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_31.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 = 31 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: 31 3100
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main_MD> Size of nv and nvoiz: 31 3100
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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 = 31
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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> -6.0590320555278028E-002 -3.5199944568482980E-002 8.1746636576367201E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28433047221157481 0.34739576719630089 0.25572087572783297 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8502944150906549E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.38187 -0.60049 -0.42132
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force_rgl> df(natom) 0.01853 -1.39884 1.89622
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preparo> THERMALIZATION PROCESS AT 296.76077438061770
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -74.018555741744692 1.8017938274541068 -75.820349569198797 3.9074877243583882E-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= 322.00000000000000
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main_MD> interactions number 1 at Temperature= 322.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.15364 -0.53343 0.36404
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force_rgl> df(natom) -0.04326 -0.05839 -0.07052
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5.0000 -75.70292 -74.40955 1.29337 1.74966 -74.18390 350.54834
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10.0000 -75.90104 -74.40661 1.49443 1.73196 -74.35856 333.04698
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15.0000 -75.66376 -74.50942 1.15434 1.70092 -74.66484 301.43432
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20.0000 -75.75273 -74.49895 1.25377 1.71734 -74.50284 321.62537
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25.0000 -75.47261 -74.50130 0.97131 1.71451 -74.53071 313.83729
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30.0000 -75.58775 -74.35589 1.23186 1.72655 -74.41195 326.60418
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35.0000 -75.61973 -74.08625 1.53348 1.73558 -74.32278 338.42621
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40.0000 -76.02712 -74.58293 1.44419 1.72184 -74.45845 321.41057
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45.0000 -75.71354 -74.47885 1.23469 1.70052 -74.66883 294.89897
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50.0000 -75.66011 -74.48311 1.17701 1.70409 -74.63362 296.92745
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55.0000 -75.70344 -74.45409 1.24936 1.71825 -74.49384 314.31394
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60.0000 -75.45660 -73.96972 1.48688 1.74180 -74.26142 351.55182
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65.0000 -75.78220 -74.34637 1.43583 1.75597 -74.12163 363.65289
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70.0000 -75.16221 -73.67607 1.48614 1.76468 -74.03570 363.96670
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75.0000 -75.63156 -73.83741 1.79415 1.78900 -73.79567 404.78584
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80.0000 -75.98680 -74.69310 1.29369 1.72215 -74.45534 330.57184
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85.0000 -75.64188 -74.28100 1.36088 1.70386 -74.63587 316.79119
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90.0000 -75.56115 -74.25733 1.30382 1.72514 -74.42585 334.79408
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95.0000 -75.56085 -74.05768 1.50317 1.76778 -74.00503 393.50550
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100.0000 -75.67687 -74.38510 1.29177 1.73301 -74.34821 350.36939
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105.0000 -75.81663 -74.77938 1.03725 1.71588 -74.51719 310.18639
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110.0000 -75.60105 -74.16986 1.43119 1.72277 -74.44926 321.02319
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115.0000 -75.56228 -74.46406 1.09822 1.72839 -74.39374 332.62121
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120.0000 -75.81549 -74.34373 1.47176 1.72463 -74.43086 331.21423
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125.0000 -75.75529 -74.34089 1.41440 1.73688 -74.31002 345.11499
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130.0000 -76.00079 -74.59851 1.40228 1.72205 -74.45630 330.32311
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135.0000 -75.94319 -74.81072 1.13247 1.69566 -74.71680 305.90806
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140.0000 -75.61864 -74.28309 1.33555 1.72063 -74.47037 325.32137
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145.0000 -75.40423 -74.06827 1.33596 1.74965 -74.18402 355.13548
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150.0000 -75.51517 -74.21039 1.30478 1.76714 -74.01135 374.44768
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155.0000 -75.72222 -74.28720 1.43502 1.74124 -74.26695 349.52551
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160.0000 -75.71902 -74.31597 1.40305 1.73212 -74.35695 333.44912
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165.0000 -75.92587 -74.76343 1.16244 1.72313 -74.44571 325.29119
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170.0000 -75.79545 -74.61380 1.18165 1.71338 -74.54192 317.08514
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175.0000 -75.81518 -74.62194 1.19325 1.69274 -74.74558 295.36601
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180.0000 -75.76301 -74.59510 1.16791 1.73216 -74.35659 331.20903
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185.0000 -75.50563 -74.11748 1.38815 1.73640 -74.31476 332.22553
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190.0000 -75.71087 -73.85256 1.85831 1.76030 -74.07890 345.81488
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195.0000 -76.17927 -75.13822 1.04105 1.72713 -74.40621 342.96314
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200.0000 -75.87753 -75.00788 0.86965 1.67610 -74.90979 269.66625
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205.0000 -75.31588 -74.11501 1.20086 1.71783 -74.49796 314.83002
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210.0000 -75.64631 -74.00158 1.64473 1.78134 -73.87122 392.76998
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215.0000 -75.73177 -74.47077 1.26100 1.73985 -74.28070 331.63317
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220.0000 -75.83754 -74.66146 1.17608 1.71190 -74.55652 314.98813
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225.0000 -75.95080 -74.52690 1.42390 1.72232 -74.45367 325.27535
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230.0000 -75.63517 -74.28458 1.35059 1.71796 -74.49672 323.50297
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235.0000 -75.87853 -74.82032 1.05822 1.71667 -74.50946 314.60339
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240.0000 -75.80314 -74.66509 1.13805 1.69566 -74.71678 294.28724
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245.0000 -75.85472 -74.67387 1.18084 1.68572 -74.81481 287.46870
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250.0000 -76.18206 -74.71752 1.46454 1.69643 -74.70920 304.76767
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MELTING PROCESS: loop number 2 T-loop= 347.00000000000000
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main_MD> interactions number 2 at Temperature= 347.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.23443 -1.84568 -1.22966
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force_rgl> df(natom) 1.76239 0.67521 2.73274
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255.0000 -76.02604 -74.90093 1.12511 1.70030 -74.67096 318.53116
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260.0000 -75.72682 -74.78227 0.94455 1.68342 -74.83755 294.59558
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265.0000 -75.56380 -74.35822 1.20558 1.72163 -74.46045 336.91098
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270.0000 -75.88270 -74.52936 1.35334 1.71506 -74.52535 332.84506
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275.0000 -75.93340 -74.69958 1.23382 1.70466 -74.62794 317.65504
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280.0000 -76.39778 -75.09173 1.30605 1.68868 -74.78562 303.87092
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285.0000 -75.90342 -74.28885 1.61458 1.69910 -74.68278 318.76510
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290.0000 -75.93132 -74.42760 1.50372 1.71974 -74.47909 334.71095
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295.0000 -76.22291 -75.23197 0.99094 1.69701 -74.70342 309.67545
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300.0000 -76.26529 -74.83763 1.42765 1.68761 -74.79620 300.91277
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305.0000 -75.98815 -74.59377 1.39438 1.70395 -74.63494 322.09922
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310.0000 -75.85033 -74.38367 1.46666 1.73242 -74.35404 357.19286
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315.0000 -75.69825 -74.28968 1.40857 1.72683 -74.40920 344.38459
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320.0000 -75.55225 -73.86786 1.68439 1.75298 -74.15107 379.52836
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325.0000 -75.43941 -74.01748 1.42193 1.76656 -74.01710 398.90464
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330.0000 -75.87054 -74.64643 1.22411 1.74615 -74.21851 371.09260
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335.0000 -75.78279 -74.61271 1.17008 1.71682 -74.50800 336.63980
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340.0000 -75.99996 -74.70565 1.29431 1.70501 -74.62453 322.00854
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345.0000 -75.84784 -74.29692 1.55091 1.71466 -74.52926 338.24747
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350.0000 -75.49123 -74.06941 1.42182 1.76232 -74.05892 393.02852
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355.0000 -75.80409 -74.70134 1.10275 1.75261 -74.15473 372.60454
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360.0000 -75.71665 -74.18760 1.52905 1.72666 -74.41089 345.63616
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|
365.0000 -76.05174 -74.73674 1.31500 1.70418 -74.63267 308.55048
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370.0000 -75.84743 -74.14159 1.70585 1.73354 -74.34298 352.49020
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375.0000 -75.93857 -74.39215 1.54642 1.73014 -74.37648 353.54837
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380.0000 -76.11989 -74.56201 1.55788 1.70382 -74.63629 328.50976
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385.0000 -75.93157 -74.69764 1.23392 1.70848 -74.59022 328.81432
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|
390.0000 -75.51042 -74.49988 1.01053 1.68584 -74.81370 297.80713
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395.0000 -75.79814 -74.28151 1.51662 1.73863 -74.29269 358.12511
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400.0000 -75.52232 -73.92589 1.59643 1.77092 -73.97405 400.05239
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405.0000 -76.07365 -74.90044 1.17321 1.75948 -74.08694 386.09277
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410.0000 -75.92328 -74.50704 1.41623 1.69704 -74.70312 303.97622
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|
415.0000 -76.15806 -74.66613 1.49194 1.68118 -74.85969 284.56514
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|
420.0000 -76.15151 -74.44282 1.70869 1.71117 -74.56374 336.86931
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425.0000 -76.00979 -74.42421 1.58558 1.73548 -74.32378 359.05214
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|
430.0000 -75.72372 -74.26155 1.46217 1.74929 -74.18750 367.50393
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|
435.0000 -75.63538 -74.27421 1.36118 1.74042 -74.27503 363.18410
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440.0000 -75.69848 -74.32642 1.37206 1.73405 -74.33795 360.06076
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445.0000 -75.79272 -74.51186 1.28085 1.70268 -74.64751 323.86258
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450.0000 -75.86439 -74.65618 1.20822 1.72225 -74.45438 334.59931
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|
455.0000 -75.74677 -74.25876 1.48801 1.71955 -74.48101 324.53799
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|
460.0000 -75.79189 -74.51372 1.27817 1.71131 -74.56233 328.40249
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465.0000 -76.00145 -74.49854 1.50291 1.72676 -74.40991 340.36877
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470.0000 -75.74856 -74.56191 1.18665 1.72685 -74.40896 335.71529
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475.0000 -75.73854 -74.36788 1.37067 1.74290 -74.25060 357.75303
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480.0000 -75.74688 -74.13753 1.60935 1.73928 -74.28629 357.06297
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485.0000 -75.73236 -74.37623 1.35613 1.73099 -74.36809 354.93841
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490.0000 -75.87763 -74.15110 1.72652 1.74844 -74.19594 370.25443
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495.0000 -75.93253 -74.58728 1.34525 1.72815 -74.39614 348.11571
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500.0000 -75.53119 -74.07539 1.45580 1.72725 -74.40500 352.08899
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MELTING PROCESS: loop number 3 T-loop= 372.00000000000000
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main_MD> interactions number 3 at Temperature= 372.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.58323 -0.12346 2.07019
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force_rgl> df(natom) 0.35679 1.60463 -0.99997
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505.0000 -75.38391 -73.52491 1.85900 1.77602 -73.92376 399.02719
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510.0000 -75.35914 -73.78467 1.57448 1.76054 -74.07648 364.46217
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|
515.0000 -75.47108 -73.78125 1.68983 1.78720 -73.81342 391.25516
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520.0000 -75.94912 -74.47328 1.47584 1.75295 -74.15140 371.57964
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|
525.0000 -75.35389 -74.01096 1.34293 1.72725 -74.40505 353.25733
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|
530.0000 -75.71783 -74.38509 1.33275 1.73198 -74.35838 341.98583
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|
535.0000 -75.80241 -74.50800 1.29441 1.73697 -74.30908 344.40645
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|
540.0000 -75.76669 -74.45701 1.30967 1.71983 -74.47826 336.94754
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|
545.0000 -75.76706 -74.40080 1.36626 1.71263 -74.54928 316.27702
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|
550.0000 -75.54728 -74.00776 1.53952 1.76916 -73.99143 372.11301
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|
555.0000 -75.47078 -73.70561 1.76516 1.78460 -73.83907 393.15756
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|
560.0000 -74.71382 -73.39361 1.32020 1.77975 -73.88692 403.67742
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|
565.0000 -75.33823 -73.81191 1.52632 1.79875 -73.69942 411.24344
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|
