993 4.36145 2.17216 -135.97824 601.19672
|
|
2580.0000 -140.59784 -135.30956 5.28828 2.20513 -135.48992 623.88893
|
|
2585.0000 -139.53629 -135.33055 4.20574 2.20854 -135.43944 610.05586
|
|
2590.0000 -140.37452 -135.97692 4.39760 2.17808 -135.89054 579.80552
|
|
2595.0000 -140.59162 -136.75452 3.83710 2.12639 -136.65608 547.04199
|
|
2600.0000 -141.42821 -136.89588 4.53234 2.12624 -136.65831 548.60479
|
|
2605.0000 -140.47212 -136.42321 4.04891 2.12891 -136.61876 570.00408
|
|
2610.0000 -139.65807 -135.33562 4.32245 2.18163 -135.83793 607.07458
|
|
2615.0000 -140.99946 -135.94863 5.05083 2.19615 -135.62285 590.11899
|
|
2620.0000 -139.99605 -136.04633 3.94972 2.16396 -136.09962 600.62761
|
|
2625.0000 -141.01336 -137.38232 3.63104 2.16099 -136.14371 570.76110
|
|
2630.0000 -141.29699 -137.61230 3.68469 2.05374 -137.73220 498.26201
|
|
2635.0000 -141.52064 -137.65682 3.86382 2.08976 -137.19868 537.23092
|
|
2640.0000 -141.35527 -137.53597 3.81931 2.05720 -137.68092 520.00829
|
|
2645.0000 -140.67077 -135.96926 4.70150 2.14528 -136.37638 607.94245
|
|
2650.0000 -140.87625 -136.63841 4.23785 2.12465 -136.68189 586.50783
|
|
2655.0000 -140.42456 -136.11425 4.31031 2.14446 -136.38850 572.42408
|
|
2660.0000 -139.78515 -135.14721 4.63794 2.20436 -135.50133 624.32721
|
|
2665.0000 -141.81389 -137.61791 4.19598 2.15920 -136.17021 594.21659
|
|
2670.0000 -141.28506 -137.87043 3.41463 2.04138 -137.91519 504.88891
|
|
2675.0000 -140.87617 -137.07991 3.79626 2.05267 -137.74798 510.67662
|
|
2680.0000 -140.33045 -136.67856 3.65189 2.09071 -137.18464 553.91588
|
|
2685.0000 -140.26426 -136.63339 3.63087 2.14586 -136.36780 576.94777
|
|
2690.0000 -140.91544 -136.58843 4.32701 2.13107 -136.58686 559.61941
|
|
2695.0000 -141.04680 -136.43610 4.61070 2.10576 -136.96162 572.21516
|
|
2700.0000 -141.39883 -136.95078 4.44805 2.14392 -136.39649 595.96041
|
|
2705.0000 -140.80740 -136.82170 3.98571 2.09931 -137.05716 556.79664
|
|
2710.0000 -140.56157 -137.14651 3.41506 2.15095 -136.29232 586.20126
|
|
2715.0000 -140.82607 -136.86388 3.96219 2.10913 -136.91181 551.34248
|
|
2720.0000 -140.70159 -136.40161 4.29998 2.11357 -136.84599 550.88626
|
|
2725.0000 -139.36780 -134.57791 4.78989 2.20340 -135.51555 612.79750
|
|
2730.0000 -140.37913 -137.10384 3.27529 2.13566 -136.51883 556.03479
|
|
2735.0000 -140.60263 -137.24939 3.35325 2.09471 -137.12528 539.78248
|
|
2740.0000 -141.12223 -136.66837 4.45385 2.11020 -136.89589 549.28880
|
|
2745.0000 -140.40091 -136.27297 4.12795 2.14506 -136.37963 584.01751
|
|
2750.0000 -140.96612 -135.77432 5.19181 2.15540 -136.22639 616.69743
|
|
MELTING PROCESS: loop number 12 T-loop= 599.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 599.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.95707 -2.09678 0.44058
|
|
force_rgl> df(natom) 0.21089 -2.41330 -0.51581
|
|
2755.0000 -140.57678 -136.63294 3.94384 2.15166 -136.28181 589.85659
|
|
2760.0000 -140.20691 -136.58505 3.62187 2.14324 -136.40660 552.03366
|
|
2765.0000 -140.41701 -136.19434 4.22267 2.12574 -136.66569 550.59170
|
|
2770.0000 -139.33266 -134.94461 4.38805 2.18797 -135.74408 624.92248
|
|
2775.0000 -139.39674 -134.66649 4.73025 2.27573 -134.44418 674.20059
|
|
2780.0000 -140.29342 -136.21448 4.07894 2.23459 -135.05352 636.06104
|
|
2785.0000 -140.88324 -136.03388 4.84937 2.15315 -136.25971 603.96707
|
|
2790.0000 -138.89976 -134.20772 4.69204 2.21213 -135.38629 656.81061
|
|
2795.0000 -140.27819 -135.90898 4.36921 2.22738 -135.16036 650.62675
|
|
2800.0000 -141.07032 -136.89626 4.17406 2.12795 -136.63308 601.60245
|
|
2805.0000 -140.62425 -136.78610 3.83816 2.11421 -136.83658 586.40083
|
|
2810.0000 -140.37305 -136.95447 3.41859 2.07059 -137.48256 526.48679
|
|
2815.0000 -139.95470 -136.09411 3.86060 2.16882 -136.02776 587.80699
|
|
2820.0000 -140.27070 -135.85609 4.41461 2.16810 -136.03836 581.04015
|
|
2825.0000 -140.32683 -135.07445 5.25237 2.22767 -135.15603 670.99954
|
|
2830.0000 -139.88654 -135.69618 4.19036 2.21918 -135.28183 679.71164
|
|
2835.0000 -141.33593 -136.61660 4.71933 2.16892 -136.02618 609.50926
|
|
2840.0000 -140.90459 -136.25646 4.64813 2.14082 -136.44237 571.39092
|
|
2845.0000 -140.52657 -135.93439 4.59218 2.17564 -135.92668 598.08956
|
|
2850.0000 -140.08817 -136.12181 3.96636 2.16036 -136.15299 604.88552
|
|
2855.0000 -141.01012 -136.36427 4.64585 2.17680 -135.90949 616.77062
|
|
2860.0000 -140.61819 -136.13535 4.48284 2.15975 -136.16200 588.37680
|
|
2865.0000 -140.14298 -135.10088 5.04210 2.19704 -135.60974 644.50451
|
|
2870.0000 -140.74873 -135.36143 5.38730 2.21916 -135.28215 631.82732
|
|
2875.0000 -141.57396 -136.78162 4.79234 2.15832 -136.18321 596.03988
|
|
2880.0000 -141.09102 -137.09453 3.99649 2.10071 -137.03652 542.85259
|
|
2885.0000 -140.94694 -136.62795 4.31899 2.11553 -136.81700 554.70176
|
|
2890.0000 -141.47457 -135.54950 5.92507 2.14857 -136.32756 590.05408
|
|
2895.0000 -139.88663 -135.59011 4.29652 2.17499 -135.93633 618.56964
|
|
2900.0000 -140.69169 -135.93336 4.75833 2.17936 -135.87158 610.10893
|
|
2905.0000 -140.77541 -135.88499 4.89042 2.16600 -136.06946 645.69123
|
|
2910.0000 -141.81688 -136.75707 5.05981 2.14576 -136.36917 609.09895
|
|
2915.0000 -140.39412 -136.93208 3.46204 2.09919 -137.05899 560.70327
|
|
2920.0000 -141.15068 -136.94726 4.20343 2.08445 -137.27735 544.56588
|
|
2925.0000 -139.70152 -135.87967 3.82185 2.14094 -136.44064 587.71553
|
|
2930.0000 -140.71874 -135.73030 4.98844 2.20113 -135.54919 614.36777
|
|
2935.0000 -139.99421 -135.66124 4.33297 2.22308 -135.22408 638.89853
|
|
2940.0000 -139.91528 -135.41035 4.50493 2.22645 -135.17418 629.87222
|
|
2945.0000 -140.50703 -135.38041 5.12662 2.22337 -135.21980 610.20769
|
|
2950.0000 -141.28287 -136.71010 4.57277 2.19063 -135.70460 646.22345
|
|
2955.0000 -140.56010 -136.24040 4.31970 2.10749 -136.93606 547.51152
|
|
2960.0000 -140.45733 -136.62012 3.83722 2.13415 -136.54112 557.91380
|
|
2965.0000 -141.09979 -137.12884 3.97095 2.11579 -136.81313 571.97257
|
|
2970.0000 -140.19312 -135.74090 4.45222 2.14149 -136.43255 577.79241
|
|
2975.0000 -140.57488 -135.94752 4.62736 2.16024 -136.15479 589.86827
|
|
2980.0000 -140.15384 -135.34195 4.81189 2.19864 -135.58606 624.21908
|
|
2985.0000 -139.94752 -135.40477 4.54274 2.21953 -135.27669 640.02133
|
|
2990.0000 -140.55751 -135.87246 4.68505 2.22524 -135.19213 651.22060
|
|
2995.0000 -140.12171 -136.07647 4.04524 2.17547 -135.92915 604.09271
|
|
3000.0000 -140.86230 -135.97480 4.88749 2.19289 -135.67125 615.03847
|
|
MELTING PROCESS: loop number 13 T-loop= 624.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 624.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.02423 -0.90749 0.51724
|
|
force_rgl> df(natom) 0.10796 0.08585 -0.08202
|
|
3005.0000 -140.86994 -136.05847 4.81147 2.18155 -135.83916 619.43645
|
|
3010.0000 -141.08335 -136.68465 4.39870 2.19409 -135.65338 623.14749
|
|
3015.0000 -140.50421 -136.19402 4.31019 2.16762 -136.04541 600.74508
|
|
3020.0000 -140.01425 -135.20736 4.80688 2.19412 -135.65297 636.13710
|
|
3025.0000 -140.20815 -136.07708 4.13107 2.17606 -135.92051 640.06157
|
|
3030.0000 -140.37105 -135.90467 4.46638 2.19188 -135.68617 646.60296
|
|
3035.0000 -139.91762 -135.45111 4.46650 2.19678 -135.61359 623.32539
|
|
3040.0000 -139.79225 -134.83158 4.96067 2.23885 -134.99044 668.07681
|
|
3045.0000 -140.68040 -134.31085 6.36955 2.29052 -134.22517 710.45246
|
|
3050.0000 -138.99068 -134.68625 4.30443 2.28629 -134.28778 702.67351
|
|
3055.0000 -139.21760 -134.24411 4.97350 2.25246 -134.78892 657.97052
|
|
3060.0000 -139.11360 -134.80115 4.31244 2.25154 -134.80248 664.90486
|
|
3065.0000 -140.22748 -134.68822 5.53926 2.22979 -135.12466 648.34746
|
|
3070.0000 -139.61807 -134.51692 5.10115 2.25632 -134.73181 677.12879
|
|
3075.0000 -139.02444 -133.41527 5.60917 2.31172 -133.91122 726.66085
|
|
3080.0000 -140.45367 -135.64462 4.80905 2.24217 -134.94132 639.88446
|
|
3085.0000 -140.78811 -136.67232 4.11580 2.14555 -136.37239 586.40668
|
|
3090.0000 -141.88226 -136.95585 4.92641 2.10019 -137.04413 569.66469
|
|
3095.0000 -140.25808 -135.95582 4.30226 2.11683 -136.79770 561.09040
|
|
3100.0000 -139.98279 -135.43880 4.54399 2.18682 -135.76103 624.93514
|
|
3105.0000 -139.66471 -135.08093 4.58378 2.23752 -135.01012 672.78349
|
|
3110.0000 -140.89152 -136.05827 4.83325 2.18947 -135.72179 630.21370
|
|
3115.0000 -140.03473 -135.00329 5.03143 2.21103 -135.40255 647.96375
|
|
3120.0000 -141.35831 -137.00075 4.35757 2.17663 -135.91196 628.56455
|
|
3125.0000 -140.40153 -135.82514 4.57639 2.17261 -135.97162 605.06733
|
|
3130.0000 -140.67231 -136.43777 4.23455 2.14889 -136.32287 571.30981
|
|
3135.0000 -139.83304 -135.38448 4.44856 2.20715 -135.45992 635.47015
|
|
3140.0000 -139.71792 -135.47375 4.24417 2.20008 -135.56473 604.74398
|
|
3145.0000 -139.60698 -134.51114 5.09584 2.23521 -135.04442 649.13161
|
|
3150.0000 -139.67151 -135.08380 4.58771 2.27953 -134.38803 670.54231
|
|
3155.0000 -140.59388 -136.17247 4.42141 2.20318 -135.51879 608.57233
|
|
3160.0000 -140.00977 -135.22360 4.78617 2.22535 -135.19038 636.14613
|
|
3165.0000 -139.57386 -134.64831 4.92555 2.24906 -134.83933 662.87535
|
|
3170.0000 -140.93173 -135.97480 4.95693 2.23060 -135.11267 634.53279
|
|
3175.0000 -139.73758 -134.95498 4.78259 2.20817 -135.44494 630.27432
|
|
3180.0000 -139.75775 -134.10099 5.65675 2.28401 -134.32167 703.68388
|
|
3185.0000 -139.36738 -134.23715 5.13023 2.27437 -134.46433 692.09289
|
|
3190.0000 -139.77760 -134.93006 4.84753 2.28445 -134.31516 694.18446
|
|
3195.0000 -139.77794 -135.11941 4.65852 2.23991 -134.97477 626.27627
|
|
3200.0000 -139.74348 -135.27795 4.46553 2.23597 -135.03317 639.66265
|
|
3205.0000 -140.73097 -136.47710 4.25387 2.15176 -136.28040 579.73119
|
|
3210.0000 -140.29802 -134.41439 5.88363 2.21423 -135.35516 611.42621
|
|
3215.0000 -139.82470 -135.55880 4.26590 2.22324 -135.22170 632.42696
|
|
3220.0000 -140.08033 -135.44932 4.63101 2.22896 -135.13700 661.24876
|
|
3225.0000 -140.83098 -137.24015 3.59083 2.17191 -135.98191 617.88210
|
|
3230.0000 -140.51957 -136.69325 3.82632 2.09111 -137.17858 523.28320
|
|
3235.0000 -140.37135 -135.77561 4.59574 2.16985 -136.01238 609.93975
|
|
3240.0000 -140.00857 -134.88960 5.11897 2.25466 -134.75634 658.76790
|
|
3245.0000 -139.88649 -135.78653 4.09996 2.19403 -135.65430 602.82689
|
|
3250.0000 -140.31793 -135.55509 4.76284 2.16323 -136.11047 596.90622
|
|
MELTING PROCESS: loop number 14 T-loop= 649.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 649.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.85128 1.12109 1.27730
|
|
force_rgl> df(natom) 1.56613 1.30551 -2.21332
|
|
3255.0000 -140.14711 -134.97139 5.17572 2.23523 -135.04402 635.60149
|
|
3260.0000 -139.07286 -134.61353 4.45934 2.28443 -134.31537 695.00501
|
|
3265.0000 -139.33219 -134.91143 4.42076 2.24439 -134.90848 643.03433
|
|
3270.0000 -140.61770 -135.49769 5.12001 2.22181 -135.24282 657.36702
|
|
3275.0000 -140.40822 -134.93198 5.47624 2.21277 -135.37677 625.11951
|
|
3280.0000 -140.25206 -135.29086 4.96120 2.20687 -135.46414 634.96081
|
|
3285.0000 -139.31667 -135.48430 3.83237 2.23998 -134.97371 646.03145
|
|
3290.0000 -139.25120 -134.39640 4.85480 2.24488 -134.90115 658.99379
|
|
3295.0000 -139.14767 -135.48920 3.65847 2.25048 -134.81827 642.25654
|
|
3300.0000 -139.91425 -135.74012 4.17413 2.17837 -135.88619 581.97159
|
|
3305.0000 -140.17852 -135.61629 4.56223 2.19537 -135.63449 632.31060
|
|
3310.0000 -140.52557 -136.57829 3.94727 2.19039 -135.70821 613.35162
|
|
3315.0000 -140.30649 -135.91876 4.38772 2.14737 -136.34536 575.32261
|
|
3320.0000 -138.77506 -134.67796 4.09710 2.16766 -136.04484 604.06721
|
|
3325.0000 -139.42420 -134.96116 4.46304 2.26086 -134.66443 672.56885
|
|
3330.0000 -140.06934 -134.97628 5.09305 2.24241 -134.93771 636.74471
|
|
3335.0000 -138.34226 -134.48550 3.85675 2.24673 -134.87374 624.38437
|
|
3340.0000 -138.75100 -133.11149 5.63951 2.32206 -133.75802 713.98877
|
|
3345.0000 -139.08360 -134.56285 4.52075 2.33485 -133.56865 736.75496
|
|
3350.0000 -140.10157 -135.42457 4.67700 2.25654 -134.72855 664.22578
|
|
3355.0000 -140.60164 -135.47772 5.12392 2.22776 -135.15469 660.55770
|
|
3360.0000 -140.82115 -136.00827 4.81289 2.21358 -135.36477 656.28537
|
|
3365.0000 -139.52810 -134.90562 4.62248 2.22413 -135.20855 632.84774
|
|
3370.0000 -140.14406 -135.01204 5.13202 2.22862 -135.14202 641.72392
|
|
3375.0000 -140.53896 -134.76637 5.77259 2.22460 -135.20153 649.16278
|
|
3380.0000 -138.45021 -133.87948 4.57072 2.26069 -134.66706 681.82501
|
|
3385.0000 -139.48755 -133.31074 6.17681 2.32531 -133.70987 705.31379