570.0000 -75.44028 -72.86181 2.57847 1.82589 -73.43166 439.98320
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|
575.0000 -75.55863 -74.16924 1.38940 1.79638 -73.72283 411.27546
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|
580.0000 -75.63674 -74.01491 1.62183 1.75774 -74.10412 365.57120
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|
585.0000 -75.36575 -73.90324 1.46251 1.77296 -73.95394 394.07935
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|
590.0000 -75.81355 -74.46330 1.35025 1.74818 -74.19846 368.14715
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|
595.0000 -75.56015 -74.10011 1.46005 1.72367 -74.44039 340.11268
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|
600.0000 -75.53321 -74.29587 1.23735 1.75062 -74.17439 373.97911
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|
605.0000 -75.83310 -74.67393 1.15917 1.71405 -74.53533 331.06345
|
|
610.0000 -75.70002 -74.52990 1.17011 1.70554 -74.61924 327.63332
|
|
615.0000 -75.46478 -73.86265 1.60213 1.75962 -74.08556 388.89767
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|
620.0000 -75.97969 -74.57487 1.40482 1.77479 -73.93587 394.29343
|
|
625.0000 -75.60478 -73.71179 1.89299 1.76760 -74.00684 391.86853
|
|
630.0000 -75.50603 -73.62020 1.88583 1.79400 -73.74635 422.49981
|
|
635.0000 -75.79659 -74.51639 1.28020 1.75372 -74.14378 381.22663
|
|
640.0000 -75.89093 -74.82552 1.06541 1.68919 -74.78063 301.97926
|
|
645.0000 -75.91189 -74.45433 1.45756 1.72668 -74.41061 351.74675
|
|
650.0000 -75.89150 -74.27809 1.61341 1.73843 -74.29468 354.38180
|
|
655.0000 -75.20119 -73.44754 1.75364 1.80289 -73.65855 420.80281
|
|
660.0000 -75.43860 -73.89169 1.54692 1.78295 -73.85533 414.29606
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|
665.0000 -75.61388 -74.55912 1.05476 1.74393 -74.24045 369.04904
|
|
670.0000 -75.77300 -74.45421 1.31879 1.74512 -74.22869 376.54311
|
|
675.0000 -75.75746 -73.61025 2.14722 1.75283 -74.15258 372.33353
|
|
680.0000 -74.89008 -73.39049 1.49959 1.78419 -73.84312 394.36358
|
|
685.0000 -74.98144 -73.45576 1.52569 1.84466 -73.24642 471.79166
|
|
690.0000 -75.24011 -73.75640 1.48371 1.79624 -73.72422 393.18325
|
|
695.0000 -75.59504 -73.74067 1.85437 1.79314 -73.75477 382.06595
|
|
700.0000 -75.57667 -74.06377 1.51289 1.78044 -73.88009 410.62129
|
|
705.0000 -75.64917 -74.37090 1.27827 1.74159 -74.26352 370.43174
|
|
710.0000 -75.51391 -74.12605 1.38786 1.74738 -74.20635 373.01825
|
|
715.0000 -75.57194 -74.30263 1.26931 1.73703 -74.30852 363.45437
|
|
720.0000 -75.33328 -73.80352 1.52976 1.75356 -74.14541 383.31078
|
|
725.0000 -75.63176 -74.25822 1.37354 1.76398 -74.04257 395.81175
|
|
730.0000 -75.95115 -74.26743 1.68373 1.76195 -74.06259 393.02798
|
|
735.0000 -75.75745 -74.47304 1.28441 1.74816 -74.19869 373.00304
|
|
740.0000 -75.72855 -74.32210 1.40645 1.71905 -74.48595 345.39278
|
|
745.0000 -75.50723 -73.89353 1.61370 1.74262 -74.25337 351.42996
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|
750.0000 -75.86444 -74.19285 1.67159 1.76183 -74.06382 383.58527
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|
MELTING PROCESS: loop number 4 T-loop= 397.00000000000000
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|
main_MD> interactions number 4 at Temperature= 397.00000000000000
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|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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|
force_rgl> df(1) 0.74782 -0.21665 1.45141
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|
force_rgl> df(natom) -0.98920 0.09451 0.75651
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|
755.0000 -75.77278 -73.98318 1.78960 1.75971 -74.08467 381.13693
|
|
760.0000 -75.48218 -74.11452 1.36767 1.77305 -73.95306 394.07563
|
|
765.0000 -75.49510 -73.84736 1.64774 1.76737 -74.00909 381.04396
|
|
770.0000 -75.62455 -73.86344 1.76111 1.79271 -73.75909 410.56623
|
|
775.0000 -75.31942 -73.57783 1.74159 1.78565 -73.82872 406.51187
|
|
780.0000 -75.32804 -73.56531 1.76273 1.80855 -73.60269 431.02709
|
|
785.0000 -75.58758 -74.28044 1.30714 1.76002 -74.08166 382.04233
|
|
790.0000 -75.28544 -73.96606 1.31938 1.75162 -74.16458 360.37721
|
|
795.0000 -75.63707 -73.93401 1.70306 1.78382 -73.84682 400.99601
|
|
800.0000 -75.43495 -73.81402 1.62092 1.79150 -73.77094 426.09954
|
|
805.0000 -74.97631 -73.37291 1.60340 1.79198 -73.76629 392.67635
|
|
810.0000 -75.61879 -74.00315 1.61564 1.81316 -73.55722 423.80142
|
|
815.0000 -75.56486 -74.15199 1.41287 1.73381 -74.34026 352.82467
|
|
820.0000 -75.71214 -73.96794 1.74420 1.76794 -74.00353 388.19213
|
|
825.0000 -75.79080 -74.17972 1.61108 1.75249 -74.15592 380.87788
|
|
830.0000 -75.67624 -74.26517 1.41107 1.75479 -74.13323 388.54627
|
|
835.0000 -75.57347 -73.86517 1.70830 1.75246 -74.15622 377.04681
|
|
840.0000 -75.55852 -74.30622 1.25230 1.76281 -74.05408 385.39722
|
|
845.0000 -75.65910 -74.62886 1.03023 1.73863 -74.29277 356.61510
|
|
850.0000 -75.49146 -74.45849 1.03296 1.72790 -74.39865 343.30440
|
|
855.0000 -75.84685 -74.36008 1.48677 1.73056 -74.37240 346.28386
|
|
860.0000 -75.89386 -74.16803 1.72583 1.71893 -74.48716 341.22864
|
|
865.0000 -75.52781 -74.05179 1.47602 1.77876 -73.89671 397.60522
|
|
870.0000 -75.88628 -74.77586 1.11042 1.73088 -74.36920 340.36239
|
|
875.0000 -75.59048 -74.08889 1.50159 1.70872 -74.58793 323.16034
|
|
880.0000 -75.86822 -73.93273 1.93549 1.76899 -73.99314 406.18770
|
|
885.0000 -75.39653 -73.99770 1.39883 1.75539 -74.12738 380.92725
|
|
890.0000 -75.73796 -74.10051 1.63744 1.72917 -74.38607 348.48538
|
|
895.0000 -75.42465 -73.94591 1.47874 1.74371 -74.24259 362.63310
|
|
900.0000 -75.30677 -73.87420 1.43257 1.78352 -73.84973 402.62600
|
|
905.0000 -75.58560 -74.23918 1.34642 1.74976 -74.18293 366.50042
|
|
910.0000 -75.68664 -73.92760 1.75905 1.76444 -74.03798 387.30924
|
|
915.0000 -75.21357 -73.51793 1.69565 1.82423 -73.44801 454.17370
|
|
920.0000 -74.96269 -73.35464 1.60806 1.83464 -73.34526 454.05068
|
|
925.0000 -75.50080 -74.10252 1.39828 1.80419 -73.64577 412.36308
|
|
930.0000 -75.69661 -74.08094 1.61568 1.73758 -74.30305 346.28498
|
|
935.0000 -75.60229 -74.20544 1.39685 1.75895 -74.09216 370.23224
|
|
940.0000 -75.66440 -74.35029 1.31412 1.73372 -74.34122 346.76536
|
|
945.0000 -75.28094 -73.58184 1.69910 1.75576 -74.12372 370.43611
|
|
950.0000 -75.30608 -73.71760 1.58848 1.82405 -73.44980 438.78374
|
|
955.0000 -75.54973 -74.23954 1.31020 1.77251 -73.95839 402.68664
|
|
960.0000 -75.35834 -73.92954 1.42880 1.77985 -73.88592 401.98432
|
|
965.0000 -75.56702 -74.02672 1.54030 1.76031 -74.07880 373.27448
|
|
970.0000 -75.79900 -74.35088 1.44812 1.78091 -73.87546 382.15860
|
|
975.0000 -75.19079 -73.92631 1.26449 1.74635 -74.21658 332.98229
|
|
980.0000 -75.16772 -73.59953 1.56819 1.78467 -73.83839 361.29187
|
|
985.0000 -75.70035 -74.04336 1.65698 1.78116 -73.87303 371.55630
|
|
990.0000 -75.24667 -73.74083 1.50583 1.80241 -73.66330 426.50852
|
|
995.0000 -75.32910 -73.91407 1.41504 1.78760 -73.80951 391.04538
|
|
1000.0000 -75.83435 -74.37137 1.46298 1.75476 -74.13355 359.58255
|
|
MELTING PROCESS: loop number 5 T-loop= 422.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 422.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.74380 0.38496 0.35927
|
|
force_rgl> df(natom) 1.10599 -0.53214 0.68030
|
|
1005.0000 -74.82817 -73.14933 1.67885 1.78849 -73.80069 400.62499
|
|
1010.0000 -75.00171 -73.57902 1.42269 1.81809 -73.50859 426.43630
|
|
1015.0000 -75.34838 -73.71222 1.63615 1.79342 -73.75205 400.79163
|
|
1020.0000 -75.01792 -73.87139 1.14653 1.78946 -73.79112 390.41843
|
|
1025.0000 -75.09057 -73.68222 1.40836 1.77095 -73.97373 382.51506
|
|
1030.0000 -75.76219 -74.40098 1.36121 1.74664 -74.21365 357.46456
|
|
1035.0000 -75.38887 -73.61901 1.76986 1.76940 -73.98912 375.00838
|
|
1040.0000 -75.38778 -73.75134 1.63644 1.81127 -73.57588 444.36704
|
|
1045.0000 -75.01468 -73.14879 1.86589 1.86124 -73.08276 488.03102
|
|
1050.0000 -75.56734 -73.79377 1.77357 1.79331 -73.75315 407.42971
|
|
1055.0000 -74.76113 -73.09239 1.66873 1.82394 -73.45085 442.83000
|
|
1060.0000 -75.86281 -73.99319 1.86962 1.81040 -73.58452 406.98184
|
|
1065.0000 -75.59821 -73.82539 1.77282 1.79179 -73.76809 423.69366
|
|
1070.0000 -75.61125 -74.25312 1.35813 1.76393 -74.04306 387.49094
|
|
1075.0000 -75.56418 -73.78215 1.78203 1.76048 -74.07711 383.48056
|
|
1080.0000 -75.53437 -74.00769 1.52668 1.77535 -73.93036 408.17642
|
|
1085.0000 -75.05908 -73.45999 1.59909 1.81819 -73.50760 432.27979
|
|
1090.0000 -75.08965 -73.55200 1.53765 1.83043 -73.38678 430.15776
|
|
1095.0000 -75.65952 -74.00471 1.65481 1.78376 -73.84735 386.10086
|
|
1100.0000 -75.46428 -73.75928 1.70500 1.76823 -74.00067 382.21398
|
|
1105.0000 -75.30065 -73.63309 1.66756 1.81841 -73.50544 443.20265
|
|
1110.0000 -75.26420 -73.54516 1.71904 1.81125 -73.57614 438.25342
|
|
1115.0000 -75.63397 -74.01324 1.62073 1.78516 -73.83352 399.53142
|
|
1120.0000 -75.38664 -73.64557 1.74106 1.76849 -73.99801 379.42785
|
|
1125.0000 -75.20986 -72.96415 2.24571 1.82879 -73.40303 463.92472
|
|
1130.0000 -75.20286 -73.26041 1.94246 1.84230 -73.26963 473.64050
|
|
1135.0000 -75.14273 -73.19148 1.95124 1.88355 -72.86262 517.25996
|
|
1140.0000 -75.17830 -73.69688 1.48142 1.81690 -73.52034 409.74730
|
|
1145.0000 -75.26429 -73.47901 1.78528 1.79938 -73.69323 400.67777
|
|
1150.0000 -75.11745 -73.50435 1.61310 1.77920 -73.89236 406.94296
|
|
1155.0000 -75.28246 -73.81666 1.46580 1.80840 -73.60422 444.97665
|
|
1160.0000 -75.38869 -73.93107 1.45763 1.79329 -73.75337 421.08414
|
|
1165.0000 -75.42298 -73.52331 1.89966 1.79648 -73.72189 414.09651
|
|
1170.0000 -75.28295 -73.19655 2.08640 1.83713 -73.32073 464.67332
|
|
1175.0000 -75.21234 -73.65873 1.55361 1.83672 -73.32474 452.31972
|
|
1180.0000 -75.39529 -73.43279 1.96250 1.81326 -73.55630 442.29309
|
|
1185.0000 -75.24212 -73.40141 1.84071 1.84992 -73.19446 485.36203
|
|
1190.0000 -75.56829 -73.77903 1.78926 1.79560 -73.73057 415.08363
|
|
1195.0000 -75.38363 -73.66681 1.71682 1.78042 -73.88034 400.63788
|
|
1200.0000 -75.49703 -73.68316 1.81387 1.78151 -73.86955 394.08660
|
|
1205.0000 -75.08808 -73.29522 1.79286 1.80842 -73.60399 418.72776
|
|
1210.0000 -75.17385 -73.34704 1.82681 1.83111 -73.38013 459.01361
|
|
1215.0000 -75.35660 -73.47661 1.87999 1.82737 -73.41706 447.48356
|
|
1220.0000 -75.01839 -73.09951 1.91888 1.80334 -73.65418 418.02678
|
|
1225.0000 -74.81839 -73.43352 1.38487 1.85441 -73.15014 474.04434
|
|
1230.0000 -74.98294 -73.05645 1.92648 1.80583 -73.62962 418.38410
|
|
1235.0000 -74.97477 -73.17292 1.80185 1.82723 -73.41840 436.93878
|
|
1240.0000 -75.62349 -73.44342 2.18007 1.80358 -73.65174 410.19956
|
|
1245.0000 -75.73473 -74.12841 1.60632 1.79931 -73.69388 408.20431
|
|
1250.0000 -75.76752 -74.37756 1.38997 1.75116 -74.16904 368.66665
|
|
MELTING PROCESS: loop number 6 T-loop= 447.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 447.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.70975 1.20124 -0.84885
|
|
force_rgl> df(natom) -2.10404 0.84849 -0.73091
|
|
1255.0000 -75.44850 -74.00500 1.44350 1.76088 -74.07319 380.75530
|
|
1260.0000 -75.02437 -73.25358 1.77079 1.78653 -73.82001 404.08239
|
|
1265.0000 -74.89443 -73.44828 1.44615 1.83277 -73.36370 443.77229
|
|
1270.0000 -75.17455 -73.04461 2.12994 1.84397 -73.25318 459.61530
|
|
1275.0000 -75.23508 -73.26046 1.97462 1.83682 -73.32375 446.04434
|
|
1280.0000 -74.48768 -72.58042 1.90726 1.88258 -72.87219 494.32230
|
|
1285.0000 -75.49023 -73.37102 2.11921 1.86622 -73.03359 496.66334
|
|
1290.0000 -75.03053 -73.21797 1.81256 1.80224 -73.66502 437.11202
|
|
1295.0000 -74.97248 -73.03817 1.93430 1.85185 -73.17548 465.84520
|
|
1300.0000 -75.28679 -73.73070 1.55609 1.82657 -73.42490 449.29586
|
|
1305.0000 -75.44326 -73.75883 1.68443 1.78610 -73.82428 403.08590
|
|
1310.0000 -74.61355 -73.09614 1.51741 1.85120 -73.18183 448.37836
|
|
1315.0000 -75.41557 -73.50900 1.90657 1.83260 -73.36541 427.79583
|
|
1320.0000 -75.50658 -73.59414 1.91243 1.81573 -73.53184 414.22693
|
|
1325.0000 -75.25148 -73.43064 1.82084 1.83457 -73.34595 422.37560
|
|
1330.0000 -75.10001 -73.49796 1.60204 1.82576 -73.43287 414.06740
|
|
1335.0000 -75.63759 -73.67015 1.96744 1.77197 -73.96374 388.89971
|
|
1340.0000 -75.63365 -74.01035 1.62331 1.78551 -73.83011 401.87693
|
|
1345.0000 -75.20533 -73.61163 1.59370 1.78823 -73.80324 413.33942
|
|
1350.0000 -75.61390 -73.74527 1.86863 1.78654 -73.81998 404.58042
|
|
1355.0000 -75.02117 -73.57598 1.44518 1.79511 -73.73538 414.05728
|
|
1360.0000 -75.76793 -74.08153 1.68640 1.82081 -73.48173 448.82675
|
|
1365.0000 -75.69498 -74.20145 1.49353 1.79861 -73.70082 433.19296
|
|
1370.0000 -75.04785 -73.09267 1.95518 1.78220 -73.86281 418.69604
|
|
1375.0000 -75.32583 -73.51092 1.81492 1.82966 -73.39439 442.96999
|
|
1380.0000 -75.30901 -73.56803 1.74098 1.79577 -73.72880 408.28844
|
|
1385.0000 -75.23487 -73.60301 1.63186 1.81361 -73.55279 430.76522
|
|
1390.0000 -75.34022 -73.38703 1.95318 1.80963 -73.59210 421.67919
|
|
1395.0000 -75.17347 -73.57790 1.59556 1.80863 -73.60190 438.19235
|
|
1400.0000 -75.50499 -73.69147 1.81352 1.80210 -73.66641 433.19229
|
|
1405.0000 -75.02914 -73.24766 1.78148 1.82011 -73.48867 437.58481
|
|
1410.0000 -75.02472 -73.42811 1.59661 1.86559 -73.03986 463.95542
|
|
1415.0000 -75.31983 -72.83941 2.48042 1.85082 -73.18563 466.21934
|
|
1420.0000 -75.20901 -73.31216 1.89685 1.84838 -73.20968 469.20306
|
|
1425.0000 -75.26970 -73.35914 1.91056 1.85107 -73.18314 473.20688
|
|
1430.0000 -75.54614 -73.74591 1.80023 1.79615 -73.72511 421.37448
|
|
1435.0000 -74.71949 -72.89257 1.82692 1.84907 -73.20284 472.77740
|
|
1440.0000 -74.75144 -73.03172 1.71973 1.83763 -73.31576 444.61480
|
|
1445.0000 -74.99545 -73.11602 1.87943 1.87226 -72.97407 479.82271
|
|
1450.0000 -74.87631 -73.40948 1.46684 1.84194 -73.27325 437.11266
|
|
1455.0000 -75.25839 -73.38810 1.87029 1.85621 -73.13244 461.74309
|
|
1460.0000 -75.28447 -73.42192 1.86255 1.82138 -73.47608 420.46662
|
|
1465.0000 -75.38970 -73.91030 1.47941 1.85357 -73.15844 458.67724
|
|
1470.0000 -75.36076 -73.95604 1.40473 1.78119 -73.87269 367.06954
|
|
1475.0000 -75.36911 -73.92086 1.44824 1.79790 -73.70786 393.14597
|
|
1480.0000 -74.68653 -72.95293 1.73360 1.85562 -73.13824 458.97545
|
|
1485.0000 -74.81446 -73.05746 1.75700 1.85548 -73.13960 479.14909
|
|
1490.0000 -75.34687 -73.40255 1.94432 1.85502 -73.14421 475.67215
|
|
1495.0000 -76.00638 -74.28113 1.72525 1.76831 -73.99988 396.49831
|
|
1500.0000 -75.44695 -73.48650 1.96046 1.78824 -73.80315 417.51316
|
|
MELTING PROCESS: loop number 7 T-loop= 472.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 472.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.27437 1.47045 1.75950
|
|
force_rgl> df(natom) 2.44768 1.61556 -0.22078
|
|
1505.0000 -75.46663 -73.70499 1.76163 1.81312 -73.55766 452.15050
|
|
1510.0000 -75.41979 -73.64219 1.77760 1.77387 -73.94499 400.18839
|
|
1515.0000 -75.55142 -73.88624 1.66518 1.81423 -73.54670 448.58237
|
|
1520.0000 -75.34713 -73.51442 1.83271 1.81466 -73.54241 423.55969
|
|
1525.0000 -74.96416 -73.27868 1.68547 1.81826 -73.50689 424.08037
|
|
1530.0000 -74.58586 -72.95876 1.62710 1.85235 -73.17047 460.96885
|
|
1535.0000 -74.96847 -72.75912 2.20935 1.90509 -72.65003 539.20951
|
|
1540.0000 -75.33349 -73.04388 2.28961 1.85408 -73.15346 476.34324
|
|
1545.0000 -75.50943 -73.66652 1.84290 1.83693 -73.32265 448.77430
|
|
1550.0000 -75.14840 -73.66076 1.48764 1.79372 -73.74913 424.23972
|
|
1555.0000 -74.98686 -73.43522 1.55164 1.83863 -73.30595 467.25984
|
|
1560.0000 -74.67843 -72.43807 2.24035 1.87007 -72.99562 484.89404
|
|
1565.0000 -74.46712 -72.96866 1.49846 1.93170 -72.38744 556.27911
|
|
1570.0000 -75.10552 -72.90515 2.20037 1.88321 -72.86597 512.07363
|
|
1575.0000 -75.49438 -73.57196 1.92241 1.83187 -73.37259 462.03648
|
|
1580.0000 -74.65513 -72.70072 1.95441 1.84780 -73.21545 475.01410
|
|
1585.0000 -74.85167 -72.62599 2.22568 1.88875 -72.81128 516.34102
|
|
1590.0000 -75.11467 -72.99620 2.11848 1.89032 -72.79581 546.60666
|
|
1595.0000 -75.35692 -73.57431 1.78261 1.85981 -73.09694 493.97345
|
|
1600.0000 -75.01045 -72.92757 2.08288 1.84300 -73.26279 466.80060
|
|
1605.0000 -75.25498 -73.73651 1.51846 1.83587 -73.33309 465.20940
|
|
1610.0000 -74.99431 -73.64843 1.34588 1.81922 -73.49746 423.45398
|
|
1615.0000 -75.30256 -73.30336 1.99920 1.81690 -73.52035 414.25648
|
|
1620.0000 -75.01328 -73.12685 1.88643 1.86605 -73.03528 475.40244
|
|
1625.0000 -75.10725 -73.19973 1.90752 1.86375 -73.05803 468.94936
|
|
1630.0000 -75.05143 -73.62298 1.42844 1.83967 -73.29559 446.61478
|
|
1635.0000 -75.45427 -73.64858 1.80568 1.79638 -73.72282 428.02752
|
|
1640.0000 -74.70712 -72.89560 1.81153 1.83659 -73.32604 449.07911
|
|
1645.0000 -74.61358 -72.18776 2.42583 1.89468 -72.75278 493.83938
|
|
1650.0000 -75.23144 -73.27481 1.95663 1.85175 -73.17638 458.26005
|
|
1655.0000 -75.43228 -73.44379 1.98849 1.82648 -73.42577 440.33608
|
|
1660.0000 -74.88869 -73.41113 1.47755 1.84498 -73.24322 447.96682
|
|
1665.0000 -75.32653 -74.09411 1.23242 1.81370 -73.55188 398.63815
|
|
1670.0000 -75.11911 -73.20457 1.91455 1.79337 -73.75251 372.98251
|
|
1675.0000 -75.34690 -73.46811 1.87879 1.85368 -73.15735 458.49288
|
|
1680.0000 -74.83406 -72.92110 1.91296 1.87405 -72.95634 489.59438
|
|
1685.0000 -75.09515 -73.38311 1.71204 1.89376 -72.76184 490.60493
|
|
1690.0000 -75.02760 -73.41810 1.60951 1.83104 -73.38084 438.35840
|
|
1695.0000 -74.99253 -73.17936 1.81316 1.84682 -73.22505 460.05919
|
|
1700.0000 -74.90689 -73.21898 1.68791 1.86492 -73.04647 477.96238
|
|
1705.0000 -74.90945 -72.75512 2.15433 1.87940 -72.90359 498.27151
|
|
1710.0000 -74.24151 -71.67085 2.57066 1.95948 -72.11331 574.02779
|
|
1715.0000 -75.15015 -72.23046 2.91969 1.98524 -71.85908 573.97852
|
|
1720.0000 -74.77828 -72.78169 1.99659 1.92343 -72.46903 529.37151
|
|
1725.0000 -74.99683 -72.94057 2.05626 1.87618 -72.93537 481.01303
|
|
1730.0000 -75.38511 -73.79494 1.59017 1.85541 -73.14032 467.97964
|
|
1735.0000 -75.23814 -73.87887 1.35926 1.81379 -73.55099 419.06776
|
|
1740.0000 -75.03754 -73.13179 1.90575 1.80954 -73.59299 392.86957
|
|
1745.0000 -75.18834 -72.93323 2.25511 1.86880 -73.00820 495.30078
|
|
1750.0000 -75.01746 -72.81836 2.19910 1.89670 -72.73281 512.38340
|
|
MELTING PROCESS: loop number 8 T-loop= 497.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 497.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.28355 -0.73455 3.07401
|
|
force_rgl> df(natom) -1.71909 2.68792 -1.80403
|
|
1755.0000 -74.93807 -73.10715 1.83092 1.89199 -72.77935 514.47361
|
|
1760.0000 -74.63343 -73.00687 1.62655 1.87407 -72.95619 508.62800
|
|
1765.0000 -74.97278 -73.13189 1.84090 1.86661 -73.02976 495.38220
|
|
1770.0000 -75.06794 -73.32216 1.74578 1.85928 -73.10210 482.47410
|
|
1775.0000 -75.21769 -72.93204 2.28565 1.85398 -73.15440 484.71264
|
|
1780.0000 -74.79081 -72.26279 2.52802 1.89902 -72.70998 522.43620
|
|
1785.0000 -74.67653 -73.13702 1.53951 1.87785 -72.91885 518.08041
|
|
1790.0000 -75.37393 -73.53940 1.83453 1.83049 -73.38625 442.82939
|
|
1795.0000 -74.75861 -72.48957 2.26904 1.83900 -73.30227 456.89977
|
|
1800.0000 -74.02365 -72.12626 1.89739 1.93383 -72.36647 528.66658
|
|
1805.0000 -75.24163 -72.81104 2.43059 1.90086 -72.69178 520.82125
|
|
1810.0000 -75.19887 -72.98514 2.21372 1.85595 -73.13500 463.44735
|
|
1815.0000 -75.65698 -73.40795 2.24903 1.84918 -73.20174 454.15293
|
|
1820.0000 -74.87915 -72.69104 2.18811 1.85866 -73.10824 480.90446
|
|
1825.0000 -74.77808 -72.84474 1.93334 1.87607 -72.93643 495.39962
|
|
1830.0000 -75.14172 -73.41360 1.72812 1.81619 -73.52734 414.54051
|
|
1835.0000 -75.51185 -73.84885 1.66300 1.81397 -73.54924 419.54233
|
|
1840.0000 -75.04450 -73.36437 1.68013 1.82706 -73.42004 438.21029
|
|
1845.0000 -75.01159 -72.96512 2.04647 1.82465 -73.44383 442.28179
|
|
1850.0000 -74.72757 -72.92823 1.79934 1.85816 -73.11319 478.58469
|
|
1855.0000 -74.91587 -72.90084 2.01503 1.85510 -73.14334 471.70349
|
|
1860.0000 -75.06425 -73.37699 1.68726 1.85674 -73.12715 472.28685
|
|
1865.0000 -75.55709 -73.66080 1.89629 1.82576 -73.43287 424.64288
|
|
1870.0000 -74.80191 -72.91270 1.88921 1.87700 -72.92723 502.92150
|
|
1875.0000 -75.53720 -73.51721 2.01999 1.88098 -72.88798 529.23398
|
|
1880.0000 -75.36676 -73.19107 2.17569 1.84151 -73.27748 467.13264
|
|
1885.0000 -74.51898 -72.62218 1.89680 1.86235 -73.07182 493.16794
|
|
1890.0000 -75.08331 -72.69124 2.39207 1.93584 -72.34665 538.13768
|
|
1895.0000 -74.41531 -72.30310 2.11220 1.90866 -72.61484 550.56879
|
|
1900.0000 -74.52844 -72.24980 2.27864 1.94583 -72.24804 544.30173
|
|
1905.0000 -74.37674 -72.23675 2.13999 1.94484 -72.25776 535.16055
|
|
1910.0000 -74.54777 -72.59483 1.95295 1.91873 -72.51550 505.75833
|
|
1915.0000 -74.41564 -72.54715 1.86850 1.87628 -72.93433 483.29172
|
|
1920.0000 -74.57329 -72.28029 2.29300 1.90011 -72.69924 514.31030
|
|
1925.0000 -74.66885 -72.59595 2.07290 1.93528 -72.35214 573.56657
|
|
1930.0000 -74.80896 -72.74704 2.06191 1.91749 -72.52766 565.55320
|
|
1935.0000 -74.89185 -73.15786 1.73399 1.88488 -72.84947 489.13568
|
|
1940.0000 -74.92029 -72.77929 2.14101 1.86859 -73.01025 478.94330
|
|
1945.0000 -74.53012 -72.38521 2.14492 1.91299 -72.57205 518.58515
|
|
1950.0000 -74.86588 -72.93237 1.93352 1.91485 -72.55374 542.90863
|
|
1955.0000 -75.25159 -73.30417 1.94743 1.85465 -73.14777 464.59131
|
|
1960.0000 -74.86022 -73.45403 1.40619 1.81769 -73.51258 414.67176
|
|
1965.0000 -74.44757 -72.61673 1.83083 1.85791 -73.11565 468.66409
|
|
1970.0000 -74.10473 -71.90376 2.20098 1.93806 -72.32468 553.38574
|
|
1975.0000 -74.72174 -72.01548 2.70626 1.97058 -72.00378 595.35429
|
|
1980.0000 -73.83941 -71.88137 1.95804 2.00870 -71.62765 621.37059
|
|
1985.0000 -74.86293 -72.65766 2.20527 1.96598 -72.04919 605.05009
|
|
1990.0000 -75.20856 -72.84808 2.36048 1.88098 -72.88793 501.19632
|
|
1995.0000 -74.53783 -72.87227 1.66556 1.86094 -73.08572 471.24394
|
|
2000.0000 -75.05332 -72.83200 2.22132 1.86691 -73.02683 484.24419
|
|
MELTING PROCESS: loop number 9 T-loop= 522.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 522.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.27251 2.19841 -7.03742
|
|
force_rgl> df(natom) 2.24935 -0.44351 1.76874
|
|
2005.0000 -74.68949 -72.90998 1.77951 1.87533 -72.94369 496.60843
|
|
2010.0000 -75.15905 -72.96402 2.19503 1.85941 -73.10081 486.47987
|
|
2015.0000 -74.43655 -72.74080 1.69576 1.87317 -72.96501 491.01597
|
|
2020.0000 -75.11991 -72.97357 2.14633 1.87503 -72.94665 478.31436
|
|
2025.0000 -74.95952 -73.14190 1.81762 1.84603 -73.23291 453.57329
|
|
2030.0000 -74.92284 -73.32827 1.59457 1.85671 -73.12750 465.17707
|
|
2035.0000 -74.79120 -72.81215 1.97904 1.88805 -72.81816 506.42867
|
|
2040.0000 -75.17401 -73.52842 1.64559 1.86367 -73.05877 481.40668
|
|
2045.0000 -74.91910 -72.66251 2.25660 1.88873 -72.81149 511.46257
|
|
2050.0000 -74.99622 -73.20440 1.79183 1.87096 -72.98688 511.26289
|
|
2055.0000 -74.78692 -73.15069 1.63623 1.82340 -73.45623 434.60631
|
|
2060.0000 -74.42235 -72.50546 1.91689 1.86487 -73.04694 452.38781
|
|
2065.0000 -74.63793 -72.51723 2.12070 1.91361 -72.56600 516.54286
|
|
2070.0000 -75.16535 -72.94791 2.21744 1.87045 -72.99186 482.01544
|
|
2075.0000 -74.54039 -72.40716 2.13323 1.93340 -72.37063 532.32613
|
|
2080.0000 -74.46411 -72.00002 2.46409 1.95464 -72.16106 571.29238
|
|
2085.0000 -75.09042 -73.09302 1.99740 1.91117 -72.59000 522.93562
|
|
2090.0000 -75.24174 -73.25791 1.98383 1.84748 -73.21861 454.79788
|
|
2095.0000 -74.40985 -72.44987 1.95998 1.89911 -72.70909 524.38630
|
|
2100.0000 -74.53156 -72.12091 2.41065 1.90899 -72.61156 512.48993
|
|
2105.0000 -74.68046 -72.96171 1.71875 1.91367 -72.56537 539.35013
|
|
2110.0000 -75.13079 -73.19379 1.93700 1.83457 -73.34599 444.00648
|
|
2115.0000 -75.06119 -73.43167 1.62952 1.84790 -73.21438 476.79516
|
|
2120.0000 -75.12251 -73.24249 1.88001 1.85997 -73.09531 476.41452
|
|
2125.0000 -75.17380 -73.23534 1.93846 1.84410 -73.25189 448.60593
|
|
2130.0000 -74.78469 -72.26754 2.51715 1.90177 -72.68278 530.56428
|
|
2135.0000 -74.52460 -72.44464 2.07996 1.93421 -72.36269 565.02006
|
|
2140.0000 -74.88428 -72.73767 2.14662 1.90935 -72.60802 547.98821
|
|
2145.0000 -74.79187 -72.45101 2.34086 1.91503 -72.55198 549.62113
|
|
2150.0000 -74.65021 -72.39487 2.25534 1.93490 -72.35590 564.34478
|
|
2155.0000 -74.27862 -72.05101 2.22761 1.97395 -71.97050 593.63201
|
|
2160.0000 -73.11704 -70.69652 2.42052 2.05029 -71.21719 668.78552
|
|
2165.0000 -74.03286 -71.41837 2.61449 2.12776 -70.45272 759.57733
|
|
2170.0000 -74.39430 -72.42698 1.96732 1.93930 -72.31244 540.20284
|
|
2175.0000 -74.91683 -72.88891 2.02792 1.88320 -72.86611 530.14851
|
|
2180.0000 -74.21033 -72.22236 1.98797 1.93949 -72.31055 563.33160
|
|
2185.0000 -74.76376 -72.91374 1.85003 1.95865 -72.12152 561.46053
|
|
2190.0000 -74.67064 -72.29335 2.37729 1.90672 -72.63398 530.11588
|
|
2195.0000 -74.18827 -72.17947 2.00881 1.93599 -72.34513 588.76604
|
|
2200.0000 -74.69041 -71.84393 2.84648 1.97984 -71.91243 590.31300
|
|
2205.0000 -73.17731 -71.32089 1.85642 2.01202 -71.59482 608.73942
|
|
2210.0000 -74.89893 -72.75434 2.14459 1.98254 -71.88571 581.47126
|
|
2215.0000 -74.81559 -73.13330 1.68229 1.87178 -72.97872 472.68140
|
|
2220.0000 -75.03038 -73.38775 1.64262 1.87560 -72.94103 481.13573
|
|
2225.0000 -74.47600 -72.87964 1.59636 1.83868 -73.30544 450.93540
|
|
2230.0000 -74.41594 -71.87245 2.54350 1.95011 -72.20583 571.46497
|
|
2235.0000 -74.73326 -72.43980 2.29345 1.93290 -72.37562 563.83065
|
|
2240.0000 -74.62390 -72.04413 2.57978 1.95251 -72.18215 583.13249
|
|
2245.0000 -73.85927 -72.15958 1.69968 1.97429 -71.96722 587.29320
|
|
2250.0000 -73.76226 -71.89077 1.87150 1.97990 -71.91177 567.67280
|
|
MELTING PROCESS: loop number 10 T-loop= 547.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 547.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.07105 0.73401 3.86076
|
|
force_rgl> df(natom) 2.89469 2.46025 1.10084
|
|
2255.0000 -74.77264 -72.86902 1.90362 1.93383 -72.36645 544.07373
|
|
2260.0000 -74.95711 -72.77312 2.18399 1.90610 -72.64005 537.48353
|
|
2265.0000 -74.11393 -72.45822 1.65571 1.91238 -72.57808 517.32970
|
|
2270.0000 -74.83104 -72.68170 2.14934 1.89615 -72.73824 486.18867
|
|
2275.0000 -73.43415 -71.70379 1.73036 1.95652 -72.14251 570.10965
|
|
2280.0000 -74.13285 -71.75980 2.37305 2.01534 -71.56206 585.41435
|
|
2285.0000 -74.68116 -71.95737 2.72380 1.97350 -71.97492 558.73693
|
|
2290.0000 -74.55701 -72.37219 2.18482 1.96162 -72.09222 573.46447
|
|
2295.0000 -75.00503 -72.83338 2.17165 1.93613 -72.34370 533.27689
|
|
2300.0000 -74.51046 -72.55695 1.95350 1.91583 -72.54410 502.28021
|
|
2305.0000 -73.98159 -71.99856 1.98303 1.92518 -72.45182 557.23250
|
|
2310.0000 -74.48809 -72.13240 2.35569 1.96045 -72.10377 567.26174
|
|
2315.0000 -75.01697 -72.25270 2.76427 1.95564 -72.15120 594.57016
|
|
2320.0000 -73.77704 -71.87309 1.90396 1.93940 -72.31146 542.00444
|
|
2325.0000 -74.37232 -72.21966 2.15266 1.97699 -71.94050 580.34349
|
|
2330.0000 -75.07648 -72.71611 2.36037 1.92286 -72.47466 534.77773
|
|
2335.0000 -75.13743 -72.28250 2.85492 1.93783 -72.32699 588.09849
|
|
2340.0000 -75.33472 -73.03041 2.30431 1.91279 -72.57412 562.40447
|
|
2345.0000 -74.92865 -73.03823 1.89041 1.89872 -72.71289 538.51234
|
|
2350.0000 -74.61535 -72.33150 2.28386 1.88512 -72.84713 508.15004
|
|
2355.0000 -73.37592 -71.40684 1.96908 2.00632 -71.65106 616.29440
|
|
2360.0000 -74.17190 -71.55291 2.61899 2.04973 -71.22267 630.13807
|
|
2365.0000 -73.98736 -71.48985 2.49752 2.02873 -71.42992 632.74258
|
|
2370.0000 -74.92950 -72.03606 2.89344 1.99854 -71.72786 609.67886
|
|
2375.0000 -74.73998 -72.03808 2.70190 1.95782 -72.12970 588.89445
|
|
2380.0000 -74.01551 -71.89301 2.12251 1.97665 -71.94383 613.28596
|
|
2385.0000 -74.06935 -71.75158 2.31778 1.98811 -71.83076 613.32338
|
|
2390.0000 -74.60488 -72.31899 2.28589 1.95938 -72.11434 594.41902
|
|
2395.0000 -74.70074 -72.39234 2.30840 1.90637 -72.63740 528.21601
|
|
2400.0000 -75.09791 -72.69178 2.40612 1.91852 -72.51753 555.47713
|
|
2405.0000 -75.20654 -72.80036 2.40618 1.88255 -72.87251 506.52858
|
|
2410.0000 -74.48937 -72.22772 2.26165 1.94140 -72.29170 552.23227
|
|
2415.0000 -74.95582 -72.24497 2.71085 1.91883 -72.51451 535.13121
|
|
2420.0000 -75.29375 -73.02282 2.27093 1.92984 -72.40580 552.97596
|
|
2425.0000 -75.25629 -72.81709 2.43920 1.89872 -72.71295 521.93640
|
|
2430.0000 -74.57886 -72.94211 1.63675 1.87814 -72.91599 505.75529
|
|
2435.0000 -74.43299 -72.75962 1.67337 1.88845 -72.81424 509.94573
|
|
2440.0000 -75.31407 -73.03704 2.27703 1.91144 -72.58739 547.89527
|
|
2445.0000 -74.57797 -72.39847 2.17950 1.87837 -72.91378 483.44920
|
|
2450.0000 -74.68937 -72.99556 1.69381 1.93427 -72.36211 558.78249
|
|
2455.0000 -74.80726 -72.52424 2.28302 1.88798 -72.81893 489.26798
|
|
2460.0000 -75.10968 -73.47959 1.63009 1.86965 -72.99980 494.57746
|
|
2465.0000 -74.88021 -72.88070 1.99952 1.85337 -73.16046 473.40959
|
|
2470.0000 -75.07292 -72.99255 2.08037 1.85482 -73.14616 485.58512
|
|
2475.0000 -74.44502 -72.62268 1.82234 1.85810 -73.11374 471.46315
|
|
2480.0000 -74.80763 -72.87777 1.92987 1.89806 -72.71939 492.02082
|
|
2485.0000 -74.37813 -72.17215 2.20598 1.93543 -72.35062 548.90568
|
|
2490.0000 -75.31240 -73.26252 2.04988 1.90576 -72.64349 542.96252
|
|
2495.0000 -74.91554 -72.75862 2.15692 1.90571 -72.64394 550.31311
|
|
2500.0000 -74.38051 -72.31617 2.06434 1.91084 -72.59332 529.23464
|
|
MELTING PROCESS: loop number 11 T-loop= 572.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 572.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.06641 -1.53761 -2.05551
|
|
force_rgl> df(natom) 3.33803 -0.69927 -0.66141
|
|
2505.0000 -73.80466 -71.29668 2.50798 1.98522 -71.85933 602.67571
|
|
2510.0000 -74.43081 -72.11861 2.31220 2.04133 -71.30565 662.94985
|
|
2515.0000 -74.30583 -72.40269 1.90314 1.98374 -71.87388 604.59244
|
|
2520.0000 -74.49704 -71.64496 2.85208 1.93770 -72.32829 572.38095
|
|
2525.0000 -73.34194 -71.21660 2.12533 2.02209 -71.49551 636.89038
|
|
2530.0000 -74.02448 -71.86239 2.16209 2.02299 -71.48660 631.55868
|
|
2535.0000 -74.10639 -72.05936 2.04702 1.99240 -71.78842 587.61227
|
|
2540.0000 -74.37371 -72.62733 1.74638 1.95185 -72.18860 534.40367
|
|
2545.0000 -74.61684 -71.85510 2.76174 1.94971 -72.20971 541.07702
|
|
2550.0000 -74.24680 -72.20229 2.04451 1.97766 -71.93394 581.35761
|
|
2555.0000 -74.87170 -72.35291 2.51880 1.97451 -71.96505 606.84820
|
|
2560.0000 -74.58844 -72.62888 1.95957 1.90746 -72.62664 482.33379
|
|
2565.0000 -74.48804 -72.48897 1.99907 1.92935 -72.41064 526.37824
|
|
2570.0000 -74.19950 -72.29727 1.90224 1.93950 -72.31051 505.43301
|
|
2575.0000 -75.04750 -73.26379 1.78371 1.86766 -73.01947 473.25424
|
|
2580.0000 -74.92256 -72.28750 2.63506 1.91918 -72.51105 524.20288
|
|
2585.0000 -74.41003 -72.42829 1.98174 1.92522 -72.45139 550.19874
|
|
2590.0000 -74.74972 -72.72894 2.02078 1.95101 -72.19686 568.40003
|
|
2595.0000 -75.74989 -73.57657 2.17333 1.89856 -72.71453 522.15090
|
|
2600.0000 -74.80192 -72.65709 2.14483 1.90714 -72.62985 535.28957
|
|
2605.0000 -74.66912 -72.31716 2.35196 1.95033 -72.20362 568.13064
|
|
2610.0000 -74.92197 -72.53545 2.38652 1.91047 -72.59700 538.20517
|
|
2615.0000 -75.34289 -72.81687 2.52603 1.86204 -73.07490 496.54927
|
|
2620.0000 -74.84650 -73.40438 1.44212 1.86979 -72.99841 485.66973