|
|
3390.0000 -140.56044 -135.50888 5.05156 2.28642 -134.28593 677.91663
|
|
3395.0000 -140.59472 -136.00078 4.59394 2.17963 -135.86764 605.47901
|
|
3400.0000 -139.50540 -134.88222 4.62318 2.25511 -134.74971 660.87696
|
|
3405.0000 -140.23802 -135.30903 4.92899 2.24714 -134.86766 658.75131
|
|
3410.0000 -139.72508 -135.13586 4.58922 2.24988 -134.82706 701.23589
|
|
3415.0000 -139.18033 -134.39249 4.78783 2.25783 -134.70942 664.90519
|
|
3420.0000 -140.23924 -135.38620 4.85304 2.25201 -134.79550 651.67387
|
|
3425.0000 -139.72550 -135.22256 4.50294 2.23642 -135.02640 629.58383
|
|
3430.0000 -140.48646 -135.70579 4.78067 2.19838 -135.58990 573.26083
|
|
3435.0000 -138.26297 -133.62245 4.64052 2.26596 -134.58899 668.48155
|
|
3440.0000 -138.59734 -133.44757 5.14977 2.38314 -132.85348 775.37765
|
|
3445.0000 -138.80182 -134.42083 4.38099 2.31100 -133.92181 695.16379
|
|
3450.0000 -138.84432 -133.74281 5.10151 2.32229 -133.75472 712.65260
|
|
3455.0000 -139.59694 -135.54024 4.05669 2.26031 -134.67260 668.15685
|
|
3460.0000 -140.15582 -134.87973 5.27609 2.25613 -134.73453 658.58642
|
|
3465.0000 -139.56311 -135.09585 4.46726 2.22097 -135.25531 653.43251
|
|
3470.0000 -139.91606 -136.08635 3.82970 2.18322 -135.81441 623.94806
|
|
3475.0000 -139.42698 -134.84579 4.58118 2.23243 -135.08550 661.23559
|
|
3480.0000 -139.72777 -135.10097 4.62680 2.22573 -135.18478 645.89545
|
|
3485.0000 -139.69158 -134.85684 4.83474 2.25521 -134.74814 665.77452
|
|
3490.0000 -139.84273 -134.98754 4.85519 2.20637 -135.47157 627.15874
|
|
3495.0000 -139.85581 -135.37039 4.48541 2.20735 -135.45710 636.83469
|
|
3500.0000 -140.44380 -135.01558 5.42823 2.25136 -134.80524 674.97105
|
|
MELTING PROCESS: loop number 15 T-loop= 674.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 674.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.56831 -1.98770 -0.07480
|
|
force_rgl> df(natom) 0.23042 0.95356 -1.78633
|
|
3505.0000 -140.19907 -135.89479 4.30428 2.18490 -135.78955 634.34039
|
|
3510.0000 -140.43278 -135.68274 4.75004 2.19441 -135.64872 617.36896
|
|
3515.0000 -140.40685 -135.54263 4.86422 2.22632 -135.17612 635.61275
|
|
3520.0000 -140.73969 -136.19344 4.54625 2.20852 -135.43963 615.45940
|
|
3525.0000 -140.21637 -135.78489 4.43148 2.17568 -135.92607 593.42503
|
|
3530.0000 -141.12875 -136.15548 4.97327 2.19405 -135.65406 642.94019
|
|
3535.0000 -140.78416 -135.85560 4.92856 2.18088 -135.84904 626.52994
|
|
3540.0000 -139.41800 -134.62554 4.79246 2.17818 -135.88910 634.48363
|
|
3545.0000 -138.91115 -133.57032 5.34083 2.29215 -134.20102 692.55153
|
|
3550.0000 -139.49961 -133.95774 5.54187 2.32152 -133.76602 702.39277
|
|
3555.0000 -139.35742 -134.55750 4.79991 2.32442 -133.72304 723.75399
|
|
3560.0000 -140.39187 -134.60667 5.78519 2.24887 -134.84208 643.36239
|
|
3565.0000 -138.82700 -133.91864 4.90836 2.28719 -134.27453 710.28172
|
|
3570.0000 -139.35385 -134.78101 4.57284 2.30099 -134.07012 708.25528
|
|
3575.0000 -139.88405 -134.41959 5.46446 2.23718 -135.01527 655.32998
|
|
3580.0000 -140.06935 -134.53319 5.53617 2.26114 -134.66035 652.16657
|
|
3585.0000 -138.37286 -133.23586 5.13700 2.29444 -134.16713 691.13694
|
|
3590.0000 -137.76744 -133.18113 4.58631 2.37471 -132.97826 725.78492
|
|
3595.0000 -139.40882 -134.56432 4.84450 2.27403 -134.46937 687.25095
|
|
3600.0000 -140.28631 -135.05842 5.22789 2.24890 -134.84166 681.58033
|
|
3605.0000 -138.89469 -134.39403 4.50065 2.25168 -134.80047 681.70006
|
|
3610.0000 -139.50770 -135.30574 4.20196 2.23576 -135.03629 636.45375
|
|
3615.0000 -139.13737 -134.70071 4.43666 2.20441 -135.50052 645.54776
|
|
3620.0000 -140.31770 -135.23699 5.08070 2.23262 -135.08277 663.54287
|
|
3625.0000 -140.28790 -136.25515 4.03275 2.18533 -135.78319 626.50497
|
|
3630.0000 -139.83288 -134.61615 5.21673 2.20268 -135.52621 630.18814
|
|
3635.0000 -139.61756 -133.75275 5.86481 2.28838 -134.25691 688.39663
|
|
3640.0000 -139.99435 -135.12807 4.86628 2.23654 -135.02476 653.37210
|
|
3645.0000 -139.57220 -134.88102 4.69117 2.25606 -134.73558 663.60076
|
|
3650.0000 -140.20562 -134.49693 5.70869 2.28767 -134.26739 708.88971
|
|
3655.0000 -140.46483 -135.51201 4.95281 2.22812 -135.14939 669.68383
|
|
3660.0000 -138.95534 -133.06207 5.89327 2.29205 -134.20251 681.40920
|
|
3665.0000 -140.07016 -133.69818 6.37198 2.31764 -133.82346 712.25283
|
|
3670.0000 -140.26788 -135.87077 4.39711 2.25675 -134.72538 670.36645
|
|
3675.0000 -139.51095 -134.57233 4.93862 2.22717 -135.16353 645.24517
|
|
3680.0000 -140.11596 -135.58776 4.52820 2.22768 -135.15590 648.17588
|
|
3685.0000 -139.77272 -135.18257 4.59015 2.20592 -135.47825 633.33111
|
|
3690.0000 -138.54349 -133.67208 4.87141 2.28121 -134.36309 663.38423
|
|
3695.0000 -139.86179 -134.77515 5.08664 2.28412 -134.31996 717.04117
|
|
3700.0000 -139.95500 -135.31877 4.63623 2.24234 -134.93879 660.58921
|
|
3705.0000 -139.77892 -134.42826 5.35066 2.25527 -134.74722 650.78562
|
|
3710.0000 -140.80434 -134.80011 6.00423 2.29033 -134.22797 693.92093
|
|
3715.0000 -138.66659 -133.41540 5.25119 2.28771 -134.26683 705.37490
|
|
3720.0000 -139.50177 -134.27288 5.22889 2.29229 -134.19905 680.00695
|
|
3725.0000 -138.39655 -134.42774 3.96881 2.29830 -134.10999 712.99126
|
|
3730.0000 -139.64869 -134.05052 5.59817 2.34308 -133.44672 741.99337
|
|
3735.0000 -140.22973 -134.92063 5.30909 2.26710 -134.57201 685.15409
|
|
3740.0000 -140.00434 -135.18543 4.81891 2.21135 -135.39783 638.49963
|
|
3745.0000 -139.49834 -135.45440 4.04394 2.22023 -135.26628 663.92675
|
|
3750.0000 -139.88973 -135.22687 4.66286 2.17322 -135.96256 619.36647
|
|
MELTING PROCESS: loop number 16 T-loop= 699.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 699.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.61440 -0.61690 2.73485
|
|
force_rgl> df(natom) 1.55430 -2.66910 -1.96367
|
|
3755.0000 -139.20048 -134.34599 4.85449 2.23647 -135.02572 661.05555
|
|
3760.0000 -139.30717 -134.34836 4.95881 2.29582 -134.14677 694.39311
|
|
3765.0000 -139.65011 -134.59088 5.05923 2.26928 -134.53985 699.51574
|
|
3770.0000 -139.55214 -134.30408 5.24805 2.31150 -133.91449 716.99368
|
|
3775.0000 -138.98994 -134.55362 4.43632 2.29573 -134.14797 698.39976
|
|
3780.0000 -140.22880 -134.86866 5.36014 2.27429 -134.46561 688.13785
|
|
3785.0000 -139.26798 -133.52514 5.74284 2.30566 -134.00091 692.25878
|
|
3790.0000 -139.21962 -133.89730 5.32232 2.29664 -134.13450 711.19629
|
|
3795.0000 -139.38774 -133.60373 5.78402 2.30386 -134.02757 694.40657
|
|
3800.0000 -139.79744 -134.49179 5.30564 2.27640 -134.43427 682.35695
|
|
3805.0000 -139.59724 -134.33799 5.25925 2.27021 -134.52604 691.26162
|
|
3810.0000 -139.27933 -134.93521 4.34412 2.27627 -134.43632 695.22819
|
|
3815.0000 -139.52963 -133.75169 5.77794 2.27503 -134.45463 678.89323
|
|
3820.0000 -139.22520 -134.57315 4.65206 2.31348 -133.88512 688.87446
|
|
3825.0000 -139.38675 -134.17124 5.21551 2.21461 -135.34947 633.38934
|
|
3830.0000 -139.05782 -134.34561 4.71221 2.28524 -134.30345 682.21642
|
|
3835.0000 -139.54197 -133.14150 6.40047 2.26748 -134.56649 683.80366
|
|
3840.0000 -139.58768 -135.31312 4.27456 2.30369 -134.03013 698.98142
|
|
3845.0000 -139.82899 -135.05535 4.77364 2.23484 -135.04985 666.27180
|
|
3850.0000 -140.16514 -135.21836 4.94679 2.23785 -135.00526 656.74278
|
|
3855.0000 -140.25270 -134.78327 5.46942 2.22571 -135.18507 655.15281
|
|
3860.0000 -139.57695 -134.46882 5.10813 2.24311 -134.92732 664.37266
|
|
3865.0000 -139.38438 -134.29468 5.08970 2.23093 -135.10774 645.57807
|
|
3870.0000 -138.86901 -133.85605 5.01296 2.37309 -133.00226 740.38301
|
|
3875.0000 -139.30049 -134.56045 4.74004 2.29174 -134.20715 670.21330
|
|
3880.0000 -139.41349 -134.07280 5.34069 2.30630 -133.99141 712.16726
|
|
3885.0000 -138.58963 -133.82350 4.76613 2.32908 -133.65413 738.82807
|
|
3890.0000 -140.17664 -134.98932 5.18732 2.24609 -134.88320 656.62139
|
|
3895.0000 -140.42035 -135.04525 5.37509 2.21406 -135.35769 635.68968
|
|
3900.0000 -139.61368 -134.48041 5.13327 2.28928 -134.24350 683.47341
|
|
3905.0000 -139.17876 -133.62954 5.54923 2.28939 -134.24196 645.83049
|
|
3910.0000 -138.56107 -132.62023 5.94084 2.38787 -132.78334 771.80329
|
|
3915.0000 -139.87742 -135.53774 4.33968 2.28730 -134.27285 686.21791
|
|
3920.0000 -139.29046 -134.94874 4.34172 2.22863 -135.14190 634.93784
|
|
3925.0000 -140.62612 -135.77211 4.85402 2.24985 -134.82750 676.68176
|
|
3930.0000 -140.04983 -134.62576 5.42407 2.25868 -134.69678 665.28221
|
|
3935.0000 -138.43217 -131.46164 6.97053 2.37993 -132.90088 754.21263
|
|
3940.0000 -138.45582 -132.39909 6.05673 2.44465 -131.94245 782.89134
|
|
3945.0000 -138.08548 -132.83088 5.25460 2.38967 -132.75663 753.50121
|
|
3950.0000 -137.35216 -131.70805 5.64411 2.44841 -131.88669 824.04866
|
|
3955.0000 -139.02163 -134.24885 4.77278 2.36412 -133.13514 734.14393
|
|
3960.0000 -138.95985 -133.61383 5.34602 2.33462 -133.57201 712.58168
|
|
3965.0000 -140.00587 -134.78641 5.21946 2.25036 -134.82007 661.90487
|
|
3970.0000 -139.79439 -135.36493 4.42946 2.22094 -135.25579 635.52275
|
|
3975.0000 -140.78858 -135.17214 5.61644 2.25591 -134.73784 663.30034
|
|
3980.0000 -139.51297 -133.27022 6.24274 2.29158 -134.20956 691.88801
|
|
3985.0000 -139.26903 -134.01631 5.25272 2.33153 -133.61783 706.21748
|
|
3990.0000 -140.33332 -136.07403 4.25929 2.24288 -134.93086 656.22386
|
|
3995.0000 -139.97920 -135.18899 4.79022 2.16665 -136.05982 608.53772
|
|
4000.0000 -139.19061 -135.08654 4.10407 2.24070 -134.96315 691.05907
|
|
MELTING PROCESS: loop number 17 T-loop= 724.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 724.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.71725 -1.09959 -1.29550
|
|
force_rgl> df(natom) 0.88047 -0.36875 2.35011
|
|
4005.0000 -139.12781 -134.24333 4.88449 2.28549 -134.29974 706.44004
|
|
4010.0000 -139.28600 -132.89430 6.39170 2.33026 -133.63658 699.03111
|
|
4015.0000 -138.14271 -133.39403 4.74868 2.35211 -133.31305 747.23604
|
|
4020.0000 -138.04962 -132.25953 5.79009 2.33243 -133.60440 704.25005
|
|
4025.0000 -136.96941 -131.80390 5.16551 2.46725 -131.60763 800.01378
|
|
4030.0000 -138.84012 -132.62021 6.21990 2.41744 -132.34535 796.38697
|
|
4035.0000 -137.38339 -131.63123 5.75216 2.47218 -131.53467 806.30601
|
|
4040.0000 -138.70516 -133.22818 5.47698 2.40972 -132.45974 761.93667
|
|
4045.0000 -139.02417 -133.63037 5.39380 2.33851 -133.51443 726.10988
|
|
4050.0000 -139.10628 -134.14417 4.96212 2.31407 -133.87645 702.34230
|
|
4055.0000 -139.13806 -134.26013 4.87793 2.31640 -133.84189 733.78099
|
|
4060.0000 -138.93057 -133.96648 4.96409 2.32553 -133.70673 687.79236
|
|
4065.0000 -138.28156 -132.32736 5.95420 2.35401 -133.28490 743.35961
|
|
4070.0000 -139.28621 -134.32940 4.95680 2.39454 -132.68461 788.31295
|
|
4075.0000 -138.20615 -133.40473 4.80142 2.33698 -133.53708 721.79967
|
|
4080.0000 -138.44517 -133.71614 4.72903 2.34602 -133.40323 729.00279
|
|
4085.0000 -137.76706 -132.83185 4.93521 2.31121 -133.91881 653.88716
|
|
4090.0000 -139.52511 -134.70226 4.82285 2.32128 -133.76969 718.55906
|
|
4095.0000 -139.42713 -133.98938 5.43774 2.28700 -134.27740 712.74696
|
|
4100.0000 -139.55140 -134.45824 5.09317 2.30868 -133.95623 726.92111
|
|
4105.0000 -138.90957 -133.58713 5.32244 2.25783 -134.70934 661.65964
|
|
4110.0000 -138.28186 -133.23204 5.04982 2.37119 -133.03044 733.92460
|
|
4115.0000 -139.73852 -134.68829 5.05023 2.28552 -134.29925 701.46245
|
|
4120.0000 -138.87103 -134.42011 4.45092 2.27139 -134.50852 705.94562
|
|
4125.0000 -139.97839 -135.05387 4.92453 2.28986 -134.23490 705.79334
|
|
4130.0000 -139.16284 -134.71457 4.44827 2.23687 -135.01984 650.72431
|
|
4135.0000 -139.57191 -135.19439 4.37752 2.23942 -134.98198 663.67451
|
|
4140.0000 -139.96886 -135.26002 4.70884 2.24777 -134.85833 657.57922
|
|
4145.0000 -139.55541 -135.15709 4.39833 2.25342 -134.77475 671.70228
|
|
4150.0000 -138.78446 -134.20984 4.57462 2.26316 -134.63043 660.79272
|
|
4155.0000 -139.50527 -134.33154 5.17372 2.27298 -134.48501 663.79956
|
|
4160.0000 -139.51245 -134.44648 5.06597 2.35695 -133.24134 742.94508
|
|
4165.0000 -139.59521 -134.81510 4.78012 2.24145 -134.95190 682.38084
|
|
4170.0000 -139.30898 -133.47777 5.83122 2.30361 -134.03133 712.29664
|
|
4175.0000 -139.40455 -133.93758 5.46698 2.33509 -133.56511 717.04796
|
|
4180.0000 -138.85923 -134.38614 4.47309 2.29901 -134.09946 699.68990
|
|
4185.0000 -138.95702 -134.01186 4.94516 2.29884 -134.10202 685.01233
|
|
4190.0000 -138.43829 -133.38114 5.05716 2.33716 -133.53442 699.12159
|
|
4195.0000 -139.43880 -134.93704 4.50176 2.30329 -134.03602 699.87491