|
|
2625.0000 -74.74890 -72.86337 1.88552 1.86004 -73.09461 477.46840
|
|
2630.0000 -74.99823 -73.06329 1.93494 1.84540 -73.23911 454.92880
|
|
2635.0000 -74.52213 -72.86312 1.65901 1.89293 -72.77006 478.52682
|
|
2640.0000 -74.26111 -71.76883 2.49229 1.92386 -72.46481 498.72118
|
|
2645.0000 -73.85558 -71.75040 2.10518 1.98025 -71.90838 548.13329
|
|
2650.0000 -74.52328 -72.22344 2.29984 1.96503 -72.05852 567.95923
|
|
2655.0000 -74.29656 -72.07460 2.22196 1.95510 -72.15657 568.28406
|
|
2660.0000 -74.03592 -71.49244 2.54348 1.99181 -71.79431 592.87282
|
|
2665.0000 -74.10846 -71.70023 2.40824 2.05193 -71.20096 652.86194
|
|
2670.0000 -74.84494 -71.87738 2.96756 1.95066 -72.20033 590.53404
|
|
2675.0000 -73.66922 -71.73335 1.93587 1.98646 -71.84710 594.49839
|
|
2680.0000 -74.43094 -71.18367 3.24727 2.00231 -71.69067 592.02066
|
|
2685.0000 -74.39796 -71.37890 3.01907 2.04462 -71.27315 686.88575
|
|
2690.0000 -73.29510 -70.77143 2.52366 2.04575 -71.26197 687.19856
|
|
2695.0000 -74.72383 -72.10492 2.61891 2.04280 -71.29107 633.22177
|
|
2700.0000 -74.20806 -72.14482 2.06324 1.91280 -72.57395 526.53839
|
|
2705.0000 -74.63874 -72.61969 2.01905 1.97019 -72.00767 591.35934
|
|
2710.0000 -75.10221 -72.92027 2.18193 1.90110 -72.68939 527.90364
|
|
2715.0000 -74.42063 -72.98478 1.43586 1.85502 -73.14415 453.60322
|
|
2720.0000 -74.50636 -72.46662 2.03974 1.88847 -72.81411 468.80900
|
|
2725.0000 -74.18272 -71.91630 2.26642 1.93426 -72.36221 551.42075
|
|
2730.0000 -74.17211 -72.34182 1.83029 1.98023 -71.90854 595.28998
|
|
2735.0000 -74.06477 -71.78102 2.28375 1.94606 -72.24576 524.01962
|
|
2740.0000 -75.06577 -73.13811 1.92765 1.93289 -72.37575 556.23403
|
|
2745.0000 -75.16980 -73.10477 2.06503 1.87427 -72.95417 492.19578
|
|
2750.0000 -74.52832 -72.02715 2.50117 1.92563 -72.44733 557.86628
|
|
MELTING PROCESS: loop number 12 T-loop= 597.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 597.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.30067 -1.68224 -0.64403
|
|
force_rgl> df(natom) -0.57856 2.81749 1.36992
|
|
2755.0000 -74.56418 -72.58884 1.97534 1.92706 -72.43321 537.30833
|
|
2760.0000 -74.69886 -72.45010 2.24876 1.92501 -72.45351 550.19074
|
|
2765.0000 -74.36201 -71.69338 2.66863 1.98285 -71.88272 600.50236
|
|
2770.0000 -74.86221 -72.78437 2.07784 1.94514 -72.25481 574.89788
|
|
2775.0000 -75.17148 -72.83966 2.33182 1.88221 -72.87585 513.75489
|
|
2780.0000 -74.71702 -72.36756 2.34945 1.94330 -72.27303 567.04985
|
|
2785.0000 -74.40645 -72.46447 1.94198 1.91610 -72.54138 538.43666
|
|
2790.0000 -74.29542 -71.81060 2.48482 1.97441 -71.96595 573.48658
|
|
2795.0000 -73.41412 -71.34140 2.07271 1.97774 -71.93309 554.87346
|
|
2800.0000 -73.17947 -70.44642 2.73305 2.05187 -71.20161 605.43820
|
|
2805.0000 -74.37105 -72.02590 2.34515 2.04667 -71.25292 616.40159
|
|
2810.0000 -74.05147 -72.07817 1.97331 2.00958 -71.61889 590.65283
|
|
2815.0000 -74.72129 -72.01089 2.71041 1.97307 -71.97922 567.41484
|
|
2820.0000 -74.80891 -72.74772 2.06119 1.94047 -72.30096 537.22493
|
|
2825.0000 -74.47251 -72.48408 1.98842 1.90409 -72.65995 532.54681
|
|
2830.0000 -74.20824 -72.25643 1.95181 1.92737 -72.43020 543.82326
|
|
2835.0000 -74.76677 -71.73393 3.03284 1.98360 -71.87530 616.74698
|
|
2840.0000 -74.62852 -71.82783 2.80068 1.98313 -71.87991 600.03962
|
|
2845.0000 -73.96545 -71.77312 2.19232 1.97936 -71.91709 610.98178
|
|
2850.0000 -74.12820 -71.95685 2.17135 2.01229 -71.59214 632.14578
|
|
2855.0000 -74.18972 -71.47311 2.71661 2.07159 -71.00695 675.56938
|
|
2860.0000 -73.52355 -71.23720 2.28635 2.05048 -71.21535 674.87602
|
|
2865.0000 -74.05498 -71.33662 2.71836 2.02998 -71.41765 625.60428
|
|
2870.0000 -74.29795 -71.62674 2.67122 2.00214 -71.69232 594.62673
|
|
2875.0000 -73.98772 -71.69346 2.29425 2.01491 -71.56636 599.13394
|
|
2880.0000 -73.64662 -71.34217 2.30445 2.01654 -71.55021 603.12810
|
|
2885.0000 -74.58968 -72.32398 2.26570 2.00933 -71.62138 604.31204
|
|
2890.0000 -73.45581 -71.22532 2.23049 1.97078 -72.00178 582.26411
|
|
2895.0000 -73.52067 -70.63825 2.88242 2.08733 -70.85167 684.53663
|
|
2900.0000 -74.05593 -71.70035 2.35558 2.05388 -71.18179 661.92710
|
|
2905.0000 -73.91261 -71.98219 1.93042 2.03195 -71.39818 644.31296
|
|
2910.0000 -73.95430 -71.35067 2.60363 2.00883 -71.62632 610.21347
|
|
2915.0000 -73.10808 -70.18906 2.91903 2.08873 -70.83785 658.69463
|
|
2920.0000 -74.47102 -71.64248 2.82855 2.05934 -71.12787 655.98464
|
|
2925.0000 -74.78852 -72.40498 2.38355 1.99086 -71.80361 594.12513
|
|
2930.0000 -73.88743 -71.54682 2.34061 1.96953 -72.01417 587.14189
|
|
2935.0000 -74.66245 -71.75013 2.91232 2.03862 -71.33231 660.31722
|
|
2940.0000 -73.41732 -71.32769 2.08962 2.00365 -71.67741 612.20268
|
|
2945.0000 -73.97626 -71.43241 2.54385 2.01382 -71.57707 568.61693
|
|
2950.0000 -74.21316 -72.14757 2.06559 1.97712 -71.93922 605.17075
|
|
2955.0000 -74.71941 -72.52306 2.19635 1.94555 -72.25079 570.97279
|
|
2960.0000 -74.50703 -72.25601 2.25102 1.93695 -72.33568 563.29033
|
|
2965.0000 -74.44423 -71.64234 2.80189 1.98042 -71.90671 620.05671
|
|
2970.0000 -74.05010 -71.45992 2.59018 2.03175 -71.40012 675.78514
|
|
2975.0000 -74.81797 -72.40474 2.41323 1.99586 -71.75427 610.18665
|
|
2980.0000 -73.90336 -71.46742 2.43594 1.97787 -71.93180 578.84627
|
|
2985.0000 -74.53489 -71.61658 2.91831 2.05523 -71.16846 662.29692
|
|
2990.0000 -74.71865 -72.51195 2.20671 1.94617 -72.24469 546.50685
|
|
2995.0000 -74.22637 -71.83617 2.39020 1.96575 -72.05143 610.37629
|
|
3000.0000 -74.44277 -72.53829 1.90448 1.95396 -72.16777 564.62983
|
|
MELTING PROCESS: loop number 13 T-loop= 622.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 622.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.53332 -1.66023 0.01476
|
|
force_rgl> df(natom) -2.80009 -2.48700 -1.40732
|
|
3005.0000 -74.28497 -71.99896 2.28601 1.97360 -71.97401 585.89319
|
|
3010.0000 -74.28023 -72.17146 2.10877 1.96186 -72.08985 565.70759
|
|
3015.0000 -73.99329 -71.50573 2.48755 1.98939 -71.81819 613.38966
|
|
3020.0000 -73.76040 -70.94418 2.81622 2.02665 -71.45044 622.35502
|
|
3025.0000 -73.74804 -70.66926 3.07878 2.06666 -71.05565 685.42817
|
|
3030.0000 -73.23328 -70.74399 2.48929 2.09023 -70.82304 711.58227
|
|
3035.0000 -73.47573 -71.02406 2.45167 2.08056 -70.91851 653.81368
|
|
3040.0000 -73.03486 -70.56116 2.47370 2.10276 -70.69938 690.29695
|
|
3045.0000 -73.76450 -71.55999 2.20451 2.07202 -71.00277 682.41593
|
|
3050.0000 -74.25162 -72.05531 2.19630 1.97925 -71.91823 546.67885
|
|
3055.0000 -74.44531 -72.24565 2.19966 1.98291 -71.88207 570.64139
|
|
3060.0000 -74.46333 -72.14649 2.31684 1.92513 -72.45230 553.18428
|
|
3065.0000 -74.24067 -72.25792 1.98274 1.93221 -72.38239 563.21778
|
|
3070.0000 -74.40980 -72.24521 2.16459 1.94592 -72.24713 551.03426
|
|
3075.0000 -74.22835 -72.02994 2.19841 2.01465 -71.56892 632.41284
|
|
3080.0000 -73.61244 -71.09836 2.51408 1.99387 -71.77399 592.28456
|
|
3085.0000 -73.73905 -71.53762 2.20143 2.07055 -71.01729 691.99089
|
|
3090.0000 -73.64367 -71.54580 2.09788 2.01861 -71.52980 614.06214
|
|
3095.0000 -73.91184 -71.74398 2.16786 1.97804 -71.93015 551.17554
|
|
3100.0000 -74.12631 -71.86244 2.26387 2.00101 -71.70344 597.88860
|
|
3105.0000 -73.96053 -71.26437 2.69616 2.00478 -71.66625 608.31287
|
|
3110.0000 -73.41257 -70.26653 3.14603 2.10841 -70.64361 666.32792
|
|
3115.0000 -72.57835 -70.93053 1.64783 2.11122 -70.61594 677.43070
|
|
3120.0000 -73.53423 -71.56577 1.96846 2.06067 -71.11472 627.58236
|
|
3125.0000 -73.98687 -70.95047 3.03640 2.05741 -71.14696 688.85839
|
|
3130.0000 -73.76948 -71.46314 2.30634 2.04996 -71.22043 654.95456
|
|
3135.0000 -73.38873 -70.52402 2.86471 2.05736 -71.14745 634.82327
|
|
3140.0000 -73.39610 -71.19099 2.20511 2.08900 -70.83518 676.87504
|
|
3145.0000 -73.90257 -71.66101 2.24156 2.02579 -71.45895 588.36800
|
|
3150.0000 -73.67364 -71.09142 2.58222 2.03635 -71.35473 619.02925
|
|
3155.0000 -73.91018 -70.65852 3.25166 2.07978 -70.92612 658.42661
|
|
3160.0000 -73.39201 -70.76599 2.62602 2.11822 -70.54686 697.89618
|
|
3165.0000 -74.12315 -71.60963 2.51352 2.05413 -71.17933 651.59124
|
|
3170.0000 -73.81311 -71.62510 2.18801 1.96960 -72.01343 598.34373
|
|
3175.0000 -74.16417 -71.66246 2.50171 2.00446 -71.66949 618.88974
|
|
3180.0000 -73.96932 -71.86589 2.10343 1.99310 -71.78157 573.82135
|
|
3185.0000 -74.73302 -70.92737 3.80564 2.02101 -71.50614 616.29554
|
|
3190.0000 -74.32169 -71.58741 2.73428 2.01729 -71.54287 619.08799
|
|
3195.0000 -73.60389 -71.75227 1.85162 1.96906 -72.01878 581.31552
|
|
3200.0000 -73.52088 -71.72089 1.79999 2.00216 -71.69211 593.14430
|
|
3205.0000 -73.07950 -70.66489 2.41460 2.03731 -71.34524 652.66393
|
|
3210.0000 -73.76219 -71.48213 2.28006 2.08930 -70.83218 634.47480
|
|
3215.0000 -73.55813 -71.00460 2.55353 2.02740 -71.44304 571.81079
|
|
3220.0000 -74.71857 -71.81099 2.90758 2.03874 -71.33113 641.85811
|
|
3225.0000 -73.61355 -71.60920 2.00435 2.01295 -71.58566 633.77250
|
|
3230.0000 -73.47823 -70.93483 2.54340 2.05690 -71.15193 665.33389
|
|
3235.0000 -74.07634 -71.55238 2.52397 2.03071 -71.41038 617.90725
|
|
3240.0000 -73.98301 -71.32790 2.65510 2.03520 -71.36605 625.13741
|
|
3245.0000 -74.18910 -71.85518 2.33392 2.01100 -71.60488 617.92962
|
|
3250.0000 -72.72101 -69.75331 2.96769 2.10538 -70.67355 717.67750
|
|
MELTING PROCESS: loop number 14 T-loop= 647.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 647.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.27343 0.00626 -0.25555
|
|
force_rgl> df(natom) 7.62212 -2.10306 -3.17157
|
|
3255.0000 -74.85465 -72.03290 2.82175 2.05736 -71.14737 635.06798
|
|
3260.0000 -74.18381 -71.93363 2.25018 1.96128 -72.09553 567.35324
|
|
3265.0000 -74.44739 -71.64086 2.80653 1.99583 -71.75456 652.83300
|
|
3270.0000 -74.33008 -71.46988 2.86020 1.99782 -71.73498 650.70196
|
|
3275.0000 -72.98419 -70.69641 2.28778 2.07544 -70.96903 657.52504
|
|
3280.0000 -73.30198 -70.94536 2.35661 2.15500 -70.18385 735.80696
|
|
3285.0000 -74.35121 -70.72151 3.62970 2.02471 -71.46958 625.13166
|
|
3290.0000 -73.55622 -71.02523 2.53099 2.10460 -70.68126 758.13856
|
|
3295.0000 -74.35887 -71.33097 3.02790 2.04897 -71.23023 674.94834
|
|
3300.0000 -73.80960 -71.20374 2.60586 2.03149 -71.40273 648.29065
|
|
3305.0000 -73.36666 -70.84115 2.52551 2.07531 -70.97023 663.04668
|
|
3310.0000 -73.81758 -71.21306 2.60452 2.04371 -71.28211 634.15181
|
|
3315.0000 -73.82640 -71.37155 2.45485 2.05062 -71.21388 636.21909
|
|
3320.0000 -74.01928 -71.66922 2.35006 2.00805 -71.63402 559.56953
|
|
3325.0000 -73.63113 -71.40757 2.22356 2.05097 -71.21047 638.41030
|
|
3330.0000 -73.84550 -70.56454 3.28096 2.09869 -70.73959 701.35110
|
|
3335.0000 -73.54057 -71.36562 2.17495 2.08766 -70.84837 690.14170
|
|
3340.0000 -73.49190 -71.12637 2.36553 2.06186 -71.10296 648.55122
|
|
3345.0000 -73.29829 -71.43763 1.86065 2.04656 -71.25397 605.27900
|
|
3350.0000 -74.50496 -71.70504 2.79992 2.01821 -71.53374 601.48005
|
|
3355.0000 -73.42189 -70.73704 2.68486 2.01352 -71.57999 607.72677
|
|
3360.0000 -74.04955 -71.19012 2.85942 2.10729 -70.65472 705.92751
|
|
3365.0000 -73.26908 -71.38693 1.88216 2.04375 -71.28168 672.93979
|
|
3370.0000 -73.21903 -70.88909 2.32994 2.02270 -71.48944 611.19313
|
|
3375.0000 -74.45401 -71.88541 2.56860 2.05956 -71.12571 656.51605
|
|
3380.0000 -73.84363 -71.74493 2.09871 1.97236 -71.98618 581.36513
|
|
3385.0000 -74.16417 -71.68693 2.47723 2.02832 -71.43399 643.42265
|
|
3390.0000 -73.72784 -71.67551 2.05233 2.02461 -71.47060 631.05482
|
|
3395.0000 -73.68023 -70.37636 3.30387 2.05821 -71.13907 643.68746
|
|
3400.0000 -73.63315 -70.52197 3.11118 2.07517 -70.97170 667.61893
|
|
3405.0000 -73.77037 -70.98626 2.78411 2.09110 -70.81443 702.22687
|
|
3410.0000 -73.41432 -70.81945 2.59487 2.05142 -71.20600 690.10138
|
|
3415.0000 -74.00938 -70.33064 3.67874 2.08411 -70.88348 716.41749
|
|
3420.0000 -74.00455 -70.77719 3.22736 2.12648 -70.46529 708.66609
|
|
3425.0000 -73.70987 -70.49302 3.21685 2.09195 -70.80611 665.61327
|
|
3430.0000 -73.87775 -71.67293 2.20482 2.04608 -71.25874 615.98607
|
|
3435.0000 -74.14044 -71.30674 2.83369 2.01346 -71.58065 613.52123
|
|
3440.0000 -73.17964 -71.36203 1.81761 2.02009 -71.51518 610.92470
|
|
3445.0000 -73.46471 -71.09412 2.37059 2.04602 -71.25929 633.65942
|
|
3450.0000 -74.10464 -71.83262 2.27202 2.04755 -71.24425 601.96783
|
|
3455.0000 -73.73849 -71.78253 1.95596 2.03677 -71.35059 653.13105
|
|
3460.0000 -74.37874 -71.83191 2.54683 2.00820 -71.63254 586.19846
|
|
3465.0000 -73.65020 -71.14051 2.50970 2.02929 -71.42440 628.90978
|
|
3470.0000 -74.60028 -71.94627 2.65401 2.01649 -71.55069 614.54161
|
|
3475.0000 -73.91777 -71.86326 2.05451 1.99259 -71.78654 615.22033
|
|
3480.0000 -74.15294 -71.35230 2.80064 2.01826 -71.53327 624.09660
|
|
3485.0000 -73.44370 -71.45751 1.98619 2.06386 -71.08323 646.41813
|
|
3490.0000 -74.42590 -71.58184 2.84406 2.04384 -71.28088 669.38327
|
|
3495.0000 -74.26324 -72.00746 2.25579 1.99698 -71.74321 631.89174
|
|
3500.0000 -74.52732 -72.12514 2.40218 1.92948 -72.40939 541.30720
|
|
MELTING PROCESS: loop number 15 T-loop= 672.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 672.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.37633 0.00503 -2.14146
|
|
force_rgl> df(natom) -0.95286 -0.54251 -1.03494
|
|
3505.0000 -74.71929 -72.42432 2.29497 1.95560 -72.15156 555.95883
|
|
3510.0000 -73.16698 -70.84434 2.32263 1.99643 -71.74865 594.61394
|
|
3515.0000 -73.45690 -71.00589 2.45101 2.04771 -71.24262 647.70812
|
|
3520.0000 -74.33033 -71.51966 2.81067 2.03981 -71.32064 657.66608
|
|
3525.0000 -73.88307 -71.48477 2.39829 2.02022 -71.51388 631.01045
|
|
3530.0000 -73.92463 -71.85669 2.06794 1.99260 -71.78648 579.11283
|
|
3535.0000 -74.76555 -71.78856 2.97699 1.96117 -72.09662 599.86735
|
|
3540.0000 -73.28885 -70.83375 2.45509 2.05134 -71.20683 672.15266
|
|
3545.0000 -73.71933 -71.52096 2.19837 2.05597 -71.16112 660.92269
|
|
3550.0000 -74.26833 -71.70542 2.56291 2.04626 -71.25699 673.64033
|
|
3555.0000 -74.16560 -71.48712 2.67848 1.98207 -71.89043 609.17304
|
|
3560.0000 -73.99582 -71.56624 2.42958 1.99454 -71.76731 580.67080
|
|
3565.0000 -73.15941 -70.66683 2.49258 2.07194 -71.00348 662.69832
|
|
3570.0000 -74.23715 -72.08320 2.15395 2.01723 -71.54339 620.84126
|
|
3575.0000 -74.03955 -71.74812 2.29143 2.00093 -71.70424 608.08984
|
|
3580.0000 -74.45238 -71.73819 2.71419 1.98527 -71.85880 606.96750
|
|
3585.0000 -74.22834 -71.97245 2.25589 2.04353 -71.28386 658.67828
|
|
3590.0000 -74.39781 -72.13346 2.26435 2.03272 -71.39059 637.60028
|
|
3595.0000 -74.68384 -71.86938 2.81446 1.94774 -72.22921 553.00513
|
|
3600.0000 -74.73522 -71.78190 2.95333 1.99482 -71.76455 607.79814
|
|
3605.0000 -73.67717 -71.31363 2.36354 2.02720 -71.44503 650.75955
|
|
3610.0000 -73.37930 -71.40088 1.97842 2.06555 -71.06664 689.52769
|
|
3615.0000 -74.31273 -70.96820 3.34453 2.02525 -71.46429 636.68081
|
|
3620.0000 -73.71715 -70.92835 2.78880 2.06719 -71.05038 696.58749
|
|
3625.0000 -73.78558 -70.62021 3.16538 2.09505 -70.77544 665.06664
|
|
3630.0000 -73.24369 -70.89099 2.35270 2.12656 -70.46450 661.08702
|
|
3635.0000 -73.53507 -71.13660 2.39847 2.11791 -70.54984 701.13359
|
|
3640.0000 -72.79844 -70.44507 2.35337 2.08977 -70.82760 671.20153
|
|
3645.0000 -73.39262 -71.40571 1.98691 2.07575 -70.96594 679.60181
|
|
3650.0000 -73.41608 -70.76176 2.65432 2.02946 -71.42278 599.03525
|
|
3655.0000 -73.41907 -70.56307 2.85600 2.08396 -70.88495 678.29140
|
|
3660.0000 -73.87439 -70.42764 3.44674 2.13776 -70.35404 745.58387
|
|
3665.0000 -73.92266 -71.26461 2.65805 2.10736 -70.65397 707.95979
|
|
3670.0000 -73.54190 -70.96953 2.57237 2.11861 -70.54299 691.69576
|
|
3675.0000 -72.94646 -70.26540 2.68106 2.08313 -70.89312 650.92635
|
|
3680.0000 -72.78521 -70.29399 2.49122 2.13116 -70.41911 707.19294
|
|
3685.0000 -73.32602 -70.65970 2.66631 2.13345 -70.39658 722.85977
|
|
3690.0000 -73.66663 -70.66819 2.99844 2.13857 -70.34597 725.04683
|
|
3695.0000 -72.39598 -70.17907 2.21691 2.11637 -70.56506 687.82167
|
|
3700.0000 -73.99564 -71.46809 2.52755 2.04237 -71.29530 625.68362
|
|
3705.0000 -74.14892 -71.00546 3.14345 2.02939 -71.42345 653.06495
|
|
3710.0000 -72.87963 -70.33402 2.54561 2.11203 -70.60792 689.95622
|
|
3715.0000 -72.52481 -69.39235 3.13245 2.23280 -69.41609 794.70861
|
|
3720.0000 -73.76467 -71.42020 2.34446 2.09666 -70.75963 672.02205
|
|
3725.0000 -73.88658 -71.22800 2.65858 2.04905 -71.22944 633.83665
|
|
3730.0000 -73.72038 -71.00110 2.71928 2.05779 -71.14315 659.40357
|
|
3735.0000 -73.01458 -70.21477 2.79980 2.09829 -70.74349 721.60471
|
|
3740.0000 -73.66766 -70.88553 2.78213 2.12423 -70.48749 717.36317
|
|
3745.0000 -73.93685 -70.83282 3.10403 2.14647 -70.26802 709.21386
|
|
3750.0000 -73.45993 -70.81012 2.64981 2.10381 -70.68905 727.66761
|
|
MELTING PROCESS: loop number 16 T-loop= 697.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 697.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.08559 -2.37504 -0.05280
|
|
force_rgl> df(natom) -1.61458 1.27215 -2.97590
|
|
3755.0000 -72.83935 -69.99236 2.84698 2.15618 -70.17226 741.12158
|
|
3760.0000 -73.78158 -70.99358 2.78801 2.12867 -70.44371 705.63675
|
|
3765.0000 -73.07796 -70.42146 2.65649 2.13218 -70.40904 729.62232
|
|
3770.0000 -73.48311 -70.62994 2.85317 2.16303 -70.10466 756.42862
|
|
3775.0000 -73.78858 -71.24585 2.54273 2.09589 -70.76721 686.14640
|
|
3780.0000 -73.04669 -69.79245 3.25424 2.10105 -70.71626 726.21515
|
|
3785.0000 -73.47344 -70.00587 3.46757 2.21298 -69.61167 818.48317
|
|
3790.0000 -72.65030 -69.72045 2.92984 2.24292 -69.31622 813.76791
|
|
3795.0000 -72.60086 -69.37520 3.22567 2.22143 -69.52832 827.57060
|
|
3800.0000 -73.23651 -70.07711 3.15941 2.16641 -70.07129 803.84233
|
|
3805.0000 -73.57711 -70.92600 2.65111 2.10808 -70.64692 709.41225
|
|
3810.0000 -72.55475 -70.16211 2.39264 2.12023 -70.52699 726.68546
|
|
3815.0000 -72.36791 -69.74760 2.62031 2.15150 -70.21844 722.33501
|
|
3820.0000 -71.97833 -69.31644 2.66189 2.22975 -69.44624 800.02239
|
|
3825.0000 -73.50571 -69.63587 3.86984 2.24512 -69.29451 807.01582
|
|
3830.0000 -73.38707 -70.30800 3.07907 2.19116 -69.82704 771.49217
|
|
3835.0000 -73.41151 -71.02597 2.38554 2.16178 -70.11696 772.59656
|
|
3840.0000 -73.69620 -71.05756 2.63864 2.10930 -70.63481 726.57984
|
|
3845.0000 -72.59405 -70.08907 2.50498 2.14527 -70.27993 734.20825
|
|
3850.0000 -73.40338 -70.50211 2.90127 2.11142 -70.61397 645.01130
|
|
3855.0000 -72.87601 -70.22171 2.65430 2.13721 -70.35946 714.62539
|
|
3860.0000 -73.31356 -70.04974 3.26382 2.13793 -70.35233 707.29949
|
|
3865.0000 -72.91488 -70.48027 2.43461 2.12898 -70.44067 732.20701
|
|
3870.0000 -74.70638 -72.18045 2.52593 2.05362 -71.18435 650.26165
|
|
3875.0000 -73.79972 -70.86229 2.93743 2.06773 -71.04504 675.01855
|
|
3880.0000 -73.30014 -70.79422 2.50592 2.09043 -70.82106 676.69571
|
|
3885.0000 -73.08438 -70.24999 2.83438 2.07784 -70.94535 662.88713
|
|
3890.0000 -72.87606 -70.33334 2.54272 2.17639 -69.97277 716.90260
|
|
3895.0000 -72.53559 -69.74163 2.79396 2.14857 -70.24734 759.02704
|
|
3900.0000 -73.02171 -69.60836 3.41335 2.19083 -69.83028 754.09754
|
|
3905.0000 -72.95932 -69.73706 3.22226 2.15951 -70.13938 722.40773
|
|
3910.0000 -72.27557 -69.22678 3.04879 2.23433 -69.40105 808.46486
|
|
3915.0000 -73.70418 -71.02205 2.68212 2.16898 -70.04594 744.76433
|
|
3920.0000 -73.83242 -71.45836 2.37406 2.06605 -71.06162 673.71358
|
|
3925.0000 -73.91459 -71.01046 2.90413 2.01486 -71.56680 617.51291
|
|
3930.0000 -73.62161 -69.96334 3.65828 2.13748 -70.35675 709.04618
|
|
3935.0000 -72.89234 -70.64917 2.24317 2.11557 -70.57298 692.97744
|
|
3940.0000 -73.54186 -70.26574 3.27612 2.11703 -70.55858 697.75407
|
|
3945.0000 -73.45560 -70.22658 3.22901 2.14281 -70.30419 739.55509
|
|
3950.0000 -73.14990 -70.60810 2.54180 2.15683 -70.16581 751.89318
|
|
3955.0000 -73.47657 -70.12557 3.35100 2.08398 -70.88475 659.14868
|
|
3960.0000 -73.41080 -70.29465 3.11614 2.17829 -69.95401 787.75258
|
|
3965.0000 -74.66245 -71.79557 2.86688 2.06352 -71.08664 669.15429
|
|
3970.0000 -74.74616 -72.78296 1.96321 1.95058 -72.20112 600.08079
|
|
3975.0000 -73.90988 -71.12374 2.78614 1.98354 -71.87584 604.86122
|
|
3980.0000 -73.57221 -69.78768 3.78453 2.10501 -70.67724 717.88309
|
|
3985.0000 -72.88641 -69.96493 2.92149 2.21933 -69.54907 786.51137
|
|
3990.0000 -72.87321 -69.78201 3.09120 2.21334 -69.60815 764.30535
|
|
3995.0000 -72.94128 -69.83777 3.10351 2.17473 -69.98918 763.46555
|
|
4000.0000 -73.15874 -70.18112 2.97762 2.15509 -70.18298 709.63838
|
|
MELTING PROCESS: loop number 17 T-loop= 722.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 722.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.53286 -2.22149 -0.15665
|
|
force_rgl> df(natom) -1.94437 -0.04394 1.78134
|
|
4005.0000 -73.29093 -69.42199 3.86894 2.15719 -70.16224 753.13619
|
|
4010.0000 -72.58096 -69.47736 3.10360 2.21736 -69.56850 764.07493
|
|
4015.0000 -72.18438 -68.70647 3.47791 2.25684 -69.17889 803.64119
|
|
4020.0000 -72.72858 -69.64059 3.08799 2.26012 -69.14650 866.08810
|
|
4025.0000 -72.41511 -69.35012 3.06499 2.25741 -69.17322 817.43633
|
|
4030.0000 -72.49831 -69.94580 2.55251 2.20386 -69.70167 788.04697
|
|
4035.0000 -73.55735 -69.75638 3.80097 2.18465 -69.89132 781.37439
|
|
4040.0000 -74.38570 -70.75939 3.62631 2.11174 -70.61079 697.40730
|
|
4045.0000 -73.41907 -70.82843 2.59064 2.08273 -70.89706 706.38372
|
|
4050.0000 -74.35934 -70.86094 3.49840 2.07468 -70.97645 677.96529
|
|
4055.0000 -73.55114 -70.80479 2.74635 2.09112 -70.81422 682.89845
|
|
4060.0000 -72.67271 -69.95324 2.71947 2.08165 -70.90775 680.85598
|
|
4065.0000 -74.08090 -71.51817 2.56273 2.11734 -70.55547 723.47468
|
|
4070.0000 -74.49106 -72.13946 2.35160 2.00685 -71.64588 625.51003
|
|
4075.0000 -74.49082 -71.37504 3.11578 1.99731 -71.73999 637.60219
|
|
4080.0000 -73.46273 -70.73626 2.72647 2.05610 -71.15981 623.46061
|
|
4085.0000 -72.99359 -70.53824 2.45534 2.14146 -70.31746 698.36611
|
|
4090.0000 -74.45300 -71.34668 3.10631 2.10818 -70.64595 727.53196
|
|
4095.0000 -73.60255 -70.50673 3.09582 2.08033 -70.92073 686.29535
|
|
4100.0000 -73.64115 -70.52576 3.11539 2.13777 -70.35390 764.01159
|
|
4105.0000 -72.92209 -69.67024 3.25184 2.18443 -69.89342 746.35729
|
|
4110.0000 -72.30509 -70.27133 2.03375 2.13979 -70.33397 655.40207
|
|
4115.0000 -73.06786 -70.55899 2.50888 2.06991 -71.02353 657.24497
|
|
4120.0000 -73.34361 -70.15443 3.18919 2.07261 -70.99688 666.02262
|
|
4125.0000 -73.62062 -71.08768 2.53295 2.06145 -71.10705 693.43888
|
|
4130.0000 -74.32237 -71.83497 2.48740 1.99325 -71.78004 653.64603
|
|
4135.0000 -74.03858 -71.65080 2.38777 2.03999 -71.31885 671.86452
|
|
4140.0000 -73.25584 -70.36776 2.88808 2.11612 -70.56756 717.67528
|
|
4145.0000 -73.31799 -70.63987 2.67812 2.14956 -70.23759 781.00926
|
|
4150.0000 -73.40353 -70.75254 2.65099 2.07073 -71.01546 691.94859
|
|
4155.0000 -73.66217 -70.39726 3.26491 2.14984 -70.23475 771.37134
|
|
4160.0000 -72.68163 -69.08121 3.60042 2.18036 -69.93359 769.60488
|
|
4165.0000 -72.17924 -69.09455 3.08468 2.26939 -69.05504 849.35353
|
|
4170.0000 -71.93290 -69.36065 2.57225 2.22261 -69.51673 750.68977
|
|
4175.0000 -72.18676 -68.69519 3.49157 2.28175 -68.93302 843.58636
|
|
4180.0000 -72.49091 -69.16017 3.33073 2.23830 -69.36183 848.91114
|
|
4185.0000 -73.16048 -68.92766 4.23282 2.25763 -69.17108 836.94835
|
|
4190.0000 -71.47002 -68.27558 3.19444 2.28202 -68.93038 854.45414
|
|
4195.0000 -73.24662 -69.27167 3.97496 2.30469 -68.70672 883.49639
|
|
4200.0000 -73.67417 -70.53493 3.13924 2.12713 -70.45890 712.24294
|
|
4205.0000 -74.24470 -70.75555 3.48915 2.12537 -70.47624 754.80244
|
|
4210.0000 -73.59364 -70.34889 3.24474 2.15062 -70.22711 741.64291
|
|
4215.0000 -73.80665 -71.50727 2.29938 2.02083 -71.50792 624.52708
|
|
4220.0000 -74.10941 -71.46968 2.63972 2.03230 -71.39473 638.90114
|
|
4225.0000 -73.11750 -70.50456 2.61294 2.09337 -70.79201 696.83406
|
|
4230.0000 -73.65701 -70.37053 3.28648 2.16203 -70.11445 764.72242
|
|
4235.0000 -73.72224 -71.26061 2.46163 2.07727 -70.95097 653.63153
|
|
4240.0000 -73.76886 -70.62050 3.14835 2.00733 -71.64115 614.50377
|
|
4245.0000 -73.07781 -70.77367 2.30414 2.11570 -70.57171 705.98878
|
|
4250.0000 -72.44890 -69.83254 2.61635 2.13672 -70.36427 718.34092
|
|
MELTING PROCESS: loop number 18 T-loop= 747.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 747.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.92142 -0.56820 0.63485
|
|
force_rgl> df(natom) -0.62071 0.58908 1.81067
|
|
4255.0000 -72.71782 -69.57965 3.13816 2.26148 -69.13311 774.24561
|
|
4260.0000 -73.30978 -70.96917 2.34060 2.15284 -70.20523 719.06553
|
|
4265.0000 -73.19666 -70.31583 2.88083 2.06143 -71.10729 668.24068
|
|
4270.0000 -73.34793 -70.07901 3.26892 2.18226 -69.91483 770.36132
|
|
4275.0000 -72.92491 -69.95680 2.96811 2.23699 -69.37474 776.17836
|
|
4280.0000 -73.61530 -70.96603 2.64927 2.15763 -70.15797 716.12945
|
|
4285.0000 -73.28863 -71.00586 2.28277 2.09163 -70.80926 695.76269
|
|
4290.0000 -72.76113 -70.42702 2.33411 2.08750 -70.84998 700.18833
|
|
4295.0000 -74.06112 -70.91564 3.14548 2.07327 -70.99044 700.88004
|
|
4300.0000 -72.52135 -69.81444 2.70691 2.19555 -69.78375 776.91805
|
|
4305.0000 -74.04235 -70.60734 3.43501 2.17528 -69.98376 767.46728
|
|
4310.0000 -73.42665 -70.56483 2.86182 2.13609 -70.37050 714.62601
|
|
4315.0000 -73.11178 -70.87094 2.24084 2.11054 -70.62259 679.11128
|
|
4320.0000 -73.35226 -70.32450 3.02776 2.06296 -71.09215 629.56988
|
|
4325.0000 -72.74352 -69.99928 2.74423 2.21101 -69.63119 778.09741
|
|
4330.0000 -73.20540 -69.89289 3.31250 2.16319 -70.10308 710.65085
|
|
4335.0000 -73.08993 -70.11726 2.97267 2.18105 -69.92677 797.57447
|
|
4340.0000 -72.59443 -70.26425 2.33017 2.15292 -70.20437 721.55100
|
|
4345.0000 -73.70745 -70.89833 2.80912 2.07741 -70.94956 633.24873
|
|
4350.0000 -73.80948 -70.74177 3.06772 2.05802 -71.14089 642.05952
|
|
4355.0000 -73.08483 -69.93239 3.15244 2.12226 -70.50696 712.58230
|
|
4360.0000 -73.53133 -69.86879 3.66254 2.15855 -70.14880 785.28856
|
|
4365.0000 -73.11752 -69.57330 3.54421 2.18622 -69.87576 791.06594
|
|
4370.0000 -71.89125 -68.47372 3.41753 2.23329 -69.41124 847.88165
|
|
4375.0000 -73.34725 -69.25701 4.09024 2.26787 -69.07006 827.35252
|
|
4380.0000 -72.53343 -69.81418 2.71925 2.21597 -69.58219 787.30134
|
|
4385.0000 -72.57522 -69.21710 3.35812 2.26342 -69.11392 875.92626
|
|
4390.0000 -74.08876 -71.01445 3.07431 2.17990 -69.93820 747.83148
|
|
4395.0000 -72.84010 -70.43615 2.40395 2.11875 -70.54158 714.56858
|
|
4400.0000 -73.95252 -70.15979 3.79272 2.12275 -70.50215 714.30790
|
|
4405.0000 -73.21750 -70.23623 2.98127 2.12623 -70.46779 734.18249
|
|
4410.0000 -72.92464 -69.85361 3.07102 2.17863 -69.95067 798.35859
|
|
4415.0000 -73.56849 -70.46475 3.10374 2.15581 -70.17588 731.57510
|
|
4420.0000 -74.06886 -71.29177 2.77709 2.09968 -70.72975 685.93201
|
|
4425.0000 -73.61029 -71.23322 2.37707 2.04523 -71.26712 655.34748
|
|
4430.0000 -73.57977 -69.27225 4.30752 2.12732 -70.45707 755.11826
|
|
4435.0000 -72.82661 -69.62163 3.20499 2.19278 -69.81105 807.40768
|
|
4440.0000 -73.39147 -70.01629 3.37518 2.17120 -70.02400 794.03301
|
|
4445.0000 -72.68214 -70.26812 2.41403 2.18373 -69.90039 771.77251
|
|
4450.0000 -72.75026 -69.97543 2.77483 2.16305 -70.10444 753.30681
|
|
4455.0000 -72.42478 -69.91363 2.51115 2.16452 -70.08990 741.62817
|
|
4460.0000 -73.36806 -70.35988 3.00818 2.19102 -69.82846 803.88067
|
|
4465.0000 -73.42945 -70.27652 3.15294 2.09845 -70.74195 691.15538
|
|
4470.0000 -73.07393 -69.53790 3.53602 2.16659 -70.06948 746.41485
|
|
4475.0000 -73.09517 -70.47361 2.62156 2.13905 -70.34128 730.28707
|
|
4480.0000 -73.21957 -70.26365 2.95592 2.10735 -70.65414 681.87631
|
|
4485.0000 -73.48059 -70.08783 3.39275 2.14855 -70.24756 743.52919
|
|
4490.0000 -72.74039 -69.99064 2.74975 2.21004 -69.64073 821.47302
|
|
4495.0000 -73.21923 -70.58851 2.63072 2.16689 -70.06658 741.22108
|
|
4500.0000 -73.57157 -70.22293 3.34864 2.11288 -70.59950 685.60354
|
|
MELTING PROCESS: loop number 19 T-loop= 772.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 772.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.02864 -3.32727 -2.79939
|
|
force_rgl> df(natom) -0.12706 -0.58765 -2.24185
|
|
4505.0000 -73.07817 -69.95916 3.11901 2.18775 -69.86064 771.34324
|
|
4510.0000 -73.28008 -69.63716 3.64293 2.19545 -69.78471 773.46690
|
|
4515.0000 -72.68203 -69.60048 3.08155 2.25279 -69.21886 846.50061
|
|
4520.0000 -72.64119 -70.01324 2.62795 2.17948 -69.94227 759.37533
|
|
4525.0000 -73.26898 -70.61904 2.64994 2.18839 -69.85441 783.57801
|
|
4530.0000 -72.82410 -69.81999 3.00411 2.14718 -70.26108 745.88616
|
|
4535.0000 -73.44672 -70.58545 2.86127 2.15623 -70.17170 719.37451
|
|
4540.0000 -73.34805 -70.92011 2.42794 2.12780 -70.45233 729.02429
|
|
4545.0000 -72.80824 -70.00312 2.80512 2.14866 -70.24639 800.83311
|
|
4550.0000 -73.31416 -70.19879 3.11537 2.14167 -70.31544 729.54940
|
|
4555.0000 -72.00902 -68.66856 3.34046 2.24936 -69.25275 817.77805
|
|
4560.0000 -73.50337 -70.51702 2.98636 2.20268 -69.71336 815.89875
|
|
4565.0000 -72.71499 -69.63853 3.07646 2.14926 -70.24051 736.33031
|
|
4570.0000 -72.44867 -68.76713 3.68155 2.23503 -69.39414 797.34359
|
|
4575.0000 -73.23650 -69.82668 3.40982 2.22874 -69.45623 757.60698
|
|
4580.0000 -72.63636 -69.93474 2.70162 2.18969 -69.84151 764.22384
|
|
4585.0000 -72.72979 -70.24148 2.48831 2.15435 -70.19031 774.51426
|
|
4590.0000 -73.26351 -70.40581 2.85770 2.14352 -70.29718 710.57308
|
|
4595.0000 -73.26889 -70.51342 2.75547 2.15858 -70.14852 761.66916
|
|
4600.0000 -73.61304 -70.73416 2.87888 2.10787 -70.64901 724.90941
|
|
4605.0000 -73.83246 -70.71294 3.11953 2.12276 -70.50202 714.83436
|
|
4610.0000 -73.85213 -71.28213 2.57000 2.11866 -70.54253 691.55950
|
|
4615.0000 -73.66336 -71.12299 2.54037 2.04601 -71.25942 651.95750
|
|
4620.0000 -72.99150 -69.84514 3.14636 2.08148 -70.90934 688.87264
|
|
4625.0000 -73.03567 -69.67106 3.36461 2.20947 -69.64631 791.23340
|
|
4630.0000 -72.79670 -69.99569 2.80101 2.20638 -69.67686 720.42305
|
|
4635.0000 -72.62515 -69.46211 3.16304 2.23243 -69.41975 816.42249
|
|
4640.0000 -72.80986 -69.70774 3.10212 2.22650 -69.47828 820.35085
|
|
4645.0000 -72.55869 -70.65877 1.89992 2.15739 -70.16032 768.24865
|
|
4650.0000 -73.30693 -70.23976 3.06717 2.13666 -70.36484 717.49862
|
|
4655.0000 -73.71873 -70.18291 3.53582 2.14352 -70.29715 800.29495
|
|
4660.0000 -72.64322 -70.28719 2.35603 2.10966 -70.63126 677.26245
|
|
4665.0000 -73.93407 -70.69027 3.24380 2.10765 -70.65113 660.83005
|
|
4670.0000 -73.36221 -70.66697 2.69524 2.06844 -71.03808 651.53754
|
|
4675.0000 -73.45233 -70.30901 3.14332 2.13866 -70.34516 727.04863
|
|
4680.0000 -72.49529 -70.08366 2.41162 2.20961 -69.64493 790.15988
|
|
4685.0000 -73.01314 -69.50880 3.50434 2.20479 -69.69252 787.12299
|
|
4690.0000 -72.16201 -68.72715 3.43486 2.22596 -69.48360 836.98192
|
|
4695.0000 -72.72755 -70.27717 2.45038 2.25972 -69.15044 829.48378
|
|
4700.0000 -73.15090 -69.53378 3.61711 2.16526 -70.08258 762.82407
|
|
4705.0000 -72.40495 -69.55315 2.85180 2.27660 -68.98386 854.57372
|
|
4710.0000 -72.85446 -69.83900 3.01546 2.17101 -70.02589 742.14340
|
|
4715.0000 -73.86003 -70.68567 3.17436 2.13573 -70.37403 740.90982
|
|
4720.0000 -73.10306 -69.90135 3.20171 2.13245 -70.40644 734.95095
|
|
4725.0000 -72.96975 -69.79905 3.17070 2.20551 -69.68547 816.72804
|
|