|
|
4200.0000 -140.21258 -133.73621 6.47637 2.29313 -134.18650 723.41073
|
|
4205.0000 -138.40339 -133.32209 5.08130 2.35505 -133.26937 741.02300
|
|
4210.0000 -138.90528 -134.04465 4.86062 2.35913 -133.20903 729.44146
|
|
4215.0000 -139.14103 -134.63996 4.50107 2.27341 -134.47858 697.18522
|
|
4220.0000 -139.92633 -133.84992 6.07642 2.29819 -134.11161 675.92527
|
|
4225.0000 -138.81019 -134.39736 4.41283 2.29020 -134.22989 712.73598
|
|
4230.0000 -139.46960 -134.69988 4.76972 2.28286 -134.33864 681.86298
|
|
4235.0000 -140.85325 -135.50235 5.35090 2.27769 -134.41518 687.68775
|
|
4240.0000 -140.27335 -134.84831 5.42503 2.23552 -135.03977 665.49590
|
|
4245.0000 -139.39722 -133.71717 5.68005 2.31521 -133.85952 710.64965
|
|
4250.0000 -138.84004 -132.93160 5.90844 2.33982 -133.49501 720.32799
|
|
MELTING PROCESS: loop number 18 T-loop= 749.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 749.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.18437 -3.69132 -3.58175
|
|
force_rgl> df(natom) 3.03041 -1.16789 0.34609
|
|
4255.0000 -138.85239 -133.42963 5.42275 2.31907 -133.80236 725.42464
|
|
4260.0000 -139.15053 -133.63793 5.51260 2.33085 -133.62783 695.89887
|
|
4265.0000 -137.66814 -132.20071 5.46743 2.38435 -132.83545 727.31119
|
|
4270.0000 -137.65765 -131.62580 6.03185 2.47343 -131.51611 821.34052
|
|
4275.0000 -136.93996 -131.45375 5.48620 2.48014 -131.41672 820.68931
|
|
4280.0000 -138.33319 -132.56931 5.76388 2.40606 -132.51399 801.10938
|
|
4285.0000 -138.01688 -132.59971 5.41717 2.41633 -132.36182 769.57201
|
|
4290.0000 -138.69822 -132.68350 6.01471 2.39477 -132.68116 774.29887
|
|
4295.0000 -137.16570 -131.80819 5.35751 2.39051 -132.74423 754.66121
|
|
4300.0000 -138.37542 -132.29818 6.07725 2.43982 -132.01396 817.17479
|
|
4305.0000 -137.50337 -132.22302 5.28035 2.41403 -132.39593 787.50357
|
|
4310.0000 -139.01593 -133.63316 5.38276 2.39905 -132.61774 766.32221
|
|
4315.0000 -138.32502 -132.57308 5.75194 2.36353 -133.14387 738.06496
|
|
4320.0000 -138.87768 -133.15711 5.72057 2.37535 -132.96883 769.51801
|
|
4325.0000 -138.69071 -132.99627 5.69444 2.37302 -133.00327 784.41763
|
|
4330.0000 -138.51807 -133.30224 5.21583 2.35201 -133.31452 755.61637
|
|
4335.0000 -137.80738 -132.47726 5.33012 2.35404 -133.28440 744.02063
|
|
4340.0000 -138.55812 -133.30118 5.25694 2.37137 -133.02773 734.80710
|
|
4345.0000 -138.95953 -132.95660 6.00293 2.33849 -133.51468 723.85189
|
|
4350.0000 -138.87859 -133.28929 5.58930 2.35579 -133.25849 734.92717
|
|
4355.0000 -138.40625 -132.57200 5.83425 2.34770 -133.37836 716.38354
|
|
4360.0000 -138.94340 -134.09800 4.84541 2.36386 -133.13889 750.85934
|
|
4365.0000 -139.88783 -135.66423 4.22360 2.26434 -134.61297 674.31346
|
|
4370.0000 -139.80377 -135.42713 4.37664 2.18929 -135.72455 618.28567
|
|
4375.0000 -139.05585 -134.52716 4.52869 2.22877 -135.13980 632.99518
|
|
4380.0000 -138.03541 -132.49593 5.53948 2.34512 -133.41649 711.72823
|
|
4385.0000 -138.72252 -132.63255 6.08997 2.40113 -132.58691 754.90889
|
|
4390.0000 -138.70209 -133.44237 5.25972 2.37393 -132.98974 755.81542
|
|
4395.0000 -139.13168 -134.36878 4.76291 2.33716 -133.53449 741.20814
|
|
4400.0000 -138.36376 -133.07373 5.29003 2.33498 -133.56669 738.13415
|
|
4405.0000 -137.35052 -131.87937 5.47115 2.34537 -133.41281 731.50389
|
|
4410.0000 -138.68138 -133.60192 5.07947 2.42054 -132.29943 782.41268
|
|
4415.0000 -139.94614 -134.04251 5.90363 2.34712 -133.38697 734.99288
|
|
4420.0000 -138.46401 -132.00902 6.45500 2.38627 -132.80701 790.55891
|
|
4425.0000 -139.27722 -133.54358 5.73364 2.37106 -133.03239 778.03005
|
|
4430.0000 -138.72404 -134.55659 4.16745 2.33289 -133.59768 743.25996
|
|
4435.0000 -140.00267 -135.38677 4.61590 2.27034 -134.52414 683.17269
|
|
4440.0000 -140.23193 -134.53166 5.70026 2.24090 -134.96009 680.02007
|
|
4445.0000 -139.39188 -132.96168 6.43020 2.39063 -132.74254 788.93893
|
|
4450.0000 -137.46058 -131.47673 5.98385 2.40255 -132.56590 767.89876
|
|
4455.0000 -137.40400 -131.82999 5.57401 2.47079 -131.55529 786.94657
|
|
4460.0000 -137.94831 -131.53542 6.41289 2.47511 -131.49128 838.94473
|
|
4465.0000 -137.12688 -131.38471 5.74217 2.45978 -131.71826 809.66940
|
|
4470.0000 -137.31972 -131.40600 5.91372 2.48775 -131.30399 817.25413
|
|
4475.0000 -137.09783 -131.25761 5.84022 2.50322 -131.07496 830.41141
|
|
4480.0000 -138.18100 -132.03635 6.14465 2.41936 -132.31703 774.00100
|
|
4485.0000 -138.14907 -132.84251 5.30656 2.37167 -133.02324 736.39009
|
|
4490.0000 -138.16386 -133.06317 5.10069 2.39141 -132.73096 763.64817
|
|
4495.0000 -139.31343 -133.35368 5.95975 2.34654 -133.39553 730.17714
|
|
4500.0000 -138.15964 -132.48178 5.67786 2.37085 -133.03542 750.48470
|
|
MELTING PROCESS: loop number 19 T-loop= 774.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 774.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.55776 -1.11592 -0.56904
|
|
force_rgl> df(natom) 2.24287 0.27002 -0.13641
|
|
4505.0000 -137.83245 -131.99604 5.83641 2.44380 -131.95496 772.47006
|
|
4510.0000 -136.68599 -132.14606 4.53993 2.42239 -132.27213 774.08686
|
|
4515.0000 -137.63159 -133.01004 4.62155 2.40326 -132.55542 767.68678
|
|
4520.0000 -138.31178 -133.08822 5.22357 2.34659 -133.39472 731.71377
|
|
4525.0000 -137.18779 -132.80824 4.37956 2.40043 -132.59733 755.83301
|
|
4530.0000 -137.95272 -133.85755 4.09517 2.34442 -133.42684 712.88241
|
|
4535.0000 -138.07382 -131.92692 6.14689 2.36766 -133.08262 718.44585
|
|
4540.0000 -137.50066 -132.07626 5.42440 2.47902 -131.43328 795.64241
|
|
4545.0000 -138.53736 -132.61287 5.92448 2.38939 -132.76089 758.77203
|
|
4550.0000 -138.82658 -133.10574 5.72084 2.38104 -132.88456 735.73279
|
|
4555.0000 -138.22518 -132.56478 5.66040 2.36811 -133.07608 729.74330
|
|
4560.0000 -137.79237 -132.26450 5.52787 2.41581 -132.36948 796.80254
|
|
4565.0000 -138.38486 -132.75587 5.62900 2.41967 -132.31243 781.37317
|
|
4570.0000 -139.41285 -133.23317 6.17967 2.29405 -134.17298 717.05991
|
|
4575.0000 -137.10142 -132.08838 5.01304 2.39330 -132.70296 770.61791
|
|
4580.0000 -138.28434 -132.74772 5.53661 2.43071 -132.14892 797.94123
|
|
4585.0000 -137.92189 -132.25992 5.66197 2.44610 -131.92093 816.17807
|
|
4590.0000 -139.23165 -133.84131 5.39034 2.34990 -133.34574 712.26368
|
|
4595.0000 -138.66127 -133.01862 5.64265 2.36335 -133.14645 740.45867
|
|
4600.0000 -139.81295 -134.00870 5.80424 2.33444 -133.57472 716.91599
|
|
4605.0000 -138.44881 -133.06478 5.38404 2.35358 -133.29121 716.19045
|
|
4610.0000 -138.43982 -133.81255 4.62727 2.36542 -133.11585 753.78713
|
|
4615.0000 -138.90432 -133.20762 5.69670 2.31431 -133.87282 727.22600
|
|
4620.0000 -140.18885 -135.15846 5.03040 2.29952 -134.09195 701.83202
|
|
4625.0000 -138.73303 -133.60635 5.12667 2.26258 -134.63908 682.46792
|
|
4630.0000 -137.30173 -132.54193 4.75980 2.33993 -133.49333 738.57213
|
|
4635.0000 -138.87702 -132.48118 6.39584 2.40570 -132.51933 779.37407
|
|
4640.0000 -138.40291 -132.54811 5.85480 2.43412 -132.09828 785.59609
|
|
4645.0000 -138.06535 -132.87691 5.18844 2.40048 -132.59658 771.89183
|
|
4650.0000 -139.27020 -132.66004 6.61016 2.36098 -133.18164 748.75296
|
|
4655.0000 -139.75300 -134.00707 5.74593 2.32997 -133.64095 725.71783
|
|
4660.0000 -138.27670 -132.76266 5.51404 2.35168 -133.31930 727.69184
|
|
4665.0000 -139.37944 -133.10525 6.27419 2.35061 -133.33521 746.41375
|
|
4670.0000 -138.54143 -132.49259 6.04884 2.37287 -133.00545 785.98169
|
|
4675.0000 -139.34155 -134.34751 4.99403 2.33523 -133.56293 734.04072
|
|
4680.0000 -137.97369 -133.41405 4.55964 2.35197 -133.31512 706.61569
|
|
4685.0000 -137.29038 -132.22413 5.06625 2.36853 -133.06986 703.05639
|
|
4690.0000 -137.43504 -132.38937 5.04567 2.45138 -131.84275 794.53808
|
|
4695.0000 -138.24101 -132.67109 5.56992 2.40361 -132.55024 758.15679
|
|
4700.0000 -138.35231 -132.43529 5.91702 2.37645 -132.95252 756.31832
|
|
4705.0000 -137.36507 -131.19939 6.16568 2.42497 -132.23382 781.62720
|
|
4710.0000 -136.48094 -131.26412 5.21682 2.49031 -131.26604 817.20063
|
|
4715.0000 -135.07368 -129.37772 5.69596 2.55655 -130.28509 854.51898
|
|
4720.0000 -137.94280 -132.12829 5.81451 2.55047 -130.37511 908.17651
|
|
4725.0000 -137.24518 -131.46967 5.77552 2.46717 -131.60888 843.50151
|
|
4730.0000 -137.84396 -132.15197 5.69198 2.44463 -131.94272 783.80692
|
|
4735.0000 -138.38899 -131.96221 6.42678 2.43712 -132.05390 769.22682
|
|
4740.0000 -137.30825 -132.17967 5.12857 2.46369 -131.66035 805.34898
|
|
4745.0000 -138.09756 -132.59712 5.50044 2.37970 -132.90440 801.61462
|
|
4750.0000 -136.71533 -131.92476 4.79056 2.43610 -132.06898 814.00375
|
|
MELTING PROCESS: loop number 20 T-loop= 799.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 799.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.50867 -0.48802 -2.03615
|
|
force_rgl> df(natom) -0.47820 -1.54688 -1.10287
|
|
4755.0000 -138.23374 -131.76826 6.46548 2.42381 -132.25105 779.96161
|
|
4760.0000 -137.56840 -131.88944 5.67896 2.43478 -132.08853 784.50908
|
|
4765.0000 -137.67348 -131.94885 5.72463 2.45770 -131.74916 807.91587
|
|
4770.0000 -136.84215 -131.69968 5.14248 2.49439 -131.20571 816.88651
|
|
4775.0000 -136.27153 -130.63747 5.63405 2.51967 -130.83121 836.25544
|
|
4780.0000 -138.44116 -132.11097 6.33019 2.48667 -131.31998 801.18450
|
|
4785.0000 -137.22124 -131.08681 6.13443 2.43871 -132.03036 816.40696
|
|
4790.0000 -136.79522 -130.61579 6.17944 2.48446 -131.35283 839.53206
|
|
4795.0000 -137.97479 -131.74834 6.22646 2.54545 -130.44943 860.26106
|
|
4800.0000 -137.28765 -132.87634 4.41131 2.40936 -132.46503 768.30419
|
|
4805.0000 -137.64349 -131.85078 5.79271 2.41273 -132.41516 770.85494
|
|
4810.0000 -137.20266 -129.75136 7.45130 2.51734 -130.86571 857.49652
|
|
4815.0000 -136.04887 -129.15724 6.89163 2.60417 -129.57979 914.26869
|
|
4820.0000 -137.09900 -130.72701 6.37200 2.57994 -129.93863 873.06109
|
|
4825.0000 -137.33714 -131.66361 5.67352 2.49184 -131.24346 837.57452
|
|
4830.0000 -137.84250 -132.01644 5.82606 2.46137 -131.69469 826.94736
|
|
4835.0000 -138.69126 -132.65788 6.03338 2.39249 -132.71493 773.56144
|
|
4840.0000 -137.19369 -131.06992 6.12377 2.45346 -131.81187 828.38561
|
|
4845.0000 -137.34606 -131.68064 5.66542 2.46252 -131.67770 844.83678
|
|
4850.0000 -136.77278 -131.05202 5.72075 2.44165 -131.98685 812.33444
|
|
4855.0000 -137.49431 -131.29364 6.20067 2.50908 -130.98813 855.27084
|
|
4860.0000 -138.79442 -132.69458 6.09984 2.41867 -132.32724 814.11772
|
|
4865.0000 -138.16108 -131.81198 6.34910 2.42005 -132.30677 803.69264
|
|
4870.0000 -136.92163 -130.64976 6.27187 2.50255 -131.08483 854.90330
|
|
4875.0000 -137.95138 -132.47607 5.47531 2.44588 -131.92416 795.49715
|
|
4880.0000 -140.07063 -134.21866 5.85197 2.37123 -133.02974 733.10724
|
|
4885.0000 -138.42394 -132.41211 6.01184 2.37159 -133.02451 738.48978
|
|
4890.0000 -136.47981 -129.95039 6.52942 2.49033 -131.26588 832.02515
|
|
4895.0000 -137.81663 -131.00191 6.81472 2.49638 -131.17628 829.28941
|
|
4900.0000 -137.97437 -132.46973 5.50464 2.45474 -131.79301 799.57715
|
|
4905.0000 -139.21235 -132.97153 6.24082 2.39653 -132.65511 746.27370
|
|
4910.0000 -138.87280 -133.63742 5.23538 2.38087 -132.88705 743.07662
|
|
4915.0000 -138.25106 -132.56042 5.69064 2.36502 -133.12185 721.25284
|
|
4920.0000 -136.57615 -128.95524 7.62091 2.54374 -130.47470 877.38448
|
|
4925.0000 -136.79965 -130.93655 5.86310 2.58992 -129.79080 917.42456
|
|
4930.0000 -138.77377 -132.80859 5.96518 2.48202 -131.38897 834.15688
|
|
4935.0000 -137.23801 -131.97406 5.26395 2.46117 -131.69775 825.78615
|
|
4940.0000 -138.27743 -131.71373 6.56370 2.43204 -132.12922 797.83147
|
|
4945.0000 -138.36894 -131.82560 6.54334 2.45955 -131.72169 805.33029
|
|
4950.0000 -137.73100 -130.30005 7.43095 2.47602 -131.47773 839.93768
|
|
4955.0000 -137.78870 -130.48620 7.30250 2.53236 -130.64325 884.47362
|
|
4960.0000 -136.56183 -129.93150 6.63033 2.55799 -130.26372 886.68460
|
|
4965.0000 -137.47785 -131.66902 5.80884 2.57321 -130.03832 884.52472
|
|
4970.0000 -137.44342 -131.37469 6.06873 2.50138 -131.10217 820.89567
|
|
4975.0000 -137.84218 -131.61949 6.22268 2.44759 -131.89882 828.99521
|
|
4980.0000 -138.57460 -132.42279 6.15180 2.41760 -132.34301 792.64643
|
|
4985.0000 -138.22280 -131.95655 6.26626 2.42185 -132.28001 792.39670
|
|
4990.0000 -137.31450 -131.58021 5.73429 2.45143 -131.84199 814.94250
|
|
4995.0000 -138.10939 -131.85686 6.25253 2.50579 -131.03683 836.67295
|
|
5000.0000 -138.40768 -132.41098 5.99670 2.46264 -131.67591 810.77227
|
|