4730.0000 -73.33692 -70.63892 2.69800 2.19143 -69.82440 804.37303
|
|
4735.0000 -73.96005 -70.82529 3.13477 2.13119 -70.41887 714.85122
|
|
4740.0000 -73.45698 -70.74384 2.71314 2.05121 -71.20814 688.60778
|
|
4745.0000 -72.99169 -69.97739 3.01430 2.15816 -70.15267 735.94545
|
|
4750.0000 -72.61690 -70.17098 2.44592 2.16099 -70.12481 699.36271
|
|
MELTING PROCESS: loop number 20 T-loop= 797.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 797.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.09335 -0.42243 -1.54166
|
|
force_rgl> df(natom) 2.84730 -1.48173 0.05162
|
|
4755.0000 -72.99294 -70.86791 2.12503 2.10940 -70.63385 720.83420
|
|
4760.0000 -73.07163 -69.92865 3.14299 2.13558 -70.37550 733.71229
|
|
4765.0000 -73.49899 -69.70290 3.79609 2.19064 -69.83213 801.97960
|
|
4770.0000 -73.07667 -70.13265 2.94402 2.18330 -69.90464 777.89952
|
|
4775.0000 -72.67215 -69.52423 3.14792 2.16715 -70.06399 746.34589
|
|
4780.0000 -72.51700 -69.64332 2.87368 2.24848 -69.26136 826.23538
|
|
4785.0000 -73.40710 -70.73259 2.67451 2.13764 -70.35516 719.51629
|
|
4790.0000 -72.97633 -70.30907 2.66726 2.13109 -70.41979 774.54882
|
|
4795.0000 -73.64309 -70.49283 3.15026 2.09049 -70.82045 704.31489
|
|
4800.0000 -72.83625 -69.59069 3.24557 2.19705 -69.76894 761.35318
|
|
4805.0000 -72.95566 -68.95731 3.99834 2.28480 -68.90295 814.72409
|
|
4810.0000 -72.20838 -68.86222 3.34616 2.24687 -69.27724 814.30824
|
|
4815.0000 -72.35699 -68.79931 3.55767 2.27936 -68.95668 836.46599
|
|
4820.0000 -73.11894 -68.48110 4.63784 2.27595 -68.99029 833.42049
|
|
4825.0000 -72.06306 -68.80733 3.25574 2.27783 -68.97172 862.09106
|
|
4830.0000 -72.14011 -67.90600 4.23411 2.30964 -68.65789 876.74797
|
|
4835.0000 -72.08708 -68.60735 3.47973 2.34001 -68.35814 841.37430
|
|
4840.0000 -73.52631 -69.96766 3.55864 2.24359 -69.30965 803.58613
|
|
4845.0000 -72.59683 -69.19810 3.39873 2.18968 -69.84168 801.21282
|
|
4850.0000 -74.08302 -70.77143 3.31159 2.13330 -70.39804 753.85799
|
|
4855.0000 -72.67749 -69.23134 3.44615 2.22662 -69.47709 822.85336
|
|
4860.0000 -73.19825 -70.15219 3.04606 2.18755 -69.86264 790.92629
|
|
4865.0000 -72.08388 -69.35438 2.72949 2.14981 -70.23507 725.00338
|
|
4870.0000 -72.80179 -70.62270 2.17908 2.17778 -69.95909 741.24366
|
|
4875.0000 -72.23325 -69.40472 2.82853 2.13667 -70.36471 735.39689
|
|
4880.0000 -71.99854 -69.01083 2.98771 2.26023 -69.14543 819.40403
|
|
4885.0000 -71.65405 -68.23268 3.42137 2.27515 -68.99825 817.86476
|
|
4890.0000 -72.47425 -68.89048 3.58377 2.33761 -68.38180 877.15737
|
|
4895.0000 -72.59431 -68.93900 3.65531 2.30348 -68.71866 899.06903
|
|
4900.0000 -72.69828 -68.76292 3.93536 2.27339 -69.01556 864.73429
|
|
4905.0000 -72.13556 -68.12209 4.01347 2.33414 -68.41603 921.75649
|
|
4910.0000 -70.74183 -67.16414 3.57770 2.40598 -67.70718 975.12152
|
|
4915.0000 -71.55748 -68.33327 3.22421 2.40936 -67.67376 945.73503
|
|
4920.0000 -72.64818 -68.80600 3.84219 2.38435 -67.92055 982.75045
|
|
4925.0000 -70.81244 -67.76517 3.04726 2.34999 -68.25964 932.83380
|
|
4930.0000 -72.91037 -69.51851 3.39186 2.29882 -68.76459 869.58485
|
|
4935.0000 -73.05016 -69.52856 3.52160 2.20967 -69.64438 794.21561
|
|
4940.0000 -73.32210 -69.90253 3.41957 2.15459 -70.18796 747.15491
|
|
4945.0000 -73.16227 -70.62587 2.53641 2.13528 -70.37843 738.14206
|
|
4950.0000 -72.66328 -69.93565 2.72763 2.13231 -70.40782 665.07699
|
|
4955.0000 -73.41146 -70.80413 2.60733 2.11883 -70.54080 678.47609
|
|
4960.0000 -72.21755 -69.43150 2.78605 2.15958 -70.13868 742.62702
|
|
4965.0000 -72.91812 -69.74465 3.17347 2.25360 -69.21091 842.36472
|
|
4970.0000 -72.39575 -69.05106 3.34469 2.22785 -69.46499 825.49832
|
|
4975.0000 -73.07718 -69.53394 3.54324 2.24038 -69.34129 833.95103
|
|
4980.0000 -73.74482 -70.88891 2.85591 2.14479 -70.28459 754.85691
|
|
4985.0000 -73.30617 -70.62178 2.68439 2.09093 -70.81610 690.69091
|
|
4990.0000 -72.55065 -69.16875 3.38189 2.18287 -69.90885 781.63949
|
|
4995.0000 -72.18585 -68.29253 3.89333 2.32097 -68.54608 880.92707
|
|
5000.0000 -72.49462 -68.89316 3.60146 2.34010 -68.35723 918.14833
|
|
MELTING PROCESS: loop number 21 T-loop= 822.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 822.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.51322 -0.62521 3.48175
|
|
force_rgl> df(natom) -1.31736 1.31815 -0.08688
|
|
5005.0000 -72.45282 -69.50027 2.95255 2.28035 -68.94690 829.79899
|
|
5010.0000 -72.65478 -69.08080 3.57399 2.24981 -69.24824 861.76568
|
|
5015.0000 -73.02748 -70.33611 2.69137 2.18827 -69.85552 779.10423
|
|
5020.0000 -72.76416 -69.40760 3.35655 2.18080 -69.92931 753.90090
|
|
5025.0000 -73.27561 -70.00066 3.27495 2.17199 -70.01624 779.11753
|
|
5030.0000 -73.26924 -70.07350 3.19574 2.15044 -70.22889 738.29719
|
|
5035.0000 -71.95283 -68.73374 3.21909 2.23165 -69.42748 834.61813
|
|
5040.0000 -71.56132 -68.24928 3.31203 2.33231 -68.43412 943.55992
|
|
5045.0000 -71.86983 -68.66439 3.20544 2.34554 -68.30361 959.57941
|
|
5050.0000 -72.24473 -68.75750 3.48723 2.28303 -68.92042 847.99704
|
|
5055.0000 -73.82828 -70.95627 2.87201 2.19406 -69.79844 755.22588
|
|
5060.0000 -72.24956 -69.55111 2.69845 2.12738 -70.45642 755.82993
|
|
5065.0000 -72.63805 -69.77474 2.86331 2.21403 -69.60137 824.77446
|
|
5070.0000 -73.30596 -70.67303 2.63293 2.15821 -70.15220 749.48951
|
|
5075.0000 -72.99785 -70.08981 2.90803 2.12620 -70.46805 706.76047
|
|
5080.0000 -72.50179 -69.64259 2.85921 2.15202 -70.21330 745.91057
|
|
5085.0000 -72.71844 -69.73970 2.97874 2.22264 -69.51635 857.40297
|
|
5090.0000 -72.85792 -70.27812 2.57979 2.18144 -69.92298 763.33495
|
|
5095.0000 -73.46336 -69.61761 3.84575 2.13974 -70.33450 746.50318
|
|
5100.0000 -73.41777 -69.91945 3.49832 2.21026 -69.63857 810.36897
|
|
5105.0000 -73.69772 -70.45724 3.24049 2.09780 -70.74829 725.52928
|
|
5110.0000 -72.60059 -70.35126 2.24933 2.12293 -70.50039 760.33927
|
|
5115.0000 -71.88633 -68.36535 3.52098 2.27479 -69.00171 827.85702
|
|
5120.0000 -72.88817 -69.91538 2.97278 2.27214 -69.02793 806.63824
|
|
5125.0000 -73.81207 -70.82065 2.99142 2.13799 -70.35172 738.02180
|
|
5130.0000 -73.74330 -70.48614 3.25717 2.04585 -71.26104 663.88203
|
|
5135.0000 -73.30951 -69.63033 3.67918 2.19569 -69.78234 859.85414
|
|
5140.0000 -72.67247 -68.26938 4.40309 2.19598 -69.77947 791.20112
|
|
5145.0000 -73.25428 -70.80412 2.45016 2.23652 -69.37939 799.31596
|
|
5150.0000 -72.75163 -69.59813 3.15351 2.15837 -70.15066 746.10405
|
|
5155.0000 -72.02833 -68.80245 3.22588 2.27982 -68.95210 804.70286
|
|
5160.0000 -71.85946 -68.52286 3.33660 2.27277 -69.02168 856.81943
|
|
5165.0000 -72.30779 -68.23874 4.06904 2.33031 -68.45391 863.48120
|
|
5170.0000 -72.02505 -68.96748 3.05758 2.29296 -68.82247 807.43308
|
|
5175.0000 -73.33748 -69.81438 3.52310 2.22123 -69.53025 837.31985
|
|
5180.0000 -72.39988 -69.08841 3.31147 2.21379 -69.60370 816.32132
|
|
5185.0000 -73.42314 -69.91326 3.50988 2.22579 -69.48533 822.15659
|
|
5190.0000 -73.51663 -71.12878 2.38784 2.15864 -70.14791 752.17720
|
|
5195.0000 -72.72974 -69.39898 3.33076 2.13957 -70.33609 729.34612
|
|
5200.0000 -72.04740 -69.68595 2.36145 2.18072 -69.93003 753.69705
|
|
5205.0000 -71.43623 -68.50816 2.92806 2.27660 -68.98387 816.69605
|
|
5210.0000 -72.44799 -68.15090 4.29708 2.35115 -68.24823 908.89594
|
|
5215.0000 -72.44053 -69.62183 2.81870 2.28096 -68.94085 897.27495
|
|
5220.0000 -72.93255 -69.93438 2.99817 2.19811 -69.75850 776.48354
|
|
5225.0000 -72.70642 -69.29671 3.40971 2.23611 -69.38346 805.13402
|
|
5230.0000 -71.37698 -67.86270 3.51428 2.26153 -69.13260 822.08333
|
|
5235.0000 -70.82366 -66.18166 4.64201 2.39825 -67.78346 966.56238
|
|
5240.0000 -72.38391 -68.08628 4.29762 2.45277 -67.24542 1009.49542
|
|
5245.0000 -72.40523 -68.65876 3.74646 2.30176 -68.73558 882.04737
|
|
5250.0000 -72.38099 -69.41761 2.96338 2.21439 -69.59783 793.53625
|
|
MELTING PROCESS: loop number 22 T-loop= 847.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 847.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.71534 2.06051 -0.33042
|
|
force_rgl> df(natom) -3.33606 -5.26204 6.35937
|
|
5255.0000 -72.79971 -69.25178 3.54793 2.23757 -69.36901 811.18824
|
|
5260.0000 -72.29584 -68.57606 3.71978 2.28285 -68.92217 838.16326
|
|
5265.0000 -72.36106 -69.63457 2.72649 2.27772 -68.97289 803.37070
|
|
5270.0000 -72.79937 -69.49341 3.30596 2.19693 -69.77005 741.41470
|
|
5275.0000 -73.20796 -69.58761 3.62035 2.25759 -69.17151 890.30258
|
|
5280.0000 -72.08497 -68.70660 3.37837 2.21664 -69.57556 777.15183
|
|
5285.0000 -73.55610 -70.27783 3.27827 2.22022 -69.54030 764.62042
|
|
5290.0000 -72.91899 -69.47134 3.44765 2.20000 -69.73983 781.31903
|
|
5295.0000 -71.47960 -68.93665 2.54296 2.22730 -69.47045 816.20716
|
|
5300.0000 -71.35859 -67.76223 3.59636 2.33849 -68.37310 928.21304
|
|
5305.0000 -71.98974 -67.67547 4.31428 2.37672 -67.99590 968.40587
|
|
5310.0000 -71.63425 -68.22275 3.41149 2.34716 -68.28755 882.32364
|
|
5315.0000 -72.05490 -67.57989 4.47501 2.36561 -68.10547 926.33140
|
|
5320.0000 -71.95654 -68.77689 3.17964 2.28766 -68.87473 852.62259
|
|
5325.0000 -73.29770 -70.26077 3.03693 2.21169 -69.62444 802.05871
|
|
5330.0000 -72.18414 -68.76674 3.41739 2.15239 -70.20966 732.77671
|
|
5335.0000 -72.64769 -68.78900 3.85869 2.32018 -68.55383 867.36433
|
|
5340.0000 -72.35542 -68.95189 3.40353 2.26306 -69.11752 884.50360
|
|
5345.0000 -72.75344 -69.72186 3.03158 2.29706 -68.78196 883.55381
|
|
5350.0000 -73.15329 -70.01346 3.13983 2.21421 -69.59959 782.33071
|
|
5355.0000 -74.12754 -69.68446 4.44308 2.26820 -69.06680 799.28339
|
|
5360.0000 -72.71623 -69.92698 2.78925 2.22683 -69.47507 799.69853
|
|
5365.0000 -72.92385 -69.17102 3.75282 2.22104 -69.53216 748.78426
|
|
5370.0000 -72.97020 -69.26637 3.70383 2.22375 -69.50545 770.31942
|
|
5375.0000 -72.82675 -69.86650 2.96025 2.19680 -69.77141 796.08097
|
|
5380.0000 -72.17874 -69.01614 3.16260 2.22329 -69.51001 796.03249
|
|
5385.0000 -72.60629 -69.87399 2.73230 2.23205 -69.42355 800.31987
|
|
5390.0000 -73.12775 -69.70326 3.42450 2.23477 -69.39665 805.54370
|
|
5395.0000 -72.14266 -69.42908 2.71359 2.17410 -69.99543 787.74948
|
|
5400.0000 -72.59157 -69.97099 2.62058 2.23369 -69.40734 832.00207
|
|
5405.0000 -71.83709 -68.93492 2.90216 2.23840 -69.36090 787.85728
|
|
5410.0000 -71.51057 -68.68694 2.82363 2.29074 -68.84433 864.09759
|
|
5415.0000 -71.42693 -67.28964 4.13728 2.38915 -67.87324 986.18233
|
|
5420.0000 -70.55571 -66.77105 3.78466 2.41779 -67.59060 998.25745
|
|
5425.0000 -71.11889 -67.74018 3.37870 2.42787 -67.49114 1003.42180
|
|
5430.0000 -72.13980 -68.08044 4.05936 2.35960 -68.16480 938.10921
|
|
5435.0000 -72.23142 -69.20890 3.02252 2.28455 -68.90541 834.28872
|
|
5440.0000 -72.69538 -68.80930 3.88609 2.29879 -68.76494 821.40156
|
|
5445.0000 -72.15411 -68.73563 3.41848 2.34239 -68.33463 901.46163
|
|
5450.0000 -71.96399 -67.85915 4.10484 2.32219 -68.53401 885.32535
|
|
5455.0000 -71.73409 -67.60254 4.13155 2.36794 -68.08250 874.93720
|
|
5460.0000 -73.09867 -69.35904 3.73963 2.29998 -68.75315 882.53694
|
|
5465.0000 -72.30920 -69.19461 3.11460 2.23136 -69.43030 817.96446
|
|
5470.0000 -72.50353 -68.96808 3.53545 2.26137 -69.13417 804.28967
|
|
5475.0000 -71.71924 -68.24980 3.46944 2.31461 -68.60876 849.67163
|
|
5480.0000 -72.18054 -68.31810 3.86244 2.35501 -68.21013 914.51178
|
|
5485.0000 -71.93346 -68.87625 3.05722 2.32338 -68.52223 889.07336
|
|
5490.0000 -72.54822 -69.62427 2.92395 2.24965 -69.24986 808.00020
|
|
5495.0000 -72.49520 -69.22669 3.26851 2.27620 -68.98781 898.08165
|
|
5500.0000 -72.69266 -69.07355 3.61911 2.27706 -68.97930 891.54580
|
|
MELTING PROCESS: loop number 23 T-loop= 872.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 872.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.41900 0.15236 -0.56014
|
|
force_rgl> df(natom) -1.60937 -1.26621 3.14223
|
|
5505.0000 -72.52828 -69.81192 2.71636 2.23212 -69.42279 838.54413
|
|
5510.0000 -72.60946 -69.46833 3.14113 2.21276 -69.61386 783.83116
|
|
5515.0000 -72.30952 -69.41755 2.89198 2.26887 -69.06018 856.86697
|
|
5520.0000 -71.83453 -69.29275 2.54178 2.26497 -69.09870 813.66002
|
|
5525.0000 -72.08676 -68.55322 3.53354 2.32834 -68.47332 890.30712
|
|
5530.0000 -73.01972 -70.14838 2.87134 2.28810 -68.87042 872.36344
|
|
5535.0000 -72.91434 -69.87352 3.04082 2.23134 -69.43057 811.14064
|
|
5540.0000 -72.96261 -68.87259 4.09003 2.21461 -69.59559 763.75553
|
|
5545.0000 -72.89011 -69.37896 3.51115 2.24776 -69.26847 798.63196
|
|
5550.0000 -71.81418 -67.66443 4.14975 2.33983 -68.35996 885.48622
|
|
5555.0000 -71.99068 -68.02863 3.96205 2.36250 -68.13619 930.83946
|
|
5560.0000 -72.15671 -69.50269 2.65402 2.27785 -68.97159 857.13804
|
|
5565.0000 -72.84302 -69.25768 3.58534 2.25419 -69.20500 826.46991
|
|
5570.0000 -72.73672 -69.54349 3.19324 2.24505 -69.29519 820.51401
|
|
5575.0000 -73.18198 -69.41499 3.76699 2.25338 -69.21302 816.07099
|
|
5580.0000 -72.15585 -69.03817 3.11767 2.27233 -69.02604 815.88732
|
|
5585.0000 -71.36389 -68.18195 3.18194 2.29162 -68.83565 815.43492
|
|
5590.0000 -71.11837 -67.43250 3.68587 2.39271 -67.83813 949.42488
|
|
5595.0000 -71.69346 -67.72259 3.97087 2.42329 -67.53632 969.78790
|
|
5600.0000 -72.21240 -68.19070 4.02170 2.33302 -68.42708 910.10236
|
|
5605.0000 -71.37154 -67.83211 3.53942 2.32301 -68.52587 859.09927
|
|
5610.0000 -70.91100 -66.78266 4.12834 2.47397 -67.03619 995.90000
|
|
5615.0000 -72.38774 -68.00007 4.38767 2.41975 -67.57125 924.93906
|
|
5620.0000 -71.76688 -67.71449 4.05239 2.41647 -67.60357 939.63970
|
|
5625.0000 -71.44570 -67.96099 3.48470 2.36828 -68.07917 890.10461
|
|
5630.0000 -72.26371 -68.52466 3.73905 2.35582 -68.20214 885.04355
|
|
5635.0000 -71.14439 -68.28249 2.86190 2.32158 -68.53998 876.99840
|
|
5640.0000 -72.35361 -69.73439 2.61921 2.33690 -68.38879 881.57116
|
|
5645.0000 -73.45942 -69.77206 3.68736 2.21899 -69.55240 814.91611
|
|
5650.0000 -72.05769 -69.11520 2.94249 2.26252 -69.12280 846.07860
|
|
5655.0000 -72.07689 -69.07521 3.00168 2.28076 -68.94287 885.64544
|
|
5660.0000 -72.89785 -69.73250 3.16536 2.27857 -68.96444 897.61892
|
|
5665.0000 -72.79651 -69.48893 3.30758 2.16388 -70.09620 754.11129
|
|
5670.0000 -71.67524 -68.84140 2.83383 2.21894 -69.55292 786.91770
|
|
5675.0000 -71.49755 -69.05515 2.44239 2.34302 -68.32844 871.49244
|
|
5680.0000 -71.98666 -68.34406 3.64259 2.30937 -68.66051 942.05798
|
|
5685.0000 -71.44870 -68.00970 3.43900 2.41451 -67.62299 934.86453
|
|
5690.0000 -71.88970 -68.10449 3.78521 2.42768 -67.49300 919.95608
|
|
5695.0000 -71.62828 -68.19220 3.43608 2.28940 -68.85755 825.69432
|
|
5700.0000 -72.57181 -67.52835 5.04346 2.41131 -67.65455 962.90660
|
|
5705.0000 -70.95469 -67.42968 3.52501 2.42916 -67.47840 988.05390
|
|
5710.0000 -73.70398 -69.95858 3.74540 2.33848 -68.37329 886.09087
|
|
5715.0000 -72.65855 -68.84201 3.81654 2.27231 -69.02627 808.94916
|
|
5720.0000 -73.50598 -70.02775 3.47823 2.27893 -68.96088 876.52483
|
|
5725.0000 -72.12009 -69.09370 3.02639 2.24386 -69.30693 781.54358
|
|
5730.0000 -71.12956 -67.54412 3.58544 2.36972 -68.06498 907.74785
|
|
5735.0000 -71.97461 -68.61532 3.35930 2.43503 -67.42042 957.49830
|
|
5740.0000 -72.04093 -69.06343 2.97750 2.32777 -68.47890 904.23598
|
|
5745.0000 -70.12134 -67.19341 2.92793 2.32655 -68.49096 917.49629
|
|
5750.0000 -71.87881 -68.65040 3.22841 2.33531 -68.40449 880.18571
|
|
MELTING PROCESS: loop number 24 T-loop= 897.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 897.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.38458 -0.23223 -1.14513
|
|
force_rgl> df(natom) -1.01235 -2.51640 0.40842
|
|
5755.0000 -70.86739 -67.13282 3.73457 2.39193 -67.84577 924.82945
|
|
5760.0000 -70.51846 -65.76267 4.75579 2.55937 -66.19346 1120.30484
|
|
5765.0000 -70.16204 -66.64189 3.52015 2.52850 -66.49806 1026.92429