MELTING PROCESS: loop number 21 T-loop= 824.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 824.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.40396 1.09377 4.09990
|
|
force_rgl> df(natom) 0.33913 1.44740 -1.49686
|
|
5005.0000 -136.94708 -130.99999 5.94709 2.42650 -132.21117 800.70800
|
|
5010.0000 -136.74939 -130.88210 5.86728 2.49588 -131.18362 828.20821
|
|
5015.0000 -137.24551 -130.49641 6.74910 2.53532 -130.59952 869.35380
|
|
5020.0000 -137.58288 -130.89736 6.68552 2.53177 -130.65201 858.12220
|
|
5025.0000 -138.49617 -131.21460 7.28156 2.49932 -131.13265 829.36636
|
|
5030.0000 -138.34070 -130.91477 7.42593 2.46990 -131.56836 837.28966
|
|
5035.0000 -138.56136 -132.05100 6.51036 2.51162 -130.95050 861.68379
|
|
5040.0000 -137.11514 -131.76331 5.35184 2.50525 -131.04480 847.38112
|
|
5045.0000 -138.55645 -133.21338 5.34306 2.41687 -132.35378 777.83477
|
|
5050.0000 -138.67198 -132.73832 5.93366 2.40998 -132.45595 783.72036
|
|
5055.0000 -137.95715 -132.50257 5.45458 2.40462 -132.53529 798.08409
|
|
5060.0000 -136.87971 -131.19934 5.68037 2.50888 -130.99106 828.89207
|
|
5065.0000 -136.43394 -130.02138 6.41256 2.51929 -130.83688 808.04408
|
|
5070.0000 -137.31327 -131.15903 6.15424 2.55639 -130.28745 863.74753
|
|
5075.0000 -135.21834 -128.68060 6.53774 2.59030 -129.78519 918.66620
|
|
5080.0000 -136.79130 -130.75012 6.04118 2.54323 -130.48230 864.18728
|
|
5085.0000 -136.84238 -130.45979 6.38259 2.48977 -131.27405 819.72800
|
|
5090.0000 -137.71915 -131.80399 5.91516 2.53985 -130.53241 868.03227
|
|
5095.0000 -137.52863 -131.93309 5.59554 2.43807 -132.03979 818.84460
|
|
5100.0000 -138.63561 -133.78881 4.84680 2.39777 -132.63669 736.70155
|
|
5105.0000 -139.05009 -133.25292 5.79717 2.35833 -133.22086 736.33253
|
|
5110.0000 -138.66653 -132.18725 6.47927 2.42453 -132.24037 798.45551
|
|
5115.0000 -137.10680 -130.39088 6.71591 2.50281 -131.08104 839.75269
|
|
5120.0000 -137.07334 -129.80017 7.27317 2.54757 -130.41797 897.64777
|
|
5125.0000 -137.40191 -130.21457 7.18735 2.54573 -130.44532 879.61464
|
|
5130.0000 -137.84044 -131.36535 6.47509 2.54723 -130.42311 877.46891
|
|
5135.0000 -138.06398 -132.70720 5.35678 2.44503 -131.93677 814.01066
|
|
5140.0000 -136.20236 -130.58634 5.61603 2.45461 -131.79492 807.36337
|
|
5145.0000 -137.43489 -131.09875 6.33614 2.52587 -130.73940 845.90544
|
|
5150.0000 -136.68839 -130.82924 5.85915 2.52771 -130.71226 865.77893
|
|
5155.0000 -137.84523 -131.90283 5.94240 2.44960 -131.86902 808.52358
|
|
5160.0000 -137.86323 -132.26329 5.59994 2.45008 -131.86195 824.71629
|
|
5165.0000 -136.66596 -130.62924 6.03672 2.48602 -131.32971 798.43999
|
|
5170.0000 -137.77807 -131.88428 5.89379 2.49974 -131.12644 831.12626
|
|
5175.0000 -137.17811 -131.62403 5.55407 2.44717 -131.90502 804.79122
|
|
5180.0000 -137.04684 -130.57507 6.47177 2.54099 -130.51544 874.57482
|
|
5185.0000 -136.40575 -129.97396 6.43179 2.55225 -130.34866 895.09261
|
|
5190.0000 -136.62563 -130.59615 6.02948 2.57522 -130.00856 882.69013
|
|
5195.0000 -137.75329 -131.65362 6.09967 2.49882 -131.14010 833.13858
|
|
5200.0000 -137.65767 -132.43918 5.21850 2.43117 -132.14210 796.37724
|
|
5205.0000 -137.41878 -131.76856 5.65022 2.41823 -132.33375 785.03046
|
|
5210.0000 -137.41810 -130.63992 6.77819 2.52109 -130.81028 844.79072
|
|
5215.0000 -137.24355 -131.14797 6.09558 2.50504 -131.04797 851.20641
|
|
5220.0000 -136.89870 -130.28768 6.61102 2.48337 -131.36897 865.77455
|
|
5225.0000 -137.88598 -130.81460 7.07138 2.53130 -130.65909 837.76815
|
|
5230.0000 -136.60322 -129.99891 6.60431 2.55344 -130.33114 835.42621
|
|
5235.0000 -138.66837 -131.66707 7.00129 2.47772 -131.45258 827.15989
|
|
5240.0000 -136.29376 -131.14172 5.15203 2.47648 -131.47100 821.21659
|
|
5245.0000 -136.32790 -130.55103 5.77687 2.48694 -131.31603 791.28695
|
|
5250.0000 -138.45645 -132.59594 5.86051 2.47266 -131.52750 831.62058
|
|
MELTING PROCESS: loop number 22 T-loop= 849.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 849.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.87886 -0.35608 -0.15026
|
|
force_rgl> df(natom) 1.37947 -1.79838 -2.18010
|
|
5255.0000 -137.77445 -131.35839 6.41606 2.42143 -132.28629 759.29619
|
|
5260.0000 -138.81273 -131.88469 6.92804 2.47295 -131.52327 828.06092
|
|
5265.0000 -138.52113 -131.78068 6.74046 2.45781 -131.74752 812.92396
|
|
5270.0000 -137.64002 -131.62744 6.01258 2.46254 -131.67737 817.34759
|
|
5275.0000 -138.62687 -132.81014 5.81673 2.45772 -131.74885 820.30921
|
|
5280.0000 -137.68620 -130.17417 7.51204 2.45146 -131.84149 820.40824
|
|
5285.0000 -136.90380 -130.87636 6.02744 2.50519 -131.04574 864.45708
|
|
5290.0000 -137.97076 -132.02016 5.95060 2.52246 -130.78999 852.15702
|
|
5295.0000 -137.34533 -132.02144 5.32389 2.45295 -131.81938 799.43809
|
|
5300.0000 -137.41361 -131.43965 5.97397 2.48493 -131.34583 831.39985
|
|
5305.0000 -137.60387 -132.11536 5.48851 2.43821 -132.03775 809.88374
|
|
5310.0000 -137.84094 -130.84995 6.99099 2.48191 -131.39057 836.84321
|
|
5315.0000 -135.58633 -128.42441 7.16191 2.55689 -130.28001 869.06704
|
|
5320.0000 -136.95401 -131.24602 5.70799 2.55350 -130.33021 857.97837
|
|
5325.0000 -137.72489 -131.13986 6.58503 2.48210 -131.38775 837.81809
|
|
5330.0000 -137.36933 -131.00854 6.36079 2.50723 -131.01553 827.77464
|
|
5335.0000 -136.81932 -130.66809 6.15123 2.50050 -131.11514 855.85073
|
|
5340.0000 -137.36261 -132.85183 4.51078 2.48210 -131.38778 819.83646
|
|
5345.0000 -136.62935 -131.52902 5.10033 2.47422 -131.50438 790.48027
|
|
5350.0000 -137.88885 -131.79477 6.09408 2.47342 -131.51625 810.56409
|
|
5355.0000 -138.89628 -132.17286 6.72343 2.45800 -131.74462 842.68735
|
|
5360.0000 -138.11302 -131.76766 6.34536 2.42570 -132.22299 821.13763
|
|
5365.0000 -137.48256 -131.19789 6.28467 2.42186 -132.27993 799.70426
|
|
5370.0000 -136.58333 -129.96584 6.61748 2.56325 -130.18575 883.93908
|
|
5375.0000 -135.22874 -128.61610 6.61264 2.60860 -129.51418 868.31242
|
|
5380.0000 -137.62799 -131.90166 5.72633 2.58838 -129.81357 888.33127
|
|
5385.0000 -137.13075 -131.39913 5.73162 2.47991 -131.42008 801.07156
|
|
5390.0000 -137.40849 -130.69145 6.71704 2.52031 -130.82181 847.75982
|
|
5395.0000 -138.86536 -132.95759 5.90777 2.46534 -131.63599 816.05185
|
|
5400.0000 -138.39171 -132.24047 6.15124 2.37996 -132.90053 741.34760
|
|
5405.0000 -136.53107 -130.27563 6.25545 2.47551 -131.48537 816.07414
|
|
5410.0000 -136.76124 -131.55440 5.20684 2.51918 -130.83859 838.49512
|
|
5415.0000 -136.70625 -129.54620 7.16006 2.53142 -130.65719 850.60735
|
|
5420.0000 -136.62187 -128.88344 7.73842 2.56658 -130.13649 904.56012
|
|
5425.0000 -138.55538 -132.32757 6.22781 2.56136 -130.21380 872.23065
|
|
5430.0000 -138.92872 -132.63775 6.29097 2.43903 -132.02566 817.93091
|
|
5435.0000 -139.43686 -133.13610 6.30075 2.38626 -132.80726 778.31728
|
|
5440.0000 -138.19243 -133.18226 5.01017 2.31943 -133.79703 708.88477
|
|
5445.0000 -138.82426 -133.11148 5.71278 2.37794 -132.93042 739.22192
|
|
5450.0000 -138.22929 -132.76242 5.46687 2.39499 -132.67788 763.46747
|
|
5455.0000 -138.76313 -131.61727 7.14585 2.39827 -132.62928 758.95896
|
|
5460.0000 -136.94989 -131.05255 5.89734 2.53642 -130.58321 874.19770
|
|
5465.0000 -136.61137 -131.24344 5.36794 2.47293 -131.52357 820.47595
|
|
5470.0000 -137.06837 -129.83445 7.23392 2.50271 -131.08239 821.72874
|
|
5475.0000 -135.52125 -129.16951 6.35175 2.63953 -129.05607 954.43490
|
|
5480.0000 -135.95660 -129.01259 6.94401 2.64657 -128.95169 946.67673
|
|
5485.0000 -136.48674 -129.73542 6.75132 2.60866 -129.51324 918.76492
|
|
5490.0000 -137.39316 -130.15060 7.24256 2.57826 -129.96348 891.03148
|
|
5495.0000 -136.78331 -130.53020 6.25311 2.55209 -130.35103 869.59369
|
|
5500.0000 -136.59495 -129.57361 7.02134 2.60053 -129.63361 887.62062
|
|
MELTING PROCESS: loop number 23 T-loop= 874.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 874.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.11364 -1.18593 1.86904
|
|
force_rgl> df(natom) 3.14869 -2.38937 0.65867
|
|
5505.0000 -136.22563 -130.17836 6.04727 2.58520 -129.86077 905.74974
|
|
5510.0000 -136.87511 -129.81638 7.05873 2.52623 -130.73408 823.93210
|
|
5515.0000 -138.95594 -133.52242 5.43353 2.48832 -131.29561 842.36629
|
|
5520.0000 -137.75508 -132.44821 5.30687 2.39634 -132.65797 783.09623
|
|
5525.0000 -135.17551 -128.24619 6.92932 2.52955 -130.68495 851.23518
|
|
5530.0000 -135.97430 -129.04337 6.93092 2.65964 -128.75811 945.61009
|
|
5535.0000 -136.42319 -130.48114 5.94205 2.62204 -129.31510 903.91209
|
|
5540.0000 -136.51185 -129.29584 7.21600 2.60421 -129.57922 862.23762
|
|
5545.0000 -136.41198 -131.13467 5.27731 2.54392 -130.47212 882.42093
|
|
5550.0000 -135.98867 -130.24186 5.74681 2.54836 -130.40639 856.85429
|
|
5555.0000 -137.58666 -131.19339 6.39327 2.50700 -131.01893 861.40320
|
|
5560.0000 -136.65752 -130.76628 5.89124 2.58162 -129.91370 864.40274
|
|
5565.0000 -136.94726 -131.03506 5.91221 2.50746 -131.01209 822.41509
|
|
5570.0000 -138.68261 -132.89509 5.78752 2.44881 -131.88084 797.03853
|
|
5575.0000 -137.29784 -131.04356 6.25428 2.42261 -132.26888 791.59589
|
|
5580.0000 -137.27034 -131.07883 6.19150 2.50619 -131.03093 852.41648
|
|
5585.0000 -137.20121 -130.30097 6.90024 2.52759 -130.71395 861.44981
|
|
5590.0000 -138.69830 -131.11840 7.57991 2.53294 -130.63467 870.37616
|
|
5595.0000 -136.97648 -130.26350 6.71298 2.51540 -130.89450 852.44671
|
|
5600.0000 -135.58202 -128.71294 6.86908 2.58184 -129.91047 911.49757
|
|
5605.0000 -137.99266 -131.55677 6.43589 2.54245 -130.49394 872.86994
|
|
5610.0000 -138.29935 -131.67355 6.62580 2.46326 -131.66675 805.16365
|
|
5615.0000 -137.63295 -131.04078 6.59217 2.51218 -130.94216 842.59405
|
|
5620.0000 -134.24851 -128.30678 5.94173 2.57245 -130.04951 849.56612
|
|
5625.0000 -136.71597 -130.37805 6.33792 2.60810 -129.52155 882.27132
|
|
5630.0000 -134.50350 -128.24608 6.25743 2.60421 -129.57913 894.54112
|
|
5635.0000 -136.72247 -129.61511 7.10735 2.67168 -128.57990 953.55785
|
|
5640.0000 -136.50603 -129.40807 7.09796 2.57145 -130.06428 899.58784
|
|
5645.0000 -136.84864 -129.82658 7.02206 2.57683 -129.98464 907.02542
|
|
5650.0000 -137.98528 -130.54881 7.43647 2.60325 -129.59342 948.46095
|
|
5655.0000 -138.66154 -132.23568 6.42586 2.50800 -131.00416 839.94069
|
|
5660.0000 -137.23013 -131.28921 5.94092 2.46873 -131.58576 784.91427
|
|
5665.0000 -136.20602 -130.16032 6.04571 2.52100 -130.81160 826.25002
|
|
5670.0000 -136.33744 -130.33692 6.00052 2.52228 -130.79259 840.60836
|
|
5675.0000 -136.47184 -131.43513 5.03671 2.54503 -130.45566 850.35987
|
|
5680.0000 -136.91417 -129.75336 7.16081 2.54389 -130.47254 893.86726
|
|
5685.0000 -137.74809 -131.33680 6.41129 2.56345 -130.18285 902.09175
|
|
5690.0000 -136.69475 -130.37575 6.31900 2.50336 -131.07285 857.22791
|
|
5695.0000 -138.30534 -130.77490 7.53044 2.53446 -130.61227 904.37558
|
|
5700.0000 -135.23752 -127.82810 7.40942 2.65263 -128.86193 943.45635
|
|
5705.0000 -137.23458 -130.61021 6.62438 2.61332 -129.44418 926.09389
|
|
5710.0000 -135.63967 -129.32109 6.31857 2.56361 -130.18047 866.29029
|
|
5715.0000 -136.72376 -129.53904 7.18472 2.62630 -129.25194 925.78330
|
|
5720.0000 -136.26127 -129.04582 7.21545 2.60700 -129.53777 947.23757
|
|
5725.0000 -136.74730 -129.55554 7.19176 2.59978 -129.64475 946.73475
|
|
5730.0000 -137.26819 -131.21775 6.05044 2.55673 -130.28241 886.58644
|
|
5735.0000 -136.29647 -130.20911 6.08735 2.54230 -130.49602 880.21640
|
|
5740.0000 -136.41992 -130.57276 5.84716 2.53451 -130.61152 840.50077
|
|
5745.0000 -136.68958 -130.98869 5.70089 2.57657 -129.98847 876.98080
|
|
5750.0000 -137.79134 -131.22327 6.56807 2.50411 -131.06173 860.75196
|
|
MELTING PROCESS: loop number 24 T-loop= 899.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 899.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.08573 0.17396 1.76874
|
|
force_rgl> df(natom) -4.71569 1.52806 1.12198
|
|
5755.0000 -137.11786 -131.66130 5.45656 2.51009 -130.97316 872.33190
|
|
5760.0000 -138.11395 -130.45856 7.65539 2.51295 -130.93076 877.12170
|
|
5765.0000 -137.05549 -129.95955 7.09594 2.60269 -129.60167 915.43117
|
|
5770.0000 -136.41085 -128.83084 7.58000 2.64567 -128.96507 929.97729
|
|
5775.0000 -136.07695 -129.10261 6.97434 2.61696 -129.39032 912.08657
|
|
5780.0000 -135.96827 -129.95421 6.01406 2.57569 -130.00149 878.99360
|
|
5785.0000 -136.50651 -129.00198 7.50453 2.63424 -129.13439 975.23911
|
|
5790.0000 -136.13909 -129.36907 6.77002 2.65641 -128.80594 990.58483
|
|
5795.0000 -136.71045 -130.12674 6.58371 2.62959 -129.20328 965.66725
|
|
5800.0000 -136.11841 -130.60838 5.51002 2.53497 -130.60466 866.78925