|
|
5770.0000 -71.97677 -68.41359 3.56317 2.44650 -67.30727 978.03290
|
|
5775.0000 -72.81219 -69.09147 3.72072 2.28122 -68.93826 863.67065
|
|
5780.0000 -72.12672 -69.47326 2.65346 2.26084 -69.13944 863.02588
|
|
5785.0000 -72.93850 -69.45305 3.48545 2.24513 -69.29446 811.43052
|
|
5790.0000 -71.98625 -68.49183 3.49443 2.30979 -68.65637 862.31247
|
|
5795.0000 -72.49894 -68.77932 3.71962 2.33543 -68.40330 858.62322
|
|
5800.0000 -71.96226 -68.63925 3.32301 2.25163 -69.23028 811.31183
|
|
5805.0000 -73.04053 -70.04782 2.99270 2.25110 -69.23551 837.96236
|
|
5810.0000 -71.45603 -67.97763 3.47840 2.29596 -68.79284 870.10342
|
|
5815.0000 -71.99164 -68.21944 3.77221 2.39072 -67.85773 937.48962
|
|
5820.0000 -70.89054 -67.12812 3.76242 2.41440 -67.62409 947.91282
|
|
5825.0000 -72.16899 -69.06335 3.10564 2.32129 -68.54284 861.75297
|
|
5830.0000 -71.08116 -66.92273 4.15843 2.32287 -68.52727 882.00627
|
|
5835.0000 -71.56988 -67.37034 4.19954 2.46917 -67.08354 1019.99701
|
|
5840.0000 -71.55223 -68.04505 3.50718 2.34635 -68.29553 889.33846
|
|
5845.0000 -72.80166 -69.07733 3.72433 2.24254 -69.32002 821.01048
|
|
5850.0000 -73.47854 -69.68256 3.79598 2.23380 -69.40627 803.11937
|
|
5855.0000 -73.03502 -70.07308 2.96194 2.24439 -69.30178 847.64347
|
|
5860.0000 -72.90050 -69.34127 3.55923 2.18129 -69.92442 742.22934
|
|
5865.0000 -71.09700 -67.25186 3.84515 2.32205 -68.53538 895.35314
|
|
5870.0000 -71.54864 -68.42188 3.12676 2.38626 -67.90175 952.74937
|
|
5875.0000 -71.37336 -67.70956 3.66380 2.35589 -68.20145 923.04135
|
|
5880.0000 -71.38894 -67.75260 3.63634 2.39631 -67.80253 959.09921
|
|
5885.0000 -72.03615 -69.05529 2.98086 2.34950 -68.26446 941.22665
|
|
5890.0000 -72.63556 -68.80588 3.82968 2.27584 -68.99138 841.14404
|
|
5895.0000 -71.70405 -68.58103 3.12302 2.27217 -69.02760 890.79016
|
|
5900.0000 -72.74170 -69.49283 3.24886 2.31365 -68.61824 865.40666
|
|
5905.0000 -72.27444 -68.88088 3.39356 2.25744 -69.17295 830.54724
|
|
5910.0000 -71.57649 -67.91528 3.66120 2.33393 -68.41818 887.01568
|
|
5915.0000 -72.33647 -67.67524 4.66123 2.40735 -67.69365 991.07973
|
|
5920.0000 -70.85183 -67.18743 3.66440 2.40300 -67.73651 985.22957
|
|
5925.0000 -71.55030 -66.79294 4.75736 2.49888 -66.79042 1100.74392
|
|
5930.0000 -70.65861 -66.95264 3.70597 2.47999 -66.97677 1048.03319
|
|
5935.0000 -71.29618 -67.49326 3.80292 2.45347 -67.23846 1025.86629
|
|
5940.0000 -70.78736 -67.21437 3.57299 2.42331 -67.53617 902.15118
|
|
5945.0000 -72.26507 -67.76234 4.50273 2.38676 -67.89679 902.53995
|
|
5950.0000 -70.55801 -67.33486 3.22315 2.42207 -67.54840 1008.48535
|
|
5955.0000 -70.83836 -67.22927 3.60909 2.50688 -66.71139 1042.09965
|
|
5960.0000 -70.49676 -66.09362 4.40314 2.51440 -66.63725 1035.37675
|
|
5965.0000 -72.65222 -68.61419 4.03803 2.43670 -67.40394 1011.70638
|
|
5970.0000 -70.83289 -68.25768 2.57521 2.33973 -68.36087 944.70226
|
|
5975.0000 -71.19978 -67.00193 4.19785 2.38734 -67.89106 931.47067
|
|
5980.0000 -72.53423 -68.32585 4.20838 2.43556 -67.41527 996.15580
|
|
5985.0000 -72.06253 -68.17483 3.88770 2.30055 -68.74757 830.23894
|
|
5990.0000 -71.48636 -67.64721 3.83915 2.42035 -67.56533 999.04189
|
|
5995.0000 -72.28608 -68.83342 3.45266 2.32411 -68.51507 869.42366
|
|
6000.0000 -71.74461 -68.18252 3.56209 2.31720 -68.58323 831.72276
|
|
MELTING PROCESS: loop number 25 T-loop= 922.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 922.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.47109 -1.56201 0.25104
|
|
force_rgl> df(natom) -0.35737 0.29154 -1.82542
|
|
6005.0000 -71.10266 -67.61694 3.48572 2.39497 -67.81576 916.98516
|
|
6010.0000 -70.95748 -67.85502 3.10245 2.40193 -67.74708 961.33896
|
|
6015.0000 -71.68792 -67.16748 4.52043 2.47227 -67.05302 979.44906
|
|
6020.0000 -70.97174 -66.99188 3.97985 2.48626 -66.91487 1015.00441
|
|
6025.0000 -71.89926 -67.60242 4.29684 2.43945 -67.37689 1021.47292
|
|
6030.0000 -73.22953 -69.05007 4.17946 2.31485 -68.60639 855.14817
|
|
6035.0000 -72.97898 -69.88093 3.09805 2.23916 -69.35337 825.32520
|
|
6040.0000 -72.13256 -68.30004 3.83252 2.26772 -69.07149 822.09015
|
|
6045.0000 -72.45600 -69.40028 3.05572 2.28679 -68.88336 853.83484
|
|
6050.0000 -70.97809 -67.86862 3.10948 2.33476 -68.40996 889.01194
|
|
6055.0000 -72.01765 -68.13979 3.87786 2.36074 -68.15353 950.11950
|
|
6060.0000 -72.37678 -69.43331 2.94347 2.36888 -68.07329 954.69465
|
|
6065.0000 -72.81870 -68.74750 4.07120 2.23272 -69.41696 813.87195
|
|
6070.0000 -72.44151 -68.32586 4.11565 2.32742 -68.48242 888.45672
|
|
6075.0000 -72.18299 -67.90412 4.27887 2.36115 -68.14951 933.63733
|
|
6080.0000 -70.82892 -67.61607 3.21285 2.31586 -68.59643 888.88675
|
|
6085.0000 -72.20946 -68.50349 3.70598 2.36211 -68.14007 927.44494
|
|
6090.0000 -72.89620 -68.59831 4.29789 2.31053 -68.64907 905.34061
|
|
6095.0000 -71.79309 -67.58173 4.21136 2.37784 -67.98484 937.96929
|
|
6100.0000 -72.09111 -68.30051 3.79060 2.39410 -67.82435 919.16922
|
|
6105.0000 -72.59024 -69.06236 3.52788 2.30731 -68.68080 846.04799
|
|
6110.0000 -72.17036 -67.80757 4.36279 2.32889 -68.46786 878.23041
|
|
6115.0000 -71.26448 -68.27945 2.98503 2.35984 -68.16244 915.59116
|
|
6120.0000 -70.82515 -67.22870 3.59644 2.40042 -67.76202 911.90929
|
|
6125.0000 -70.98267 -67.01415 3.96852 2.46505 -67.12422 1020.21113
|
|
6130.0000 -72.07535 -68.86782 3.20753 2.42073 -67.56159 986.85207
|
|
6135.0000 -71.39722 -68.53782 2.85940 2.27139 -69.03533 813.79085
|
|
6140.0000 -72.28167 -68.72530 3.55637 2.35393 -68.22076 907.08819
|
|
6145.0000 -72.83318 -69.42554 3.40764 2.27193 -69.02995 831.58768
|
|
6150.0000 -72.99999 -69.40565 3.59434 2.30102 -68.74289 910.38656
|
|
6155.0000 -71.26601 -67.11284 4.15317 2.34457 -68.31318 950.51397
|
|
6160.0000 -71.94972 -68.24506 3.70466 2.38760 -67.88852 964.17288
|
|
6165.0000 -72.71481 -69.40132 3.31349 2.28367 -68.91410 833.58539
|
|
6170.0000 -72.80201 -70.31245 2.48957 2.20274 -69.71271 795.80335
|
|
6175.0000 -72.08374 -67.95269 4.13105 2.31187 -68.63586 867.99163
|
|
6180.0000 -73.21415 -69.63853 3.57562 2.25422 -69.20471 815.83841
|
|
6185.0000 -70.95243 -67.48766 3.46478 2.34071 -68.35123 948.68761
|
|
6190.0000 -71.31005 -67.75315 3.55690 2.35111 -68.24865 904.05202
|
|
6195.0000 -72.46095 -68.60554 3.85542 2.36171 -68.14404 924.90926
|
|
6200.0000 -71.62426 -68.01110 3.61316 2.36659 -68.09581 925.12020
|
|
6205.0000 -72.25677 -68.40743 3.84934 2.35215 -68.23834 956.41630
|
|
6210.0000 -71.68166 -68.54101 3.14064 2.35009 -68.25865 940.09714
|
|
6215.0000 -70.78297 -67.70313 3.07984 2.39724 -67.79341 932.81795
|
|
6220.0000 -71.09789 -67.15339 3.94450 2.43836 -67.38764 957.78732
|
|
6225.0000 -71.99331 -68.25795 3.73536 2.38353 -67.92870 943.89055
|
|
6230.0000 -71.44244 -67.49964 3.94279 2.41001 -67.66734 899.03657
|
|
6235.0000 -71.54818 -67.96638 3.58179 2.38331 -67.93088 937.47969
|
|
6240.0000 -70.86514 -66.58376 4.28138 2.40177 -67.74867 922.72788
|
|
6245.0000 -73.11888 -69.30325 3.81564 2.38937 -67.87107 954.74861
|
|
6250.0000 -72.45969 -69.52904 2.93065 2.27225 -69.02685 895.87204
|
|
MELTING PROCESS: loop number 26 T-loop= 947.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 947.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.20215 -0.38170 -0.93722
|
|
force_rgl> df(natom) 0.95762 0.80022 -3.02990
|
|
6255.0000 -71.98921 -68.47270 3.51651 2.28781 -68.87324 892.06608
|
|
6260.0000 -71.29209 -68.37755 2.91454 2.28775 -68.87381 823.44284
|
|
6265.0000 -71.77153 -67.91799 3.85355 2.32421 -68.51408 902.34372
|
|
6270.0000 -71.81676 -67.28358 4.53318 2.44183 -67.35339 1040.50340
|
|
6275.0000 -71.06776 -67.35798 3.70978 2.47590 -67.01716 986.99166
|
|
6280.0000 -71.41677 -67.15464 4.26214 2.43005 -67.46962 968.97274
|
|
6285.0000 -70.75042 -67.18094 3.56948 2.45266 -67.24651 1019.59569
|
|
6290.0000 -71.84017 -66.92724 4.91294 2.44183 -67.35331 997.56401
|
|
6295.0000 -72.01936 -67.90888 4.11048 2.44546 -67.31753 1010.55627
|
|
6300.0000 -72.03003 -68.84780 3.18223 2.37224 -68.04007 924.53883
|
|
6305.0000 -71.49026 -67.42021 4.07004 2.34110 -68.34736 894.72725
|
|
6310.0000 -72.46546 -68.15139 4.31407 2.40566 -67.71030 986.74304
|
|
6315.0000 -70.93194 -67.63407 3.29788 2.33580 -68.39971 917.99735
|
|
6320.0000 -71.86382 -66.57175 5.29208 2.48706 -66.90704 1071.12369
|
|
6325.0000 -71.48630 -66.87490 4.61140 2.48584 -66.91905 1044.22089
|
|
6330.0000 -70.81190 -67.22019 3.59171 2.44920 -67.28062 1039.03485
|
|
6335.0000 -71.96347 -67.97891 3.98456 2.43351 -67.43550 1027.39465
|
|
6340.0000 -73.03104 -69.15868 3.87236 2.38406 -67.92345 1018.32098
|
|
6345.0000 -72.99892 -68.94932 4.04960 2.23771 -69.36764 853.28801
|
|
6350.0000 -71.87020 -68.85381 3.01639 2.23047 -69.43913 797.66435
|
|
6355.0000 -72.36891 -68.14460 4.22432 2.35833 -68.17735 954.38842
|
|
6360.0000 -70.85711 -67.43137 3.42574 2.35528 -68.20745 947.94318
|
|
6365.0000 -72.87995 -68.58194 4.29801 2.33714 -68.38648 858.92188
|
|
6370.0000 -72.21265 -68.84346 3.36919 2.36462 -68.11533 963.61396
|
|
6375.0000 -72.85088 -69.18469 3.66618 2.32393 -68.51682 903.79675
|
|
6380.0000 -71.56202 -67.68795 3.87407 2.30924 -68.66175 884.21416
|
|
6385.0000 -71.46105 -67.41493 4.04612 2.45671 -67.20655 1041.59925
|
|
6390.0000 -72.01451 -67.86993 4.14457 2.43495 -67.42127 1041.42165
|
|
6395.0000 -71.50247 -67.88422 3.61825 2.37436 -68.01917 970.00155
|
|
6400.0000 -71.93208 -67.97077 3.96131 2.43182 -67.45210 1051.78671
|
|
6405.0000 -72.73312 -68.73309 4.00002 2.31374 -68.61740 888.01113
|
|
6410.0000 -73.83453 -69.98505 3.84948 2.18983 -69.84016 784.30720
|
|
6415.0000 -72.30382 -68.27470 4.02912 2.23977 -69.34730 838.03060
|
|
6420.0000 -71.31340 -67.86312 3.45029 2.28352 -68.91559 904.15994
|
|
6425.0000 -70.65097 -66.54704 4.10393 2.53988 -66.38575 1145.80139
|
|
6430.0000 -70.59740 -66.44905 4.14835 2.53844 -66.40002 1104.72739
|
|
6435.0000 -71.27823 -66.88651 4.39172 2.49971 -66.78221 1029.30548
|
|
6440.0000 -71.18880 -68.63116 2.55763 2.35875 -68.17318 929.36453
|
|
6445.0000 -71.02968 -66.85076 4.17893 2.42228 -67.54625 1016.05552
|
|
6450.0000 -71.29637 -66.95175 4.34462 2.51903 -66.59152 1047.63137
|
|
6455.0000 -70.82290 -66.62537 4.19753 2.52250 -66.55725 1034.17211
|
|
6460.0000 -71.86138 -67.78666 4.07472 2.39235 -67.84162 938.42837
|
|
6465.0000 -71.59548 -67.84822 3.74726 2.39398 -67.82554 942.53681
|
|
6470.0000 -71.42172 -68.15184 3.26988 2.34494 -68.30952 979.58210
|
|
6475.0000 -72.00359 -68.12295 3.88064 2.33491 -68.40852 908.77805
|
|
6480.0000 -71.52305 -68.62494 2.89811 2.35250 -68.23490 946.37169
|
|
6485.0000 -73.01060 -68.70314 4.30746 2.38879 -67.87681 901.98787
|
|
6490.0000 -71.86576 -67.81568 4.05008 2.35976 -68.16325 944.71476
|
|
6495.0000 -71.85588 -67.72849 4.12739 2.46108 -67.16335 1003.70475
|
|
6500.0000 -72.10836 -66.91694 5.19142 2.47183 -67.05730 1036.99748
|
|
MELTING PROCESS: loop number 27 T-loop= 972.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 972.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.06608 -0.69076 0.07443
|
|
force_rgl> df(natom) 9.27971 -2.45083 4.02591
|
|
6505.0000 -70.09214 -66.38150 3.71063 2.53970 -66.38757 1060.30783
|
|
6510.0000 -71.64368 -68.01384 3.62984 2.45939 -67.18003 985.43107
|
|
6515.0000 -71.80649 -67.22338 4.58310 2.41081 -67.65951 972.61786
|
|
6520.0000 -71.40173 -67.77735 3.62438 2.45636 -67.20999 1023.32366
|
|
6525.0000 -72.50513 -69.99864 2.50649 2.33840 -68.37406 875.21161
|
|
6530.0000 -72.08969 -67.10071 4.98898 2.25724 -69.17491 850.67232
|
|
6535.0000 -71.14464 -67.78999 3.35466 2.41392 -67.62883 1002.16305
|
|
6540.0000 -72.18260 -67.34102 4.84157 2.41420 -67.62597 941.22165
|
|
6545.0000 -70.37858 -67.10170 3.27688 2.48888 -66.88909 1008.31651
|
|
6550.0000 -70.86288 -66.34457 4.51831 2.49069 -66.87122 965.34370
|
|
6555.0000 -70.99889 -66.69982 4.29907 2.55428 -66.24367 1031.91435
|
|
6560.0000 -71.39450 -67.18083 4.21367 2.54733 -66.31223 1074.61240
|
|
6565.0000 -72.17105 -67.89461 4.27644 2.41549 -67.61328 940.19383
|
|
6570.0000 -72.04125 -68.70064 3.34061 2.33505 -68.40708 903.51334
|
|
6575.0000 -72.13460 -68.88761 3.24700 2.32378 -68.51827 909.00829
|
|
6580.0000 -72.15086 -69.30583 2.84502 2.27832 -68.96696 828.45893
|
|
6585.0000 -72.94930 -69.30139 3.64791 2.19890 -69.75066 826.42526
|
|
6590.0000 -71.85622 -68.75479 3.10143 2.26958 -69.05319 864.18400
|
|
6595.0000 -71.43839 -68.60457 2.83383 2.30183 -68.73491 869.29845
|
|
6600.0000 -72.72878 -69.25294 3.47584 2.25658 -69.18148 811.12212
|
|
6605.0000 -70.99871 -68.01123 2.98748 2.35398 -68.22033 910.21672
|
|
6610.0000 -71.94987 -67.20283 4.74705 2.41923 -67.57640 1004.76853
|
|
6615.0000 -70.86831 -67.36802 3.50028 2.45855 -67.18833 1005.43937
|
|
6620.0000 -72.10224 -67.61620 4.48604 2.47564 -67.01969 1026.72071
|
|
6625.0000 -69.48091 -64.94023 4.54068 2.54208 -66.36409 1080.67502
|
|
6630.0000 -70.21606 -64.87477 5.34129 2.62328 -65.56277 1118.63429
|
|
6635.0000 -70.46011 -66.03072 4.42939 2.64823 -65.31654 1164.52960
|
|
6640.0000 -70.86217 -66.09379 4.76838 2.54489 -66.33635 1090.53120
|
|
6645.0000 -71.38816 -67.81446 3.57370 2.47215 -67.05419 1010.57783
|
|
6650.0000 -71.97316 -68.04661 3.92655 2.35505 -68.20977 925.22546
|
|
6655.0000 -72.47708 -68.62432 3.85276 2.32491 -68.50711 903.76344
|
|
6660.0000 -72.01867 -69.12278 2.89589 2.33347 -68.42269 890.40727
|
|
6665.0000 -72.56117 -67.97391 4.58726 2.34650 -68.29408 903.36148
|
|
6670.0000 -71.72818 -68.17843 3.54975 2.35774 -68.18322 938.56058
|
|
6675.0000 -72.53425 -69.23508 3.29916 2.25135 -69.23306 815.52882
|
|
6680.0000 -71.80577 -69.03369 2.77208 2.28219 -68.92868 843.82847
|
|
6685.0000 -72.97781 -68.89146 4.08635 2.30683 -68.68554 864.59775
|
|
6690.0000 -72.13519 -67.50465 4.63053 2.36020 -68.15895 900.71859
|
|
6695.0000 -71.67195 -67.42822 4.24373 2.34802 -68.27911 920.07389
|
|
6700.0000 -71.21397 -67.36428 3.84970 2.39835 -67.78243 960.46678
|
|
6705.0000 -72.03773 -66.85519 5.18254 2.50248 -66.75481 1051.87816
|
|
6710.0000 -72.11920 -68.10641 4.01279 2.41799 -67.58864 1021.63739
|
|
6715.0000 -72.88859 -68.84904 4.03955 2.37900 -67.97341 936.83242
|
|
6720.0000 -72.22543 -69.22474 3.00069 2.25885 -69.15908 833.98084
|
|
6725.0000 -72.03185 -67.24965 4.78220 2.39219 -67.84319 955.68117
|
|
6730.0000 -71.74713 -68.10170 3.64543 2.49457 -66.83294 1015.42109
|
|
6735.0000 -70.44972 -66.14760 4.30213 2.47366 -67.03921 1018.76242
|
|
6740.0000 -70.68356 -67.13233 3.55123 2.46705 -67.10450 1011.43608
|
|
6745.0000 -70.78593 -67.16018 3.62575 2.41578 -67.61039 994.90177
|
|
6750.0000 -71.23265 -66.85352 4.37913 2.47572 -67.01892 1065.93417
|
|
MELTING PROCESS: loop number 28 T-loop= 997.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 997.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.70280 -1.47480 -0.44080
|
|
force_rgl> df(natom) 7.04612 2.26410 -1.91210
|
|
6755.0000 -72.07125 -67.25774 4.81351 2.43528 -67.41803 1030.95693
|
|
6760.0000 -71.88575 -67.90775 3.97800 2.40596 -67.70731 978.17619
|
|
6765.0000 -71.13279 -67.37697 3.75581 2.39323 -67.83296 931.43990
|
|
6770.0000 -71.70901 -67.89273 3.81628 2.35856 -68.17512 916.00058
|
|
6775.0000 -72.10061 -67.69561 4.40500 2.33950 -68.36314 942.64815
|
|
6780.0000 -71.68443 -67.76856 3.91587 2.44160 -67.35561 991.88872
|
|
6785.0000 -70.86024 -66.37388 4.48636 2.45509 -67.22248 1028.89164
|
|
6790.0000 -70.47366 -66.64494 3.82872 2.53465 -66.43737 1086.75486
|
|
6795.0000 -70.94451 -67.63384 3.31067 2.46490 -67.12566 1003.04681
|
|
6800.0000 -70.64806 -67.19756 3.45050 2.41177 -67.65001 942.40029
|
|
6805.0000 -70.78376 -66.44233 4.34142 2.48308 -66.94632 1038.62346
|
|
6810.0000 -71.39097 -67.38742 4.00354 2.46247 -67.14964 1013.08931
|
|
6815.0000 -71.42184 -67.52238 3.89946 2.39342 -67.83105 954.36013