|
|
5805.0000 -136.36090 -129.78526 6.57564 2.55608 -130.29193 881.66081
|
|
5810.0000 -135.47334 -129.96710 5.50624 2.54706 -130.42565 850.59239
|
|
5815.0000 -135.73725 -129.13414 6.60311 2.59123 -129.77145 915.58638
|
|
5820.0000 -136.31272 -129.85654 6.45618 2.64703 -128.94498 964.80628
|
|
5825.0000 -135.62268 -129.16913 6.45355 2.61005 -129.49264 958.33571
|
|
5830.0000 -137.13705 -130.16151 6.97554 2.55363 -130.32824 906.08489
|
|
5835.0000 -137.64197 -131.67358 5.96839 2.47809 -131.44717 842.86590
|
|
5840.0000 -138.73777 -132.34978 6.38799 2.45271 -131.82295 810.53047
|
|
5845.0000 -136.78760 -130.18641 6.60119 2.46948 -131.57456 825.80631
|
|
5850.0000 -137.81460 -130.81446 7.00014 2.51377 -130.91871 872.56212
|
|
5855.0000 -135.15129 -128.40592 6.74537 2.60995 -129.49409 916.97913
|
|
5860.0000 -135.96230 -130.02100 5.94130 2.61867 -129.36501 933.87838
|
|
5865.0000 -135.55664 -129.29055 6.26609 2.58117 -129.92046 869.08467
|
|
5870.0000 -136.40017 -130.38749 6.01268 2.56131 -130.21459 890.24277
|
|
5875.0000 -138.57349 -133.14543 5.42806 2.46602 -131.62586 795.53934
|
|
5880.0000 -137.78901 -131.47569 6.31332 2.45114 -131.84627 830.39748
|
|
5885.0000 -137.47189 -131.93694 5.53496 2.43147 -132.13756 804.65707
|
|
5890.0000 -137.41409 -131.97323 5.44086 2.43618 -132.06786 766.39643
|
|
5895.0000 -137.25183 -131.62870 5.62313 2.49370 -131.21586 848.68471
|
|
5900.0000 -136.85133 -129.98961 6.86172 2.48860 -131.29147 826.40725
|
|
5905.0000 -136.41415 -131.16721 5.24694 2.55542 -130.30185 872.18974
|
|
5910.0000 -136.75881 -130.32815 6.43065 2.54874 -130.40074 877.07979
|
|
5915.0000 -136.11597 -129.07969 7.03627 2.58163 -129.91364 927.38357
|
|
5920.0000 -135.16650 -128.54758 6.61892 2.64431 -128.98518 944.67575
|
|
5925.0000 -137.08444 -128.97150 8.11294 2.67679 -128.50420 966.82502
|
|
5930.0000 -136.87901 -130.35037 6.52864 2.59249 -129.75280 920.41297
|
|
5935.0000 -136.31085 -129.41706 6.89379 2.58160 -129.91409 895.03573
|
|
5940.0000 -137.72707 -131.12399 6.60308 2.57726 -129.97830 903.10455
|
|
5945.0000 -137.91939 -132.85717 5.06222 2.45853 -131.73678 807.97391
|
|
5950.0000 -138.09448 -131.99982 6.09466 2.41083 -132.44327 773.18214
|
|
5955.0000 -137.61533 -130.85371 6.76162 2.46234 -131.68033 814.78581
|
|
5960.0000 -135.98332 -129.41283 6.57048 2.56151 -130.21158 886.12835
|
|
5965.0000 -136.33446 -130.35001 5.98444 2.59806 -129.67016 882.90429
|
|
5970.0000 -135.21425 -129.13986 6.07439 2.57484 -130.01412 899.99833
|
|
5975.0000 -136.56435 -129.82164 6.74271 2.60802 -129.52269 928.37963
|
|
5980.0000 -135.90907 -128.01432 7.89474 2.60267 -129.60190 931.94778
|
|
5985.0000 -134.48775 -127.61701 6.87075 2.73734 -127.60743 994.82254
|
|
5990.0000 -134.84009 -128.06797 6.77211 2.67346 -128.55356 960.11687
|
|
5995.0000 -135.60652 -129.02978 6.57674 2.68329 -128.40791 944.44775
|
|
6000.0000 -135.14990 -129.22547 5.92443 2.67399 -128.54565 935.21249
|
|
MELTING PROCESS: loop number 25 T-loop= 924.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 924.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.22657 -3.43717 2.70843
|
|
force_rgl> df(natom) -2.42634 -1.54733 -0.60332
|
|
6005.0000 -136.09800 -130.03699 6.06101 2.63069 -129.18699 921.43304
|
|
6010.0000 -137.34246 -129.80501 7.53745 2.59416 -129.72802 909.79750
|
|
6015.0000 -134.57414 -126.35347 8.22067 2.64809 -128.92921 955.68711
|
|
6020.0000 -135.87162 -129.74097 6.13065 2.71454 -127.94502 993.89793
|
|
6025.0000 -135.38469 -130.09441 5.29027 2.54593 -130.44237 857.47012
|
|
6030.0000 -134.62525 -128.01121 6.61404 2.61670 -129.39419 916.62017
|
|
6035.0000 -135.22105 -129.51826 5.70279 2.72198 -127.83490 1001.39000
|
|
6040.0000 -135.81720 -128.77022 7.04698 2.57408 -130.02535 871.37176
|
|
6045.0000 -136.68576 -129.50094 7.18481 2.64808 -128.92942 922.47430
|
|
6050.0000 -135.55898 -129.04626 6.51272 2.63306 -129.15191 918.42007
|
|
6055.0000 -136.64366 -130.50887 6.13479 2.57735 -129.97700 880.18974
|
|
6060.0000 -136.41785 -130.53832 5.87953 2.52148 -130.80444 859.25411
|
|
6065.0000 -135.74669 -128.97250 6.77419 2.61631 -129.39997 937.35665
|
|
6070.0000 -136.06187 -129.23182 6.83004 2.66123 -128.73463 959.33445
|
|
6075.0000 -136.25312 -130.06281 6.19031 2.61316 -129.44655 940.89742
|
|
6080.0000 -136.54758 -129.53264 7.01494 2.65510 -128.82545 953.10694
|
|
6085.0000 -136.00903 -127.41616 8.59287 2.74947 -127.42776 1046.42175
|
|
6090.0000 -134.61709 -126.78804 7.82905 2.78083 -126.96322 1035.95661
|
|
6095.0000 -134.01051 -127.06284 6.94767 2.79519 -126.75051 1026.71506
|
|
6100.0000 -134.23482 -126.70801 7.52681 2.76446 -127.20571 980.31550
|
|
6105.0000 -136.15773 -128.31808 7.83965 2.70296 -128.11649 1021.56034
|
|
6110.0000 -136.58928 -128.72635 7.86293 2.69559 -128.22569 978.01142
|
|
6115.0000 -136.37724 -129.62871 6.74854 2.57098 -130.07126 903.18541
|
|
6120.0000 -135.99135 -129.33159 6.65976 2.63258 -129.15903 962.22347
|
|
6125.0000 -135.65317 -129.88862 5.76455 2.54406 -130.47005 862.43045
|
|
6130.0000 -135.95146 -127.51289 8.43857 2.67050 -128.59731 976.71734
|
|
6135.0000 -134.80557 -127.74830 7.05727 2.71682 -127.91136 1031.72174
|
|
6140.0000 -135.74792 -128.11179 7.63613 2.68347 -128.40516 959.33165
|
|
6145.0000 -134.96322 -129.24588 5.71733 2.71794 -127.89467 1004.72651
|
|
6150.0000 -135.20427 -129.34947 5.85481 2.64957 -128.90737 916.74657
|
|
6155.0000 -135.55709 -128.97176 6.58533 2.67652 -128.50821 957.77828
|
|
6160.0000 -137.42303 -130.13529 7.28773 2.60789 -129.52471 908.46562
|
|
6165.0000 -137.22502 -129.93667 7.28835 2.52781 -130.71073 844.21212
|
|
6170.0000 -136.93708 -130.51399 6.42309 2.54748 -130.41944 858.26149
|
|
6175.0000 -137.36148 -130.82491 6.53657 2.51536 -130.89512 850.61635
|
|
6180.0000 -136.56291 -130.72921 5.83371 2.51838 -130.85031 869.41769
|
|
6185.0000 -134.94988 -129.73170 5.21818 2.58932 -129.79966 916.15586
|
|
6190.0000 -138.22975 -131.49870 6.73104 2.57889 -129.95411 930.67160
|
|
6195.0000 -135.92955 -129.37985 6.54970 2.54727 -130.42247 911.24665
|
|
6200.0000 -136.65569 -129.76616 6.88953 2.60867 -129.51311 945.07290
|
|
6205.0000 -136.28203 -130.22133 6.06071 2.58894 -129.80526 894.38684
|
|
6210.0000 -135.84819 -129.64462 6.20357 2.56710 -130.12873 869.36538
|
|
6215.0000 -135.16376 -128.28312 6.88065 2.63506 -129.12219 945.03193
|
|
6220.0000 -135.14073 -129.01936 6.12137 2.64187 -129.02130 966.70035
|
|
6225.0000 -135.36134 -129.24715 6.11419 2.68714 -128.35091 968.48192
|
|
6230.0000 -137.18518 -129.75649 7.42869 2.61779 -129.37799 915.45794
|
|
6235.0000 -134.98874 -128.57175 6.41698 2.64146 -129.02745 947.61236
|
|
6240.0000 -137.63935 -130.81366 6.82569 2.65882 -128.77026 948.77014
|
|
6245.0000 -136.80718 -130.62328 6.18389 2.52680 -130.72560 878.27035
|
|
6250.0000 -137.60737 -131.74539 5.86198 2.50817 -131.00155 846.21101
|
|
MELTING PROCESS: loop number 26 T-loop= 949.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 949.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.78261 1.28531 1.66113
|
|
force_rgl> df(natom) 1.20228 -3.05667 -3.10142
|
|
6255.0000 -137.66382 -131.26915 6.39466 2.48971 -131.27507 839.93659
|
|
6260.0000 -136.00704 -130.70629 5.30075 2.52015 -130.82413 833.72127
|
|
6265.0000 -135.27009 -129.69107 5.57902 2.64260 -129.01052 935.85320
|
|
6270.0000 -136.46654 -129.88566 6.58088 2.54139 -130.50950 872.65636
|
|
6275.0000 -135.85507 -128.49756 7.35751 2.66306 -128.70746 960.09886
|
|
6280.0000 -135.76164 -127.47053 8.29112 2.70328 -128.11182 1008.91870
|
|
6285.0000 -137.10373 -129.69261 7.41112 2.63526 -129.11928 939.90744
|
|
6290.0000 -136.69587 -129.28471 7.41116 2.61885 -129.36227 930.09658
|
|
6295.0000 -136.25485 -128.33852 7.91633 2.63540 -129.11713 960.07036
|
|
6300.0000 -136.07186 -129.77811 6.29375 2.55932 -130.24397 831.43950
|
|
6305.0000 -137.13295 -130.42438 6.70857 2.63369 -129.14248 902.98903
|
|
6310.0000 -134.46458 -127.57366 6.89092 2.65809 -128.78117 942.59931
|
|
6315.0000 -135.94161 -129.18154 6.76008 2.69772 -128.19418 1002.24613
|
|
6320.0000 -134.38925 -128.15393 6.23532 2.71115 -127.99530 991.76976
|
|
6325.0000 -135.34594 -127.87559 7.47035 2.76623 -127.17947 1026.56791
|
|
6330.0000 -135.14786 -128.52585 6.62201 2.67007 -128.60367 961.28736
|
|
6335.0000 -134.93795 -128.77168 6.16627 2.65098 -128.88640 943.25401
|
|
6340.0000 -137.05495 -129.96268 7.09227 2.59496 -129.71609 912.18108
|
|
6345.0000 -137.71070 -130.86503 6.84567 2.52290 -130.78341 886.75044
|
|
6350.0000 -136.42537 -130.54399 5.88138 2.51835 -130.85082 877.19943
|
|
6355.0000 -136.69496 -129.28979 7.40517 2.58055 -129.92952 880.37799
|
|
6360.0000 -135.99511 -128.54581 7.44929 2.67062 -128.59548 956.55597
|
|
6365.0000 -136.96070 -130.09402 6.86668 2.57628 -129.99288 958.05374
|
|
6370.0000 -138.01115 -131.04739 6.96376 2.55557 -130.29949 896.29333
|
|
6375.0000 -136.21041 -129.31566 6.89475 2.59999 -129.64165 920.24781
|
|
6380.0000 -134.21817 -127.32182 6.89635 2.67343 -128.55390 983.39476
|
|
6385.0000 -134.78532 -127.90507 6.88025 2.72978 -127.71939 982.01155
|
|
6390.0000 -135.52046 -129.43944 6.08102 2.62144 -129.32391 852.88574
|
|
6395.0000 -135.04002 -128.58233 6.45770 2.67041 -128.59872 950.86838
|
|
6400.0000 -135.31134 -127.33190 7.97945 2.70751 -128.04915 967.62103
|
|
6405.0000 -135.93953 -127.86578 8.07375 2.73399 -127.65692 1008.71994
|
|
6410.0000 -136.28788 -128.17022 8.11766 2.68292 -128.41341 1004.21903
|
|
6415.0000 -135.69386 -128.72672 6.96714 2.66046 -128.74600 953.57110
|
|
6420.0000 -134.57939 -127.24489 7.33450 2.72265 -127.82500 1010.77908
|
|
6425.0000 -136.48565 -130.59737 5.88828 2.65362 -128.84735 951.15827
|
|
6430.0000 -134.51920 -128.62582 5.89338 2.60807 -129.52199 922.36493
|
|
6435.0000 -133.95445 -126.86644 7.08801 2.69491 -128.23573 966.53739
|
|
6440.0000 -135.06984 -126.07642 8.99341 2.81062 -126.52194 1073.19013
|
|
6445.0000 -135.14266 -127.93936 7.20330 2.74976 -127.42338 1011.60369
|
|
6450.0000 -135.74644 -127.76729 7.97915 2.73914 -127.58074 1020.77259
|
|
6455.0000 -135.64848 -129.63124 6.01724 2.67027 -128.60078 952.26573
|
|
6460.0000 -135.74006 -129.59015 6.14992 2.55155 -130.35912 892.09457
|
|
6465.0000 -135.69105 -128.92356 6.76749 2.59376 -129.73389 902.60444
|
|
6470.0000 -136.19698 -128.88562 7.31137 2.65227 -128.86731 965.62253
|
|
6475.0000 -136.91494 -129.68328 7.23166 2.70309 -128.11461 984.05031
|
|
6480.0000 -135.41635 -129.46082 5.95552 2.64122 -129.03097 952.55468
|
|
6485.0000 -136.41747 -129.43274 6.98473 2.57454 -130.01864 911.87015
|
|
6490.0000 -136.89913 -130.37577 6.52337 2.54186 -130.50265 854.64545
|
|
6495.0000 -136.21897 -129.58451 6.63446 2.60993 -129.49444 931.40086
|
|
6500.0000 -136.91051 -130.78945 6.12105 2.60415 -129.58001 905.43302
|
|
MELTING PROCESS: loop number 27 T-loop= 974.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 974.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.45439 -1.58004 -0.36161
|
|
force_rgl> df(natom) -3.74194 1.08766 -0.85390
|
|
6505.0000 -134.97443 -128.23761 6.73682 2.66744 -128.64270 976.13338
|
|
6510.0000 -135.14822 -127.16187 7.98636 2.78202 -126.94559 1062.31478
|
|
6515.0000 -135.09120 -128.71307 6.37813 2.69107 -128.29273 985.35834
|
|
6520.0000 -135.65977 -128.74539 6.91438 2.65806 -128.78156 947.69857
|
|
6525.0000 -134.98400 -128.49272 6.49128 2.72346 -127.81294 1011.91209
|
|
6530.0000 -134.08726 -126.34204 7.74522 2.77586 -127.03691 1006.03053
|
|
6535.0000 -135.07176 -127.19125 7.88051 2.76750 -127.16069 1050.53467
|
|
6540.0000 -136.76559 -128.77359 7.99200 2.72050 -127.85673 979.48497
|
|
6545.0000 -134.86640 -129.05853 5.80787 2.62579 -129.25952 915.74476
|
|
6550.0000 -135.39029 -126.96688 8.42341 2.65924 -128.76404 982.01508
|
|
6555.0000 -135.16133 -128.15654 7.00479 2.73691 -127.61376 990.22672
|
|
6560.0000 -137.06666 -130.58045 6.48622 2.64281 -129.00751 942.74357
|
|
6565.0000 -136.42357 -130.01706 6.40651 2.55143 -130.36084 901.29453
|
|
6570.0000 -135.82260 -128.51931 7.30329 2.68075 -128.44552 1002.46427
|
|
6575.0000 -134.48357 -127.67564 6.80793 2.69032 -128.30378 985.66992
|
|
6580.0000 -136.57629 -129.97479 6.60150 2.63508 -129.12191 916.45935
|
|
6585.0000 -136.91610 -130.22754 6.68856 2.53060 -130.66937 879.38192
|
|
6590.0000 -135.97530 -129.11635 6.85894 2.56267 -130.19445 872.83223
|
|
6595.0000 -136.45226 -128.99891 7.45335 2.62829 -129.22255 912.59443
|
|
6600.0000 -136.16972 -127.63361 8.53611 2.59495 -129.71630 902.58292
|
|
6605.0000 -135.48146 -127.02283 8.45863 2.77760 -127.01114 1025.54119
|
|
6610.0000 -136.11243 -128.93627 7.17615 2.77418 -127.06180 1022.90568
|
|
6615.0000 -136.92617 -129.37562 7.55055 2.68132 -128.43713 1012.20562
|
|
6620.0000 -135.95471 -129.47106 6.48365 2.66089 -128.73965 985.86877
|
|
6625.0000 -135.11167 -128.93985 6.17181 2.57039 -130.08013 895.50265
|
|
6630.0000 -135.64021 -129.46360 6.17660 2.63795 -129.07946 932.50335
|
|
6635.0000 -136.32707 -129.40574 6.92132 2.62542 -129.26499 928.88552
|
|
6640.0000 -136.83986 -130.23058 6.60928 2.59144 -129.76826 904.36773
|
|
6645.0000 -135.78456 -130.71278 5.07178 2.56422 -130.17137 907.57631
|
|
6650.0000 -136.99438 -130.30763 6.68675 2.57330 -130.03696 929.28512
|
|
6655.0000 -136.32717 -129.10634 7.22083 2.62611 -129.25471 928.37610
|
|
6660.0000 -136.64247 -129.31794 7.32453 2.67252 -128.56745 981.38475
|
|
6665.0000 -135.48875 -127.61770 7.87105 2.66993 -128.60583 955.28885
|
|
6670.0000 -135.42311 -128.73575 6.68736 2.77394 -127.06532 1014.64571
|
|
6675.0000 -135.02708 -127.62973 7.39735 2.69838 -128.18439 977.71251
|
|
6680.0000 -135.12619 -127.38142 7.74477 2.70140 -128.13969 986.32464
|
|
6685.0000 -135.21546 -128.01161 7.20386 2.63040 -129.19126 941.10860
|
|
6690.0000 -135.44545 -126.32531 9.12014 2.76254 -127.23406 1050.24131
|
|
6695.0000 -135.42400 -128.43488 6.98912 2.77044 -127.11706 1045.19793
|
|
6700.0000 -134.20308 -127.45273 6.75035 2.68372 -128.40147 948.92112
|
|
6705.0000 -136.24966 -129.08262 7.16704 2.68474 -128.38648 950.21432
|
|
6710.0000 -136.39420 -129.40638 6.98783 2.66701 -128.64908 980.38837
|
|
6715.0000 -135.51335 -128.08684 7.42650 2.67721 -128.49788 958.47882
|
|
6720.0000 -133.51651 -128.33760 5.17891 2.74689 -127.46595 1015.82672
|
|
6725.0000 -136.76396 -129.23688 7.52709 2.62385 -129.28819 955.21089
|
|
6730.0000 -135.02041 -128.69501 6.32540 2.61936 -129.35483 949.26548
|
|
6735.0000 -135.81047 -129.28621 6.52425 2.62989 -129.19876 922.95382
|
|
6740.0000 -135.85512 -128.42586 7.42926 2.64861 -128.92160 952.04697
|
|
6745.0000 -136.20610 -128.24214 7.96396 2.68014 -128.45448 977.66533
|
|
6750.0000 -135.17833 -128.06724 7.11109 2.70036 -128.15513 998.72465
|
|
MELTING PROCESS: loop number 28 T-loop= 999.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 999.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.48912 -1.87394 0.02285
|
|
force_rgl> df(natom) -3.57472 0.10145 0.33848
|
|
6755.0000 -135.57142 -127.99300 7.57842 2.73335 -127.66640 1024.08578
|
|
6760.0000 -135.34493 -128.68900 6.65592 2.67263 -128.56571 996.90328
|
|
6765.0000 -135.04577 -128.28701 6.75876 2.70344 -128.10939 978.61522
|
|
6770.0000 -135.50432 -127.57015 7.93417 2.69427 -128.24525 997.66554
|
|
6775.0000 -135.42344 -129.25401 6.16943 2.68236 -128.42173 980.87983
|
|
6780.0000 -134.54455 -126.57780 7.96675 2.71373 -127.95706 978.19761
|
|
6785.0000 -134.63803 -126.59601 8.04202 2.79319 -126.78013 1050.53013
|
|
6790.0000 -136.49156 -127.96065 8.53091 2.69108 -128.29248 991.82527
|
|
6795.0000 -135.79957 -128.56302 7.23655 2.67405 -128.54477 973.25009
|
|
6800.0000 -136.34878 -129.45851 6.89027 2.63847 -129.07169 930.49123
|
|
6805.0000 -136.18878 -128.37693 7.81185 2.65077 -128.88957 927.81367
|
|
6810.0000 -135.18580 -129.00130 6.18451 2.64845 -128.92391 917.36128
|
|
6815.0000 -136.38120 -129.16985 7.21135 2.66479 -128.68188 960.68792
|
|
6820.0000 -137.15761 -129.16869 7.98891 2.63944 -129.05739 973.55009
|
|
6825.0000 -135.25694 -128.32777 6.92917 2.67422 -128.54222 983.68545
|
|
6830.0000 -133.75061 -126.11155 7.63906 2.73460 -127.64796 984.77511
|
|
6835.0000 -133.35082 -124.15424 9.19658 2.85778 -125.82346 1067.94467
|
|
6840.0000 -133.97757 -126.34696 7.63062 2.87474 -125.57240 1139.96710
|
|
6845.0000 -134.52143 -126.28120 8.24023 2.81292 -126.48789 1047.29878
|
|
6850.0000 -133.91571 -126.44926 7.46645 2.79086 -126.81461 1053.83899
|
|
6855.0000 -135.52401 -127.59090 7.93312 2.77247 -127.08712 1028.34427
|
|
6860.0000 -135.51577 -128.52017 6.99560 2.71549 -127.93092 1020.33064
|
|
6865.0000 -135.63391 -128.12529 7.50862 2.66364 -128.69888 954.29846
|
|
6870.0000 -135.64776 -127.66191 7.98584 2.71544 -127.93175 990.70137
|
|
6875.0000 -134.76821 -127.76395 7.00426 2.72071 -127.85363 1017.63776
|
|
6880.0000 -137.18523 -131.15735 6.02788 2.59324 -129.74166 905.72293
|
|
6885.0000 -136.13637 -129.08504 7.05134 2.60715 -129.53557 906.38767
|
|
6890.0000 -135.10082 -128.63323 6.46759 2.67427 -128.54147 980.01027
|
|
6895.0000 -135.05854 -125.55682 9.50173 2.70107 -128.14460 970.29885
|
|
6900.0000 -135.22004 -127.94617 7.27387 2.75793 -127.30246 1039.77116
|
|
6905.0000 -135.04669 -128.65132 6.39537 2.74766 -127.45453 1035.57248
|
|
6910.0000 -135.08415 -127.00878 8.07537 2.69566 -128.22463 981.01374
|
|
6915.0000 -136.28792 -129.21302 7.07490 2.69699 -128.20500 989.23891
|
|
6920.0000 -135.02790 -128.09216 6.93574 2.69247 -128.27195 991.03345
|
|
6925.0000 -135.74278 -128.03663 7.70615 2.67775 -128.48992 964.28681
|
|
6930.0000 -136.64239 -129.03452 7.60787 2.67506 -128.52975 976.92355
|
|
6935.0000 -134.25182 -127.40499 6.84683 2.68192 -128.42816 982.35213
|
|
6940.0000 -133.43563 -125.84778 7.58785 2.85877 -125.80885 1083.40102
|
|
6945.0000 -135.15603 -127.75747 7.39856 2.81093 -126.51749 1057.17394
|
|
6950.0000 -135.41965 -128.93995 6.47970 2.71782 -127.89651 1017.63768
|
|
6955.0000 -135.34441 -128.82126 6.52314 2.72659 -127.76654 987.75844
|
|
6960.0000 -134.43578 -127.21406 7.22172 2.68129 -128.43747 978.50275
|
|
6965.0000 -136.68340 -128.07651 8.60689 2.72395 -127.80561 985.37566
|
|
6970.0000 -135.64413 -128.51074 7.13339 2.63431 -129.13332 934.88016
|
|
6975.0000 -133.66298 -126.93795 6.72503 2.68284 -128.41461 965.91999
|
|
6980.0000 -134.61386 -126.73030 7.88357 2.78902 -126.84199 1042.75172
|
|
6985.0000 -135.13019 -128.96028 6.16990 2.68722 -128.34966 985.36959
|
|
6990.0000 -133.69564 -126.06590 7.62974 2.73776 -127.60111 1000.80191
|
|
6995.0000 -135.30361 -127.46345 7.84016 2.74085 -127.55541 1016.95166
|
|
7000.0000 -135.09469 -127.96009 7.13459 2.70738 -128.05114 969.08583
|
|
MELTING PROCESS: loop number 29 T-loop= 1024.0000000000000
|
|
main_MD> interactions number 29 at Temperature= 1024.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.79412 0.74852 2.40988
|
|
force_rgl> df(natom) 0.09662 0.55645 0.90278
|
|
7005.0000 -135.26025 -126.82027 8.43998 2.78001 -126.97541 1048.86159
|
|
7010.0000 -135.24210 -126.41477 8.82733 2.76933 -127.13363 1031.05668
|
|
7015.0000 -134.05745 -125.75865 8.29879 2.84079 -126.07516 1122.54525
|
|
7020.0000 -132.83722 -123.88550 8.95172 2.94551 -124.52420 1131.59934
|
|
7025.0000 -133.23333 -124.32130 8.91203 2.92172 -124.87652 1152.86259
|
|
7030.0000 -134.94742 -127.68414 7.26328 2.86633 -125.69697 1123.57927
|
|
7035.0000 -135.13884 -127.88080 7.25803 2.73851 -127.59010 989.12089
|
|
7040.0000 -134.10578 -126.62822 7.47756 2.76287 -127.22917 1029.62214
|
|
7045.0000 -135.40381 -127.03426 8.36955 2.77797 -127.00560 1047.67726
|
|
7050.0000 -135.15362 -127.96762 7.18601 2.76876 -127.14205 1045.77174
|
|
7055.0000 -135.85157 -128.66835 7.18322 2.72868 -127.73570 1015.15778
|
|
7060.0000 -135.57691 -129.02448 6.55243 2.64426 -128.98603 947.74183
|
|
7065.0000 -136.50744 -129.68455 6.82289 2.59652 -129.69306 909.38460
|
|
7070.0000 -134.49475 -127.54932 6.94543 2.65498 -128.82718 951.48822
|
|
7075.0000 -135.26890 -127.78830 7.48060 2.73270 -127.67603 1017.86099
|
|
7080.0000 -134.72808 -126.43719 8.29089 2.78035 -126.97029 1051.27979
|
|
7085.0000 -134.91500 -128.21725 6.69776 2.73980 -127.57089 989.84751
|
|
7090.0000 -135.30320 -128.65393 6.64926 2.65793 -128.78352 942.03669
|
|
7095.0000 -134.67581 -127.04714 7.62867 2.73454 -127.64878 1022.08632
|
|
7100.0000 -134.04814 -126.56416 7.48399 2.77656 -127.02648 1059.31345
|
|
7105.0000 -134.35414 -126.41316 7.94098 2.75042 -127.41365 1004.36562
|
|
7110.0000 -134.59892 -127.72331 6.87561 2.74071 -127.55739 1035.09731
|
|
7115.0000 -133.41542 -124.88821 8.52721 2.74259 -127.52954 988.84058
|
|
7120.0000 -134.58246 -127.37086 7.21161 2.77003 -127.12319 1031.01545
|
|
7125.0000 -135.57107 -127.24749 8.32358 2.75211 -127.38855 1039.56697
|
|
7130.0000 -135.56088 -128.01639 7.54449 2.74236 -127.53304 987.96485
|
|
7135.0000 -133.32308 -126.28597 7.03711 2.75580 -127.33395 1014.53791
|
|
7140.0000 -137.89019 -130.20099 7.68920 2.71703 -127.90817 998.88134
|
|
7145.0000 -136.04551 -129.96365 6.08186 2.57624 -129.99346 874.82605
|
|
7150.0000 -136.29471 -130.12404 6.17067 2.63242 -129.16136 945.81926
|
|
7155.0000 -137.10249 -130.30071 6.80178 2.59672 -129.69015 925.97171
|
|
7160.0000 -134.64250 -127.19644 7.44606 2.62672 -129.24572 931.45121
|
|
7165.0000 -132.97679 -126.95907 6.01773 2.75898 -127.28679 1024.09200
|
|
7170.0000 -134.38726 -127.71096 6.67629 2.72912 -127.72911 990.36110
|
|
7175.0000 -134.96053 -126.25355 8.70698 2.79582 -126.74126 1055.39789
|
|
7180.0000 -134.97979 -128.28675 6.69305 2.76885 -127.14074 1040.04869
|
|
7185.0000 -134.70732 -126.69143 8.01589 2.70668 -128.06150 971.08263
|
|
7190.0000 -134.27922 -127.25325 7.02596 2.79723 -126.72028 1028.54894
|
|
7195.0000 -134.44312 -126.84436 7.59876 2.76768 -127.15797 1032.28922
|
|
7200.0000 -135.40291 -128.02699 7.37593 2.78865 -126.84739 1052.30232
|
|
7205.0000 -132.86279 -126.93025 5.93255 2.74581 -127.48187 999.27453
|
|
7210.0000 -134.05798 -127.05520 7.00278 2.77939 -126.98455 1037.39676
|
|
7215.0000 -135.14085 -128.51193 6.62891 2.69222 -128.27556 956.21785
|
|
7220.0000 -136.32630 -128.54092 7.78537 2.68166 -128.43198 1005.61549
|
|
7225.0000 -136.34082 -128.73748 7.60334 2.67436 -128.54013 994.02013
|
|
7230.0000 -132.83175 -126.19201 6.63975 2.78191 -126.94717 1072.51797
|
|
7235.0000 -135.64935 -128.28647 7.36288 2.76293 -127.22842 1040.25775
|
|
7240.0000 -134.56429 -127.61805 6.94624 2.69078 -128.29701 1005.86047
|
|
7245.0000 -134.01591 -126.36855 7.64736 2.77563 -127.04026 1020.65344
|
|
7250.0000 -134.80063 -128.11166 6.68897 2.77572 -127.03894 1060.93539
|
|
MELTING PROCESS: loop number 30 T-loop= 1049.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1049.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.91781 0.53738 1.90327
|
|
force_rgl> df(natom) 0.23551 0.74682 2.11964
|
|
7255.0000 -134.27605 -126.17775 8.09831 2.78947 -126.83533 1054.37727
|
|
7260.0000 -132.81005 -124.43713 8.37292 2.86140 -125.76994 1076.62094
|
|
7265.0000 -134.46806 -127.25220 7.21586 2.93570 -124.66939 1155.81276
|
|
7270.0000 -134.45573 -125.90412 8.55160 2.78700 -126.87178 1031.07186
|
|
7275.0000 -135.25513 -127.96809 7.28705 2.71310 -127.96638 1008.02282
|
|
7280.0000 -135.24272 -127.76028 7.48244 2.70432 -128.09645 975.38682
|
|
7285.0000 -135.60039 -129.02719 6.57320 2.66072 -128.74224 967.49229
|
|
7290.0000 -135.36577 -127.33503 8.03074 2.73751 -127.60482 990.15937
|
|
7295.0000 -133.87539 -127.98024 5.89515 2.75664 -127.32155 1024.90494
|
|
7300.0000 -136.03788 -127.50092 8.53696 2.72494 -127.79107 998.22694
|
|
7305.0000 -134.30465 -125.85788 8.44677 2.82451 -126.31632 1073.61114
|
|
7310.0000 -132.66428 -125.18142 7.48286 2.83294 -126.19143 1089.09216
|
|
7315.0000 -133.65209 -126.91492 6.73717 2.84067 -126.07699 1098.42890
|
|
7320.0000 -133.53119 -125.59011 7.94108 2.78571 -126.89098 1037.58589
|
|
7325.0000 -132.88840 -126.31207 6.57633 2.91600 -124.96124 1136.24331
|
|
7330.0000 -134.75020 -127.76491 6.98528 2.81678 -126.43079 1053.15702
|
|
7335.0000 -134.32008 -126.94302 7.37706 2.76243 -127.23579 1035.06754
|
|
7340.0000 -133.67112 -126.45576 7.21536 2.79242 -126.79155 1077.90258
|
|
7345.0000 -136.70454 -129.10108 7.60346 2.72392 -127.80612 999.85328
|
|
7350.0000 -136.62287 -130.20222 6.42065 2.59827 -129.66712 939.72566
|
|
7355.0000 -137.02282 -129.88631 7.13652 2.62723 -129.23825 971.26264
|
|
7360.0000 -134.46355 -128.06904 6.39451 2.68620 -128.36479 992.25080
|
|
7365.0000 -136.44831 -128.76621 7.68210 2.74231 -127.53371 1012.73487
|
|
7370.0000 -135.07468 -127.17287 7.90182 2.78532 -126.89667 1021.76786
|
|
7375.0000 -135.06797 -126.42974 8.63823 2.79493 -126.75439 1057.97088
|
|
7380.0000 -135.38317 -128.02509 7.35808 2.80213 -126.64769 1064.03681
|
|
7385.0000 -134.97013 -128.11510 6.85502 2.71211 -127.98104 1000.24979
|
|
7390.0000 -136.47474 -127.45184 9.02290 2.71979 -127.86725 969.15419
|
|
7395.0000 -135.88362 -128.62933 7.25430 2.73920 -127.57986 1021.34305
|
|
7400.0000 -135.13715 -127.39191 7.74524 2.70429 -128.09693 998.11187
|
|
7405.0000 -133.98444 -126.58372 7.40072 2.82046 -126.37627 1120.12572
|
|
7410.0000 -134.32360 -126.32700 7.99660 2.87950 -125.50177 1134.32500
|
|
7415.0000 -135.20265 -126.40126 8.80139 2.82161 -126.35924 1091.44310
|
|
7420.0000 -133.46858 -126.25752 7.21105 2.81769 -126.41732 1052.82255
|
|
7425.0000 -133.84388 -125.22512 8.61876 2.85462 -125.87038 1061.47949
|
|
7430.0000 -134.84981 -128.38975 6.46006 2.75815 -127.29916 1036.67348
|
|
7435.0000 -134.82355 -127.96970 6.85385 2.68250 -128.41964 960.27406
|
|
7440.0000 -134.09742 -126.91728 7.18014 2.75904 -127.28600 1027.97036
|
|
7445.0000 -133.40920 -125.04896 8.36024 2.81977 -126.38644 1073.83601
|
|
7450.0000 -133.90851 -124.76641 9.14210 2.98125 -123.99484 1196.84578
|
|
7455.0000 -134.82830 -126.58919 8.23910 2.93548 -124.67270 1161.06365
|
|
7460.0000 -132.79503 -123.90134 8.89369 2.87653 -125.54589 1100.55299
|
|
7465.0000 -134.58533 -126.61789 7.96744 2.87815 -125.52188 1101.02945
|
|
7470.0000 -133.70133 -127.06081 6.64052 2.76646 -127.17606 1047.98541
|
|
7475.0000 -134.43529 -127.44090 6.99440 2.68692 -128.35415 975.18854
|
|
7480.0000 -135.51647 -127.42330 8.09317 2.77353 -127.07136 1028.25552
|
|
7485.0000 -135.71197 -128.85486 6.85711 2.71155 -127.98935 991.87842
|
|
7490.0000 -134.06095 -125.03699 9.02396 2.78859 -126.84831 1031.42913
|
|
7495.0000 -133.87228 -125.67080 8.20148 2.95058 -124.44902 1171.65142
|
|
7500.0000 -134.47281 -126.50378 7.96903 2.80708 -126.57450 1030.17425
|
|
MELTING PROCESS: loop number 31 T-loop= 1074.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1074.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.16485 1.91717 -1.92784
|
|
force_rgl> df(natom) -0.80161 3.03588 -0.45966
|
|
7505.0000 -134.38802 -126.98597 7.40205 2.83263 -126.19608 1081.27084
|
|
7510.0000 -133.52929 -124.44866 9.08063 2.91186 -125.02260 1138.49296
|
|
7515.0000 -132.79985 -124.17875 8.62110 2.97587 -124.07452 1166.88423
|
|
7520.0000 -132.52230 -124.47706 8.04524 2.88205 -125.46403 1105.42368
|
|
7525.0000 -135.02056 -125.30923 9.71133 2.91210 -125.01905 1145.23681
|
|
7530.0000 -134.44276 -126.70924 7.73352 2.87618 -125.55105 1132.75358
|
|
7535.0000 -134.26356 -125.95323 8.31033 2.82413 -126.32199 1088.16229
|
|
7540.0000 -134.46587 -125.78496 8.68091 2.85715 -125.83290 1118.67285
|
|
7545.0000 -134.43005 -126.31696 8.11310 2.84623 -125.99454 1061.93339
|
|
7550.0000 -134.27608 -126.53331 7.74276 2.86318 -125.74359 1119.56178
|
|
7555.0000 -132.93366 -125.22007 7.71358 2.83991 -126.08822 1069.11835
|
|
7560.0000 -133.43228 -124.54514 8.88713 2.91638 -124.95559 1123.77657
|
|
7565.0000 -132.42703 -124.78390 7.64312 2.89972 -125.20231 1151.50211
|
|
7570.0000 -134.30770 -125.31728 8.99042 2.87210 -125.61142 1115.05435
|
|
7575.0000 -134.08641 -125.90882 8.17759 2.89205 -125.31593 1135.19371
|
|
7580.0000 -132.20892 -123.46802 8.74090 2.94920 -124.46952 1147.73289
|
|
7585.0000 -133.98182 -126.18551 7.79632 2.96680 -124.20878 1148.72710
|
|
7590.0000 -135.82024 -126.82233 8.99791 2.82733 -126.27449 1060.01666
|
|
7595.0000 -136.20026 -128.74377 7.45649 2.70310 -128.11454 1014.19033
|
|
7600.0000 -134.36058 -126.79442 7.56616 2.72272 -127.82396 1008.07291
|
|
7605.0000 -134.19761 -126.82082 7.37679 2.78595 -126.88745 1006.40081
|
|
7610.0000 -134.47608 -128.04766 6.42842 2.70137 -128.14015 981.94377
|
|
7615.0000 -136.65361 -128.69270 7.96092 2.70771 -128.04618 978.17498
|
|
7620.0000 -134.65330 -127.40502 7.24828 2.69973 -128.16442 972.13352
|
|
7625.0000 -134.11613 -125.53308 8.58305 2.78851 -126.84942 1035.07685
|
|
7630.0000 -134.51186 -127.30528 7.20658 2.80136 -126.65924 1088.01975
|
|
7635.0000 -133.10014 -124.05409 9.04604 2.82579 -126.29740 1058.81777
|
|
7640.0000 -133.71945 -126.27323 7.44622 2.87181 -125.61576 1051.82616
|
|
7645.0000 -136.06389 -126.97825 9.08564 2.84320 -126.03952 1057.41213
|
|
7650.0000 -134.57096 -125.96208 8.60888 2.79819 -126.70610 1049.24576
|
|
7655.0000 -133.25589 -125.36016 7.89573 2.87722 -125.53560 1134.56154
|
|
7660.0000 -135.71130 -127.22172 8.48958 2.85530 -125.86025 1086.37786
|
|
7665.0000 -134.12906 -126.52550 7.60356 2.76514 -127.19564 1040.38555
|
|
7670.0000 -134.28377 -127.42681 6.85695 2.75883 -127.28908 1009.76618
|
|
7675.0000 -134.89678 -127.97847 6.91831 2.71866 -127.88401 978.26870
|
|
7680.0000 -134.93264 -127.82016 7.11248 2.75009 -127.41860 994.39904
|
|
7685.0000 -134.20625 -126.66572 7.54053 2.79074 -126.81649 1032.95326
|
|
7690.0000 -135.08432 -125.37113 9.71319 2.84117 -126.06955 1043.27002
|
|
7695.0000 -134.41620 -126.85177 7.56443 2.80206 -126.64881 1085.16140
|
|
7700.0000 -135.72622 -127.67012 8.05610 2.81798 -126.41295 1060.04970
|
|
7705.0000 -134.07393 -127.27561 6.79832 2.77280 -127.08219 1049.73771
|
|
7710.0000 -136.52828 -128.63951 7.88878 2.77382 -127.06704 1015.53967
|
|
7715.0000 -135.25894 -127.45601 7.80293 2.72575 -127.77900 999.38423
|
|
7720.0000 -135.80349 -128.53908 7.26441 2.71976 -127.86770 1003.33152
|
|
7725.0000 -136.32706 -129.06877 7.25828 2.65018 -128.89830 970.78564
|
|
7730.0000 -133.63859 -128.06836 5.57023 2.65626 -128.80829 955.06339
|
|
7735.0000 -133.49933 -127.87469 5.62464 2.74017 -127.56548 1019.81445
|
|
7740.0000 -135.42601 -127.96979 7.45622 2.72875 -127.73464 992.31128
|
|
7745.0000 -134.97111 -127.14996 7.82115 2.76002 -127.27146 988.37962
|
|
7750.0000 -136.45076 -126.89266 9.55809 2.77586 -127.03685 1055.38705
|
|
MELTING PROCESS: loop number 32 T-loop= 1099.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1099.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.13189 -1.70115 -3.44419
|
|
force_rgl> df(natom) -0.49248 -1.23785 0.59196
|
|
7755.0000 -133.24540 -125.45385 7.79155 2.82425 -126.32022 1106.45767
|
|
7760.0000 -133.05749 -124.57419 8.48330 2.91874 -124.92064 1132.68458
|
|
7765.0000 -134.32239 -127.80150 6.52089 2.90020 -125.19529 1137.29648
|
|
7770.0000 -134.92386 -127.01100 7.91286 2.74633 -127.47422 1045.68648
|
|
7775.0000 -134.58933 -127.44935 7.13998 2.82010 -126.38154 1089.00333
|
|
7780.0000 -133.81077 -125.81048 8.00028 2.83434 -126.17065 1088.67616
|
|
7785.0000 -135.00176 -126.70872 8.29304 2.82287 -126.34053 1081.85666
|
|
7790.0000 -134.02868 -126.48000 7.54868 2.83108 -126.21895 1098.21980
|
|
7795.0000 -136.75175 -129.20018 7.55157 2.78094 -126.96159 1030.73439
|
|
7800.0000 -134.62057 -126.50784 8.11273 2.71778 -127.89701 1022.04834
|
|
7805.0000 -134.29278 -126.29433 7.99844 2.78946 -126.83545 1065.85473
|
|
7810.0000 -135.31446 -126.88148 8.43297 2.79754 -126.71580 1050.13747
|
|
7815.0000 -135.19748 -127.60924 7.58823 2.85939 -125.79974 1104.68370
|
|
7820.0000 -134.23251 -126.13342 8.09910 2.80037 -126.67383 1063.29245
|
|
7825.0000 -134.29682 -128.15297 6.14385 2.72910 -127.72947 1031.20647
|
|
7830.0000 -133.53423 -126.29065 7.24357 2.73623 -127.62381 1004.01969
|
|
7835.0000 -132.19741 -123.07441 9.12300 2.90008 -125.19706 1101.31966
|
|
7840.0000 -132.52811 -122.53331 9.99480 3.02602 -123.33175 1228.95158
|
|
7845.0000 -134.35876 -126.19888 8.15987 2.96394 -124.25118 1208.44357
|
|
7850.0000 -133.98214 -125.81889 8.16325 2.86347 -125.73920 1089.77295
|
|
7855.0000 -134.88913 -126.63820 8.25093 2.87683 -125.54141 1098.67021
|
|
7860.0000 -134.58028 -126.97702 7.60326 2.76844 -127.14670 1005.81609
|
|
7865.0000 -132.18680 -123.79558 8.39122 2.87307 -125.59704 1106.81747
|
|
7870.0000 -134.57145 -126.58072 7.99073 2.92803 -124.78305 1160.33864
|
|
7875.0000 -132.59038 -126.45720 6.13318 2.86650 -125.69431 1149.40976
|
|
7880.0000 -133.18488 -125.14179 8.04309 2.87983 -125.49688 1120.39187
|
|
7885.0000 -134.88751 -126.26345 8.62406 2.84576 -126.00150 1051.56487
|
|
7890.0000 -131.83150 -124.50460 7.32690 2.88977 -125.34975 1121.43291
|
|
7895.0000 -133.08776 -125.08370 8.00406 2.81914 -126.39584 1097.52639
|
|
7900.0000 -131.61096 -121.72438 9.88658 3.00492 -123.64421 1195.19282
|
|
7905.0000 -134.12749 -126.22287 7.90462 2.97618 -124.06992 1173.62198
|
|
7910.0000 -133.39073 -124.17983 9.21090 2.88016 -125.49207 1113.99631
|
|
7915.0000 -134.03476 -124.85219 9.18257 2.90555 -125.11596 1131.07048
|
|
7920.0000 -132.15320 -124.78325 7.36996 2.97584 -124.07502 1170.96183
|
|
7925.0000 -132.65950 -124.47028 8.18922 3.02004 -123.42026 1158.00109
|
|
7930.0000 -133.29178 -125.89961 7.39217 2.93991 -124.60709 1146.01322
|
|
7935.0000 -133.99906 -126.78067 7.21839 2.86252 -125.75326 1121.13499
|
|
7940.0000 -133.30601 -124.71399 8.59203 2.85590 -125.85138 1072.92186
|
|
7945.0000 -132.99078 -125.37083 7.61994 2.94852 -124.47963 1142.75344
|
|
7950.0000 -134.80906 -127.65629 7.15277 2.85127 -125.91990 1093.34955
|
|
7955.0000 -134.55269 -126.50861 8.04408 2.78391 -126.91765 1031.90413
|
|
7960.0000 -135.02146 -127.61795 7.40352 2.86196 -125.76162 1105.28003
|
|
7965.0000 -134.54422 -125.33678 9.20745 2.87206 -125.61198 1143.64249
|
|
7970.0000 -132.18228 -123.15955 9.02273 3.03421 -123.21040 1201.27411
|
|
7975.0000 -132.48260 -124.56956 7.91304 2.95662 -124.35966 1177.12057
|
|
7980.0000 -133.08183 -125.47535 7.60649 2.91092 -125.03640 1157.65693
|
|
7985.0000 -134.03499 -125.84226 8.19273 2.81135 -126.51115 1027.93906
|
|
7990.0000 -134.01015 -125.26032 8.74983 2.87048 -125.63540 1112.30650
|
|
7995.0000 -133.99018 -125.71597 8.27422 2.90016 -125.19580 1128.19757
|
|
8000.0000 -135.63543 -126.51693 9.11849 2.85299 -125.89443 1120.61365
|
|
MELTING PROCESS: loop number 33 T-loop= 1124.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1124.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.64030 -0.73955 2.01715
|
|
force_rgl> df(natom) 3.04123 -2.85984 0.97385
|
|
8005.0000 -133.65354 -125.69984 7.95371 2.80323 -126.63148 1047.70247
|
|
8010.0000 -134.30153 -124.93395 9.36758 2.92403 -124.84227 1172.34223
|
|
8015.0000 -134.10491 -124.08490 10.02001 2.89101 -125.33142 1097.42334
|
|
8020.0000 -132.82782 -125.52633 7.30149 2.89894 -125.21397 1095.89535
|
|
8025.0000 -135.30260 -127.70127 7.60133 2.79440 -126.76225 1066.67428
|
|
8030.0000 -136.41788 -130.39802 6.01987 2.64168 -129.02415 942.09821
|
|
8035.0000 -134.85558 -127.49282 7.36276 2.62222 -129.31235 931.14488
|
|
8040.0000 -134.41177 -126.41109 8.00069 2.85875 -125.80913 1100.45449
|
|
8045.0000 -134.60625 -124.73397 9.87228 2.88697 -125.39121 1113.00762
|
|
8050.0000 -133.11593 -125.34371 7.77222 2.89207 -125.31565 1128.85401
|
|
8055.0000 -134.25819 -127.34825 6.90994 2.76991 -127.12492 1014.69347
|
|
8060.0000 -134.23488 -126.49674 7.73813 2.80229 -126.64535 1048.15519
|
|
8065.0000 -133.30836 -124.70300 8.60535 2.87830 -125.51958 1119.46362
|
|
8070.0000 -133.08970 -125.62118 7.46853 2.90925 -125.06114 1092.25572
|
|
8075.0000 -134.93047 -127.22560 7.70486 2.79296 -126.78360 1026.50439
|
|
8080.0000 -134.71603 -125.90496 8.81106 2.83166 -126.21041 1053.86031
|
|
8085.0000 -132.79654 -125.88620 6.91034 2.87733 -125.53398 1127.26880
|
|
8090.0000 -134.86179 -126.60188 8.25992 2.80112 -126.66268 1082.51520
|
|
8095.0000 -132.76620 -122.77361 9.99259 2.96361 -124.25615 1191.93839
|
|
8100.0000 -135.31824 -127.65182 7.66642 2.90976 -125.05359 1138.58818
|
|
8105.0000 -134.53824 -124.93667 9.60157 2.88669 -125.39539 1118.41986
|
|
8110.0000 -134.28852 -125.60308 8.68544 2.81074 -126.52022 1049.03008
|
|
8115.0000 -133.63174 -126.37889 7.25285 2.82264 -126.34395 1066.20460
|
|
8120.0000 -133.51597 -127.02396 6.49201 2.85005 -125.93801 1120.66001
|
|
8125.0000 -134.53518 -126.11665 8.41854 2.80733 -126.57081 1048.25103
|
|
8130.0000 -134.28022 -126.02783 8.25239 2.86474 -125.72039 1115.69328
|
|
8135.0000 -132.99569 -125.40296 7.59273 2.84900 -125.95359 1125.24866
|
|
8140.0000 -134.51305 -126.21459 8.29847 2.76914 -127.13640 1062.00807
|
|
8145.0000 -132.24946 -124.10861 8.14085 2.86872 -125.66150 1074.31162
|
|
8150.0000 -132.62758 -124.59270 8.03488 2.91925 -124.91314 1114.97079
|
|
8155.0000 -134.85948 -128.06879 6.79070 2.84862 -125.95923 1053.15350
|
|
8160.0000 -136.20517 -128.55457 7.65060 2.68056 -128.44835 1001.55016
|
|
8165.0000 -136.30759 -127.44887 8.85872 2.71771 -127.89813 1032.55089
|
|
8170.0000 -133.15628 -124.28194 8.87434 2.84123 -126.06867 1078.58736
|
|
8175.0000 -134.08965 -126.50318 7.58648 2.88233 -125.45996 1106.12192
|
|
8180.0000 -133.16187 -125.19439 7.96749 2.93708 -124.64905 1147.73272
|
|
8185.0000 -134.86394 -126.30732 8.55662 2.86075 -125.77949 1128.19054
|
|
8190.0000 -133.64934 -125.93955 7.70978 2.77406 -127.06354 1096.82311
|
|
8195.0000 -135.99290 -127.27063 8.72227 2.74852 -127.44171 1057.52787
|
|
8200.0000 -133.83848 -126.96959 6.86889 2.75978 -127.27495 1046.01792
|
|
8205.0000 -132.54732 -123.53305 9.01427 2.94153 -124.58314 1151.06386
|
|
8210.0000 -134.26386 -125.59639 8.66746 2.91870 -124.92130 1146.83157
|
|
8215.0000 -131.42491 -124.51056 6.91435 2.89637 -125.25191 1124.49669
|
|
8220.0000 -135.05831 -127.62647 7.43184 2.78146 -126.95393 1069.53187
|
|
8225.0000 -133.21233 -124.78065 8.43169 2.83886 -126.10372 1086.80950
|
|
8230.0000 -131.73240 -123.50473 8.22766 2.95445 -124.39180 1168.54876
|
|
8235.0000 -133.14679 -125.38572 7.76106 2.98985 -123.86738 1147.43149
|
|
8240.0000 -132.72934 -125.83064 6.89870 2.85241 -125.90306 1088.66024
|
|
8245.0000 -133.88111 -127.28989 6.59122 2.78684 -126.87419 1005.01324
|
|
8250.0000 -134.20130 -126.85456 7.34674 2.81811 -126.41108 1067.52505
|
|
MELTING PROCESS: loop number 34 T-loop= 1149.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1149.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.31762 1.35145 0.45019
|
|
force_rgl> df(natom) 4.46231 1.93052 -0.50949
|
|
8255.0000 -133.15533 -125.23404 7.92129 2.78884 -126.84457 1026.94440
|
|
8260.0000 -134.54219 -126.10729 8.43489 2.87532 -125.56378 1113.78512
|
|
8265.0000 -135.33360 -128.49220 6.84140 2.90116 -125.18110 1146.37646
|
|
8270.0000 -136.48143 -127.41965 9.06179 2.69832 -128.18531 1023.09772
|
|
8275.0000 -136.43666 -128.41912 8.01754 2.78437 -126.91083 1063.49584
|
|
8280.0000 -133.81203 -125.66546 8.14656 2.73954 -127.57485 1028.24175
|
|
8285.0000 -131.75658 -124.66876 7.08782 2.90191 -125.16988 1137.18200
|
|
8290.0000 -133.47831 -125.70066 7.77764 2.86723 -125.68351 1127.65854
|
|
8295.0000 -135.80637 -128.11345 7.69292 2.75143 -127.39875 1022.16308
|
|
8300.0000 -132.93967 -125.50638 7.43329 2.72694 -127.76139 1018.03825
|
|
8305.0000 -132.29077 -125.36630 6.92447 2.87479 -125.57153 1120.91733
|
|
8310.0000 -134.27132 -127.29491 6.97641 2.83458 -126.16714 1061.60832
|
|
8315.0000 -133.85016 -126.24606 7.60410 2.77394 -127.06533 1025.28503
|
|
8320.0000 -133.59937 -124.85608 8.74329 2.87111 -125.62612 1105.44365
|
|
8325.0000 -132.46929 -124.30135 8.16794 2.91076 -125.03885 1138.07247
|
|
8330.0000 -132.91434 -124.49691 8.41743 3.01278 -123.52780 1236.63598
|
|
8335.0000 -133.69192 -125.36913 8.32279 2.92666 -124.80332 1103.24855
|
|
8340.0000 -134.14207 -125.74364 8.39844 2.89783 -125.23038 1140.10222
|
|
8345.0000 -133.73284 -125.51718 8.21565 2.83796 -126.11705 1100.70643
|
|
8350.0000 -134.13269 -125.19733 8.93535 2.92041 -124.89589 1147.09349
|
|
8355.0000 -134.69955 -127.64247 7.05708 2.80774 -126.56469 1061.69710
|
|
8360.0000 -134.63781 -127.76360 6.87422 2.74749 -127.45703 1044.52988
|
|
8365.0000 -134.02128 -126.46332 7.55796 2.74046 -127.56111 1027.13840
|
|
8370.0000 -133.57543 -125.95331 7.62212 2.89282 -125.30461 1164.83108
|
|
8375.0000 -133.76581 -126.19078 7.57504 2.86545 -125.70988 1128.35156
|
|
8380.0000 -135.05769 -126.59226 8.46543 2.81537 -126.45170 1075.11526
|
|
8385.0000 -133.97012 -126.62994 7.34017 2.72456 -127.79659 976.46122
|
|
8390.0000 -135.96984 -128.84720 7.12264 2.76263 -127.23273 1024.90426
|
|
8395.0000 -134.87909 -126.83502 8.04407 2.71678 -127.91192 986.33477
|
|
8400.0000 -134.03366 -125.84379 8.18987 2.89764 -125.23322 1164.83847
|
|
8405.0000 -133.52045 -124.72556 8.79489 2.88444 -125.42872 1144.32828
|
|
8410.0000 -134.66912 -127.41958 7.24954 2.83762 -126.12208 1100.06852
|
|
8415.0000 -133.84030 -125.00260 8.83771 2.76365 -127.21772 1044.14533
|
|
8420.0000 -133.71221 -124.97630 8.73590 2.97254 -124.12379 1173.69206
|
|
8425.0000 -134.22912 -126.09580 8.13332 2.88790 -125.37741 1101.09555
|
|
8430.0000 -133.89022 -125.50285 8.38737 2.89277 -125.30534 1111.82425
|
|
8435.0000 -133.03638 -125.27373 7.76265 2.86973 -125.64649 1146.42525
|
|
8440.0000 -135.08254 -126.86808 8.21446 2.85858 -125.81167 1066.35681
|
|
8445.0000 -132.14094 -124.22191 7.91903 2.89321 -125.29876 1115.95936
|
|
8450.0000 -134.04102 -125.92060 8.12042 2.87475 -125.57214 1128.76441
|
|
8455.0000 -136.29545 -126.21821 10.07724 2.76608 -127.18167 1035.82438
|
|
8460.0000 -135.13743 -125.85051 9.28692 2.79753 -126.71591 1086.20969
|
|
8465.0000 -133.21237 -124.13043 9.08194 2.87187 -125.61486 1121.02993
|
|
8470.0000 -134.09961 -125.55949 8.54012 2.92552 -124.82020 1129.41368
|
|
8475.0000 -133.99912 -123.78355 10.21557 2.94772 -124.49139 1153.55826
|
|
8480.0000 -131.92879 -122.26590 9.66289 3.03459 -123.20475 1222.74484
|
|
8485.0000 -133.43981 -124.51618 8.92363 3.00392 -123.65905 1210.41263
|
|
8490.0000 -133.84374 -126.50021 7.34353 2.85311 -125.89276 1101.19942
|
|
8495.0000 -135.36476 -125.46734 9.89743 2.86948 -125.65028 1094.74595
|
|
8500.0000 -134.33482 -125.02809 9.30673 2.84303 -126.04195 1090.08731
|
|
MELTING PROCESS: loop number 35 T-loop= 1174.0000000000000
|
|
main_MD> interactions number 35 at Temperature= 1174.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.58292 2.59183 1.47042
|
|
force_rgl> df(natom) 1.95554 -0.49712 1.67885
|
|
8505.0000 -133.26817 -124.01206 9.25612 2.88509 -125.41898 1145.92707
|
|
8510.0000 -132.57856 -122.38627 10.19230 2.95651 -124.36130 1164.75991
|
|
8515.0000 -134.41995 -123.05719 11.36277 3.08068 -122.52211 1267.24380
|
|
8520.0000 -132.67454 -122.64374 10.03080 3.07698 -122.57693 1280.10538
|
|
8525.0000 -131.86250 -124.03696 7.82554 2.95708 -124.35286 1185.97163
|
|
8530.0000 -133.49072 -125.24196 8.24876 2.91246 -125.01363 1134.58130
|
|
8535.0000 -132.46119 -124.51451 7.94669 2.91886 -124.91881 1150.56892
|
|
8540.0000 -132.98748 -123.19677 9.79072 3.04511 -123.04893 1222.32365
|
|
8545.0000 -132.07096 -124.12246 7.94849 3.00904 -123.58315 1213.22323
|
|
8550.0000 -133.22385 -124.60864 8.61521 2.94871 -124.47671 1161.76684
|
|
8555.0000 -134.22516 -124.35137 9.87379 2.97125 -124.14300 1209.21929
|
|
8560.0000 -134.45194 -124.82105 9.63089 2.99994 -123.71800 1224.19689
|
|
8565.0000 -132.45331 -123.13881 9.31450 2.94191 -124.57754 1177.29915
|
|
8570.0000 -133.19989 -125.15709 8.04280 2.98397 -123.95457 1199.27538
|
|
8575.0000 -134.47094 -126.54615 7.92479 2.86947 -125.65041 1097.85188
|
|
8580.0000 -133.14896 -126.04945 7.09951 2.80149 -126.65729 1071.25144
|
|
8585.0000 -135.77832 -126.77948 8.99885 2.81395 -126.47274 1083.27576
|
|
8590.0000 -133.35654 -124.80539 8.55116 2.85473 -125.86871 1095.19673
|
|
8595.0000 -133.21156 -126.10711 7.10445 2.94593 -124.51789 1148.94278
|
|
8600.0000 -132.62561 -124.33084 8.29477 2.90484 -125.12651 1158.57007
|
|
8605.0000 -131.63970 -122.72169 8.91802 2.97949 -124.02091 1212.29907
|
|
8610.0000 -132.02227 -123.64287 8.37940 3.06681 -122.72752 1260.97389
|
|
8615.0000 -132.41532 -124.07521 8.34011 3.04424 -123.06186 1217.87399
|
|
8620.0000 -133.75318 -125.50971 8.24347 2.86300 -125.74623 1085.07653
|
|
8625.0000 -134.31589 -125.53465 8.78124 2.87351 -125.59048 1091.92524
|
|
8630.0000 -133.02617 -124.46693 8.55923 2.93772 -124.63948 1150.06255
|
|
8635.0000 -134.61285 -127.99303 6.61982 2.84595 -125.99876 1075.08681
|
|
8640.0000 -134.00637 -126.02847 7.97791 2.76434 -127.20743 1057.67228
|
|
8645.0000 -134.41081 -125.39592 9.01490 2.89494 -125.27316 1113.41946
|
|
8650.0000 -131.73401 -124.20946 7.52456 2.96795 -124.19187 1167.42686
|
|
8655.0000 -132.64391 -124.54990 8.09401 2.95573 -124.37286 1195.20769
|
|
8660.0000 -133.04634 -125.63711 7.40923 2.92588 -124.81484 1176.25323
|
|
8665.0000 -134.21135 -126.69327 7.51808 2.80843 -126.55443 1061.44648
|
|
8670.0000 -132.04805 -122.44057 9.60748 2.95327 -124.40925 1163.61588
|
|
8675.0000 -134.78908 -126.69339 8.09568 2.92245 -124.86574 1163.55979
|
|
8680.0000 -132.90608 -125.97760 6.92848 2.87142 -125.62156 1107.60459
|
|
8685.0000 -132.39331 -122.03833 10.35497 2.96387 -124.25223 1197.25740
|
|
8690.0000 -132.68922 -123.51092 9.17829 2.98369 -123.95864 1198.56963
|
|
8695.0000 -132.50116 -123.11715 9.38401 3.01153 -123.54637 1207.08413
|
|
8700.0000 -132.88066 -122.94949 9.93117 3.04087 -123.11177 1243.90096
|
|
8705.0000 -131.53428 -123.76929 7.76499 2.94881 -124.47526 1178.97326
|
|
8710.0000 -132.18932 -123.47751 8.71181 2.99079 -123.85354 1160.18553
|
|
8715.0000 -130.24158 -122.05426 8.18732 3.00697 -123.61388 1201.71996
|
|
8720.0000 -133.26524 -124.22445 9.04079 3.07030 -122.67593 1237.05890
|
|
8725.0000 -132.61423 -124.52400 8.09023 2.93554 -124.67177 1135.90400
|
|
8730.0000 -131.25385 -123.76963 7.48422 3.00698 -123.61375 1207.39227
|
|
8735.0000 -131.70540 -121.64026 10.06514 2.99927 -123.72797 1213.09201
|
|
8740.0000 -131.16916 -122.31831 8.85085 3.11842 -121.96318 1261.84266
|
|
8745.0000 -133.88405 -123.28439 10.59966 3.04245 -123.08842 1285.92969
|
|
8750.0000 -133.63936 -125.22598 8.41338 2.90104 -125.18282 1132.92729
|
|
MELTING PROCESS: loop number 36 T-loop= 1199.0000000000000
|
|
main_MD> interactions number 36 at Temperature= 1199.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.07629 1.77705 3.81011
|
|
force_rgl> df(natom) -2.07689 -2.54872 3.80238
|
|
8755.0000 -133.20918 -124.87900 8.33018 2.87343 -125.59175 1097.26992
|
|
8760.0000 -133.11863 -124.37037 8.74826 2.90625 -125.10565 1116.51740
|
|
8765.0000 -133.40213 -123.83989 9.56225 3.01829 -123.44628 1195.42641
|
|
8770.0000 -133.71253 -124.40297 9.30956 2.92791 -124.78483 1148.37281
|
|
8775.0000 -133.43903 -124.68592 8.75311 2.95376 -124.40195 1181.87060
|
|
8780.0000 -132.35274 -124.12333 8.22940 2.88428 -125.43102 1132.09919
|
|
8785.0000 -131.58763 -123.07914 8.50849 2.97219 -124.12903 1138.16357
|
|
8790.0000 -134.15041 -125.94183 8.20858 2.99218 -123.83290 1201.43304
|
|
8795.0000 -133.28624 -125.62582 7.66042 2.87297 -125.59851 1098.72758
|
|
8800.0000 -134.40919 -127.08108 7.32811 2.87758 -125.53028 1104.98629
|
|
8805.0000 -133.10260 -126.24921 6.85339 2.77866 -126.99535 1049.04707
|
|
8810.0000 -133.87799 -123.94219 9.93580 2.86815 -125.66989 1104.36743
|
|
8815.0000 -133.22853 -124.20022 9.02831 3.00726 -123.60958 1226.43397
|
|
8820.0000 -131.98858 -122.91376 9.07483 2.98819 -123.89210 1214.81736
|
|
8825.0000 -130.40234 -121.58694 8.81539 3.14916 -121.50798 1344.17252
|
|
8830.0000 -132.88132 -123.64512 9.23620 3.06567 -122.74445 1204.28906
|
|
8835.0000 -132.23767 -123.99963 8.23804 3.02326 -123.37264 1239.30764
|
|
8840.0000 -134.67662 -124.66856 10.00805 2.92798 -124.78376 1186.19788
|
|
8845.0000 -133.42707 -124.52506 8.90201 2.91829 -124.92736 1168.50464
|
|
8850.0000 -135.23462 -124.88572 10.34889 3.00292 -123.67385 1235.96969
|
|
8855.0000 -130.99015 -122.76737 8.22278 2.97234 -124.12684 1166.68864
|
|
8860.0000 -132.04518 -122.26377 9.78140 3.05745 -122.86626 1233.39830
|
|
8865.0000 -133.37105 -125.82972 7.54133 2.90765 -125.08492 1154.09144
|
|
8870.0000 -133.78350 -124.37294 9.41056 2.89831 -125.22324 1153.46272
|
|
8875.0000 -132.14685 -122.51955 9.62730 3.03803 -123.15385 1232.47124
|
|
8880.0000 -133.23717 -124.40520 8.83197 3.03538 -123.19306 1222.75284
|
|
8885.0000 -132.82614 -124.54428 8.28186 2.90511 -125.12246 1163.72288
|
|
8890.0000 -132.28644 -121.94658 10.33986 3.07933 -122.54221 1273.54634
|
|
8895.0000 -132.24313 -122.89570 9.34743 3.06478 -122.75771 1247.14187
|
|
8900.0000 -129.60198 -120.50532 9.09666 3.11762 -121.97512 1312.03279
|
|
8905.0000 -132.92255 -123.25682 9.66573 3.12813 -121.81942 1261.58806
|
|
8910.0000 -131.83182 -122.59059 9.24123 3.06303 -122.78351 1278.46816
|
|
8915.0000 -131.89811 -122.74074 9.15738 3.07151 -122.65795 1229.58238
|
|
8920.0000 -131.85671 -121.76268 10.09403 3.10314 -122.18951 1294.70304
|
|
8925.0000 -134.97172 -126.33392 8.63780 3.00059 -123.70835 1208.01741
|
|
8930.0000 -134.20325 -126.41882 7.78443 2.85078 -125.92727 1063.82440
|
|
8935.0000 -131.33314 -121.56706 9.76607 3.00678 -123.61668 1204.94894
|
|
8940.0000 -133.02825 -124.36684 8.66141 3.05774 -122.86200 1246.23796
|
|
8945.0000 -134.86633 -125.68523 9.18110 2.91738 -124.94087 1131.77564
|
|
8950.0000 -132.94816 -124.23983 8.70834 2.90775 -125.08343 1135.46918
|
|
8955.0000 -132.04948 -124.21890 7.83058 3.02752 -123.30954 1238.76686
|
|
8960.0000 -133.10398 -123.89072 9.21326 2.94664 -124.50748 1133.19552
|
|
8965.0000 -133.01249 -123.49505 9.51743 3.07270 -122.64036 1273.26863
|
|
8970.0000 -132.59017 -122.08513 10.50504 3.05529 -122.89815 1259.06138
|
|
8975.0000 -131.57229 -123.53341 8.03888 3.11371 -122.03296 1280.28093
|
|
8980.0000 -130.86451 -121.84708 9.01743 3.02321 -123.37336 1228.12309
|
|
8985.0000 -130.57650 -121.30782 9.26869 3.15271 -121.45540 1283.67110
|
|
8990.0000 -133.94564 -124.43002 9.51562 3.16939 -121.20835 1330.18207
|
|
8995.0000 -131.24056 -123.28144 7.95912 2.97241 -124.12568 1217.14538
|
|
9000.0000 -134.34454 -124.03053 10.31401 3.01699 -123.46545 1225.49196
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 12 [min], 11.3162594 [s].
|
|
main_MD> Deallocating global variables
|