|
|
6820.0000 -71.88019 -68.25668 3.62351 2.44641 -67.30820 978.48391
|
|
6825.0000 -72.76173 -68.89650 3.86523 2.32590 -68.49742 870.05747
|
|
6830.0000 -70.42898 -66.65409 3.77489 2.38287 -67.93515 950.06690
|
|
6835.0000 -70.49675 -66.19154 4.30521 2.48570 -66.92046 1034.13648
|
|
6840.0000 -70.96406 -66.61144 4.35262 2.46712 -67.10380 1038.90562
|
|
6845.0000 -70.32473 -66.24635 4.07837 2.53213 -66.46222 1090.84204
|
|
6850.0000 -71.79998 -67.16024 4.63975 2.51510 -66.63028 1094.74928
|
|
6855.0000 -71.47412 -68.79359 2.68053 2.28162 -68.93434 845.51345
|
|
6860.0000 -71.06072 -67.55319 3.50752 2.32512 -68.50511 879.20102
|
|
6865.0000 -70.96822 -67.59315 3.37507 2.39819 -67.78400 970.45998
|
|
6870.0000 -71.21751 -67.14271 4.07480 2.46569 -67.11792 1003.06171
|
|
6875.0000 -69.48018 -65.93063 3.54955 2.50604 -66.71969 994.32359
|
|
6880.0000 -70.32836 -66.46159 3.86677 2.51359 -66.64523 1030.15411
|
|
6885.0000 -71.22522 -67.10421 4.12101 2.52443 -66.53823 1071.79298
|
|
6890.0000 -71.36517 -67.29650 4.06867 2.39224 -67.84276 951.79191
|
|
6895.0000 -71.54596 -67.45327 4.09269 2.50872 -66.69322 1083.09047
|
|
6900.0000 -71.34061 -68.01237 3.32824 2.41390 -67.62901 998.03960
|
|
6905.0000 -71.10743 -66.92262 4.18481 2.41083 -67.65927 954.18055
|
|
6910.0000 -71.15576 -66.82553 4.33023 2.45803 -67.19352 969.48803
|
|
6915.0000 -70.32349 -66.55809 3.76540 2.43722 -67.39887 967.39972
|
|
6920.0000 -70.88549 -66.48526 4.40022 2.53758 -66.40842 1068.67408
|
|
6925.0000 -71.20344 -67.12809 4.07535 2.54375 -66.34762 1077.90551
|
|
6930.0000 -70.56085 -67.31504 3.24581 2.45718 -67.20186 990.63199
|
|
6935.0000 -71.00366 -67.09185 3.91181 2.49372 -66.84128 993.20369
|
|
6940.0000 -71.52489 -67.75272 3.77217 2.39194 -67.84569 947.73167
|
|
6945.0000 -71.51852 -67.45132 4.06720 2.43762 -67.39490 992.10118
|
|
6950.0000 -70.94424 -66.72968 4.21456 2.45821 -67.19170 964.20630
|
|
6955.0000 -71.34184 -67.91970 3.42214 2.43536 -67.41721 933.57101
|
|
6960.0000 -70.76675 -66.07585 4.69090 2.49161 -66.86213 1014.97668
|
|
6965.0000 -70.59986 -65.38039 5.21947 2.56673 -66.12085 1052.05812
|
|
6970.0000 -71.22886 -66.56484 4.66401 2.62537 -65.54215 1150.47024
|
|
6975.0000 -72.00129 -68.18699 3.81429 2.44060 -67.36548 973.68710
|
|
6980.0000 -72.48897 -68.36113 4.12784 2.39220 -67.84315 1033.87544
|
|
6985.0000 -71.46862 -67.59422 3.87440 2.34508 -68.30807 925.77023
|
|
6990.0000 -72.11780 -67.52868 4.58912 2.40071 -67.75918 993.55591
|
|
6995.0000 -73.14824 -69.02565 4.12258 2.35424 -68.21769 921.56784
|
|
7000.0000 -71.35638 -67.43235 3.92403 2.37463 -68.01649 959.68407
|
|
MELTING PROCESS: loop number 29 T-loop= 1022.0000000000000
|
|
main_MD> interactions number 29 at Temperature= 1022.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.18336 4.17143 -0.53217
|
|
force_rgl> df(natom) 0.71864 -1.70456 0.06501
|
|
7005.0000 -72.46728 -67.97503 4.49225 2.36755 -68.08642 921.76822
|
|
7010.0000 -71.29516 -67.76712 3.52804 2.42134 -67.55556 933.02706
|
|
7015.0000 -71.62925 -67.96228 3.66697 2.38209 -67.94292 943.53510
|
|
7020.0000 -72.21216 -67.84277 4.36939 2.35395 -68.22058 930.07084
|
|
7025.0000 -70.87106 -67.18112 3.68994 2.39852 -67.78078 944.85088
|
|
7030.0000 -69.14777 -65.87522 3.27256 2.48186 -66.95831 998.16047
|
|
7035.0000 -69.80228 -66.24795 3.55433 2.58086 -65.98136 1114.64474
|
|
7040.0000 -70.44187 -67.34859 3.09329 2.40857 -67.68156 954.65959
|
|
7045.0000 -72.57212 -68.53026 4.04186 2.37688 -67.99432 926.09367
|
|
7050.0000 -71.49700 -66.46217 5.03483 2.40113 -67.75501 1001.77695
|
|
7055.0000 -71.02462 -67.60094 3.42368 2.44125 -67.35905 978.50888
|
|
7060.0000 -69.68904 -65.65144 4.03760 2.48696 -66.90798 1002.69265
|
|
7065.0000 -70.09378 -65.82180 4.27198 2.60276 -65.76521 1138.58227
|
|
7070.0000 -71.87564 -66.95162 4.92402 2.54626 -66.32284 1086.24869
|
|
7075.0000 -70.11766 -66.69493 3.42273 2.50981 -66.68249 1085.91896
|
|
7080.0000 -70.74653 -67.14597 3.60056 2.49831 -66.79601 1013.89787
|
|
7085.0000 -71.83472 -67.53136 4.30336 2.44203 -67.35134 1006.33180
|
|
7090.0000 -70.87786 -67.39166 3.48620 2.44096 -67.36191 975.16340
|
|
7095.0000 -72.62856 -67.70398 4.92458 2.41832 -67.58533 981.15135
|
|
7100.0000 -70.47814 -66.25160 4.22654 2.43222 -67.44823 1021.00199
|
|
7105.0000 -71.61275 -67.35089 4.26187 2.51320 -66.64906 1091.63887
|
|
7110.0000 -71.29560 -66.98979 4.30581 2.44072 -67.36433 1000.95218
|
|
7115.0000 -69.67957 -65.91973 3.75984 2.59350 -65.85664 1149.80263
|
|
7120.0000 -72.18150 -67.18177 4.99973 2.55154 -66.27073 1161.27056
|
|
7125.0000 -72.14689 -67.96927 4.17762 2.41924 -67.57623 1020.42304
|
|
7130.0000 -71.82176 -67.71763 4.10413 2.35237 -68.23617 946.89241
|
|
7135.0000 -72.05527 -68.41370 3.64158 2.33464 -68.41110 930.62425
|
|
7140.0000 -71.50886 -68.02453 3.48433 2.40849 -67.68236 936.49497
|
|
7145.0000 -70.80631 -67.63975 3.16657 2.40366 -67.73000 929.23507
|
|
7150.0000 -71.73125 -67.55963 4.17162 2.46355 -67.13906 971.31862
|
|
7155.0000 -70.60937 -66.26096 4.34842 2.44259 -67.34586 997.28821
|
|
7160.0000 -70.97780 -67.45905 3.51875 2.53529 -66.43111 1115.16657
|
|
7165.0000 -71.62117 -67.86130 3.75987 2.47403 -67.03558 1016.77326
|
|
7170.0000 -71.66612 -67.45126 4.21486 2.37760 -67.98723 908.75370
|
|
7175.0000 -70.35008 -64.90241 5.44767 2.55732 -66.21363 1112.05459
|
|
7180.0000 -70.57176 -66.05675 4.51500 2.61001 -65.69371 1180.48010
|
|
7185.0000 -69.92477 -66.13615 3.78862 2.57671 -66.02233 1111.11412
|
|
7190.0000 -70.41158 -66.24637 4.16521 2.52478 -66.53474 1042.78813
|
|
7195.0000 -71.62312 -67.27987 4.34325 2.52730 -66.50993 1083.25613
|
|
7200.0000 -72.62356 -67.81504 4.80853 2.37203 -68.04215 953.61442
|
|
7205.0000 -72.62550 -69.32733 3.29816 2.28861 -68.86541 874.51487
|
|
7210.0000 -71.64609 -67.64864 3.99746 2.36512 -68.11032 898.44757
|
|
7215.0000 -69.36777 -64.47379 4.89398 2.62891 -65.50718 1129.74843
|
|
7220.0000 -70.25204 -65.99903 4.25301 2.63937 -65.40399 1198.90598
|
|
7225.0000 -70.75005 -67.62005 3.12999 2.46973 -67.07801 985.22251
|
|
7230.0000 -70.75597 -67.32707 3.42889 2.48995 -66.87852 1065.13569
|
|
7235.0000 -69.71203 -66.42225 3.28978 2.48111 -66.96577 1007.15962
|
|
7240.0000 -71.72453 -66.80507 4.91947 2.52217 -66.56051 1042.93952
|
|
7245.0000 -71.33930 -67.23606 4.10325 2.49975 -66.78177 1029.72190
|
|
7250.0000 -71.88395 -67.17825 4.70570 2.52988 -66.48448 1057.77504
|
|
MELTING PROCESS: loop number 30 T-loop= 1047.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1047.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.77810 -1.35292 1.79292
|
|
force_rgl> df(natom) -3.38820 0.42829 10.77263
|
|
7255.0000 -71.39640 -67.73948 3.65691 2.38874 -67.87726 948.77376
|
|
7260.0000 -69.39656 -65.22512 4.17144 2.59197 -65.87176 1091.16688
|
|
7265.0000 -70.20057 -64.87320 5.32737 2.66923 -65.10933 1179.43672
|
|
7270.0000 -71.29190 -66.03479 5.25710 2.62111 -65.58414 1141.23890
|
|
7275.0000 -71.11617 -66.48260 4.63357 2.52915 -66.49167 1089.07992
|
|
7280.0000 -72.07552 -66.59476 5.48076 2.51120 -66.66878 1074.47569
|
|
7285.0000 -70.34283 -67.45447 2.88836 2.37077 -68.05461 906.50479
|
|
7290.0000 -71.36134 -66.19468 5.16665 2.51832 -66.59849 1078.24451
|
|
7295.0000 -71.58210 -67.10206 4.48005 2.43130 -67.45730 1004.27972
|
|
7300.0000 -71.71445 -67.16207 4.55238 2.42802 -67.48967 1034.20145
|
|
7305.0000 -72.11821 -68.71418 3.40402 2.37103 -68.05200 920.03866
|
|
7310.0000 -72.78422 -68.82984 3.95438 2.39882 -67.77784 937.42816
|
|
7315.0000 -70.81950 -65.60350 5.21600 2.39565 -67.80909 951.99858
|
|
7320.0000 -71.33302 -66.75113 4.58189 2.49930 -66.78626 1022.29770
|
|
7325.0000 -70.66043 -66.78121 3.87921 2.47977 -66.97893 1051.95993
|
|
7330.0000 -71.43107 -66.84085 4.59022 2.52764 -66.50656 1082.53798
|
|
7335.0000 -70.61174 -67.03887 3.57287 2.47333 -67.04249 1019.10758
|
|
7340.0000 -69.93141 -65.69954 4.23187 2.57918 -65.99790 1120.35675
|
|
7345.0000 -69.97098 -65.17401 4.79698 2.61371 -65.65720 1209.85833
|
|
7350.0000 -69.92786 -66.58267 3.34519 2.61567 -65.63783 1144.73938
|
|
7355.0000 -70.80678 -65.93288 4.87390 2.58954 -65.89568 1105.46384
|
|
7360.0000 -71.85903 -66.95992 4.89912 2.49996 -66.77974 1082.49417
|
|
7365.0000 -70.90017 -66.37177 4.52839 2.54469 -66.33828 1128.44600
|
|
7370.0000 -71.01797 -66.54925 4.46871 2.53248 -66.45877 1128.97793
|
|
7375.0000 -71.14246 -67.07930 4.06316 2.47515 -67.02451 1041.69540
|
|
7380.0000 -70.84039 -66.36587 4.47453 2.52452 -66.53736 1122.72083
|
|
7385.0000 -71.10680 -66.69013 4.41667 2.62974 -65.49898 1211.80734
|
|
7390.0000 -71.16405 -67.53497 3.62908 2.48459 -66.93136 1027.69031
|
|
7395.0000 -72.03442 -67.40425 4.63017 2.41196 -67.64817 931.59804
|
|
7400.0000 -71.29654 -66.88738 4.40916 2.48593 -66.91818 1042.27877
|
|
7405.0000 -71.68071 -66.88495 4.79576 2.50955 -66.68512 1055.69680
|
|
7410.0000 -71.03946 -67.77962 3.25984 2.49360 -66.84245 1010.57220
|
|
7415.0000 -71.25293 -67.65986 3.59307 2.42321 -67.53706 961.09969
|
|
7420.0000 -69.98096 -65.75627 4.22469 2.46084 -67.16574 1039.50429
|
|
7425.0000 -71.50793 -67.01397 4.49396 2.54495 -66.33571 1061.15882
|
|
7430.0000 -71.12280 -67.35735 3.76545 2.42995 -67.47061 982.22459
|
|
7435.0000 -71.28502 -67.86099 3.42404 2.46846 -67.09057 970.40900
|
|
7440.0000 -71.67889 -68.40588 3.27301 2.41698 -67.59857 978.85420
|
|
7445.0000 -72.97560 -70.49109 2.48451 2.22652 -69.47805 821.97193
|
|
7450.0000 -71.35804 -67.45113 3.90691 2.27931 -68.95715 870.95727
|
|
7455.0000 -71.97272 -67.62373 4.34899 2.43475 -67.42319 1002.54682
|
|
7460.0000 -71.04686 -67.56196 3.48490 2.51260 -66.65501 1027.54862
|
|
7465.0000 -71.08234 -66.76072 4.32162 2.44966 -67.27605 1015.70095
|
|
7470.0000 -70.56790 -65.88007 4.68783 2.48977 -66.88031 1014.95412
|
|
7475.0000 -72.36300 -68.75787 3.60513 2.38916 -67.87312 954.70719
|
|
7480.0000 -71.65582 -68.11586 3.53995 2.31232 -68.63138 911.86418
|
|
7485.0000 -71.75037 -67.01135 4.73903 2.43585 -67.41241 1025.28293
|
|
7490.0000 -72.11571 -68.07377 4.04195 2.40762 -67.69095 942.21403
|
|
7495.0000 -71.35262 -66.82687 4.52575 2.37916 -67.97179 972.80335
|
|
7500.0000 -69.11442 -64.72763 4.38680 2.64176 -65.38034 1148.05136
|
|
MELTING PROCESS: loop number 31 T-loop= 1072.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1072.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.53550 -1.83375 2.32865
|
|
force_rgl> df(natom) -4.49708 -1.18234 -0.31599
|
|
7505.0000 -69.92227 -64.36572 5.55655 2.69508 -64.85423 1248.77810
|
|
7510.0000 -70.96162 -65.83000 5.13161 2.59202 -65.87119 1126.73397
|
|
7515.0000 -71.01278 -65.21159 5.80118 2.64404 -65.35793 1174.40475
|
|
7520.0000 -69.43430 -65.24775 4.18655 2.63017 -65.49480 1130.77060
|
|
7525.0000 -70.16458 -65.93085 4.23372 2.60490 -65.74413 1169.29102
|
|
7530.0000 -70.23611 -65.51040 4.72571 2.59232 -65.86824 1107.06767
|
|
7535.0000 -71.45632 -66.63926 4.81706 2.57409 -66.04822 1094.99645
|
|
7540.0000 -70.55325 -66.59344 3.95981 2.57263 -66.06256 1152.73096
|
|
7545.0000 -71.69660 -66.56570 5.13090 2.50800 -66.70041 1023.19557
|
|
7550.0000 -69.36007 -64.88348 4.47659 2.62935 -65.50282 1137.24125
|
|
7555.0000 -71.88593 -66.51355 5.37238 2.54201 -66.36476 1067.27462
|
|
7560.0000 -71.41935 -67.43423 3.98512 2.51884 -66.59338 1108.40489
|
|
7565.0000 -70.92401 -66.24450 4.67951 2.51392 -66.64195 1043.80922
|
|
7570.0000 -70.51577 -66.09704 4.41873 2.50344 -66.74533 1037.59055
|
|
7575.0000 -70.13280 -66.15932 3.97348 2.60367 -65.75626 1128.75979
|
|
7580.0000 -70.27485 -65.41198 4.86287 2.55013 -66.28460 1082.97773
|
|
7585.0000 -69.41313 -65.25760 4.15552 2.63028 -65.49372 1110.36955
|
|
7590.0000 -71.56998 -65.86787 5.70212 2.57818 -66.00784 1091.49489
|
|
7595.0000 -69.09957 -65.02160 4.07797 2.57666 -66.02284 1133.70067
|
|
7600.0000 -70.36938 -66.51349 3.85590 2.52160 -66.56616 1040.65218
|
|
7605.0000 -69.40609 -64.34725 5.05884 2.58464 -65.94409 1109.03572
|
|
7610.0000 -69.35999 -65.20824 4.15175 2.67709 -65.03174 1223.34263
|
|
7615.0000 -71.25052 -66.21799 5.03253 2.64533 -65.34519 1148.08880
|
|
7620.0000 -71.93604 -67.51187 4.42417 2.58255 -65.96467 1181.88528
|
|
7625.0000 -70.99535 -67.28139 3.71396 2.37001 -68.06213 947.38821
|
|
7630.0000 -71.40730 -67.67853 3.72877 2.48782 -66.89950 993.23213
|
|
7635.0000 -71.16534 -67.67201 3.49332 2.43536 -67.41723 994.46058
|
|
7640.0000 -70.99789 -67.04543 3.95246 2.43442 -67.42647 956.17848
|
|
7645.0000 -71.33835 -67.78401 3.55434 2.49943 -66.78495 1043.55105
|
|
7650.0000 -69.68723 -65.50538 4.18184 2.42458 -67.52363 1008.60642
|
|
7655.0000 -69.25107 -65.18089 4.07018 2.67540 -65.04842 1233.77629
|
|
7660.0000 -69.54784 -63.95429 5.59355 2.72576 -64.55142 1226.39217
|
|
7665.0000 -69.40181 -65.06865 4.33317 2.70340 -64.77209 1212.51502
|
|
7670.0000 -71.41634 -66.11019 5.30615 2.62201 -65.57525 1224.23963
|
|
7675.0000 -69.91670 -65.31786 4.59884 2.60851 -65.70851 1169.57159
|
|
7680.0000 -70.61165 -66.82058 3.79107 2.61506 -65.64390 1178.53006
|
|
7685.0000 -70.53596 -65.83793 4.69803 2.56648 -66.12332 1106.84611
|
|
7690.0000 -71.62784 -66.72453 4.90331 2.53869 -66.39751 1160.28892
|
|
7695.0000 -71.49440 -67.09935 4.39505 2.45722 -67.20152 1010.09279
|
|
7700.0000 -70.24462 -67.13751 3.10712 2.48166 -66.96030 988.47837
|
|
7705.0000 -70.83270 -66.66375 4.16895 2.47584 -67.01770 1013.35726
|
|
7710.0000 -71.79919 -67.45328 4.34590 2.46939 -67.08138 1019.88648
|
|
7715.0000 -70.88389 -66.54855 4.33534 2.46741 -67.10092 1045.65028
|
|
7720.0000 -71.79330 -67.85889 3.93441 2.46639 -67.11102 990.07771
|
|
7725.0000 -72.12643 -67.16013 4.96629 2.43880 -67.38329 1004.32896
|
|
7730.0000 -69.92053 -65.61367 4.30686 2.54422 -66.34296 1077.47365
|
|
7735.0000 -70.68912 -66.12853 4.56059 2.58063 -65.98366 1169.81543
|
|
7740.0000 -70.62249 -65.48125 5.14123 2.58732 -65.91757 1168.86182
|
|
7745.0000 -70.78351 -66.89143 3.89208 2.52219 -66.56037 1061.39684
|
|
7750.0000 -68.79112 -64.03203 4.75909 2.65500 -65.24971 1196.27303
|
|
MELTING PROCESS: loop number 32 T-loop= 1097.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1097.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.24010 1.04663 0.16334
|
|
force_rgl> df(natom) -0.44170 -0.22522 4.68549
|
|
7755.0000 -71.56392 -67.07161 4.49231 2.61393 -65.65504 1141.46839
|
|
7760.0000 -70.89579 -66.04626 4.84953 2.41660 -67.60234 989.23888
|
|
7765.0000 -70.18818 -65.72530 4.46288 2.54207 -66.36413 1117.14932
|
|
7770.0000 -70.64682 -66.78993 3.85688 2.59293 -65.86227 1131.28016
|
|
7775.0000 -71.62169 -67.09882 4.52287 2.50141 -66.76537 1012.46809
|
|
7780.0000 -71.35702 -67.45264 3.90438 2.50438 -66.73614 1044.20722
|
|
7785.0000 -69.60896 -65.58198 4.02698 2.48900 -66.88786 989.58010
|
|
7790.0000 -70.23261 -65.66310 4.56952 2.66589 -65.14228 1216.11829
|
|
7795.0000 -70.16677 -66.84957 3.31720 2.57475 -66.04165 1084.17956
|
|
7800.0000 -70.73408 -66.43478 4.29930 2.55219 -66.26428 1027.21712
|
|
7805.0000 -70.32008 -65.99243 4.32765 2.53516 -66.43230 1033.47063
|
|
7810.0000 -70.87695 -65.72725 5.14971 2.60205 -65.77223 1136.99847
|
|
7815.0000 -70.17975 -66.08425 4.09550 2.60621 -65.73118 1167.26952
|
|
7820.0000 -72.18361 -67.73058 4.45303 2.46036 -67.17051 973.74562
|
|
7825.0000 -70.73841 -66.59522 4.14319 2.51697 -66.61182 1063.38938
|
|
7830.0000 -71.13116 -66.91516 4.21600 2.44570 -67.31520 974.94538
|
|
7835.0000 -70.94644 -65.82216 5.12428 2.57703 -66.01912 1086.23014
|
|
7840.0000 -71.54857 -67.73619 3.81239 2.47137 -67.06186 1035.87227
|
|
7845.0000 -70.81422 -67.18159 3.63263 2.41125 -67.65518 972.91948
|
|
7850.0000 -71.25402 -67.21404 4.03998 2.49211 -66.85717 974.15760
|
|
7855.0000 -70.80699 -66.45887 4.34812 2.48921 -66.88582 1051.18837
|
|
7860.0000 -70.93395 -66.31554 4.61841 2.53981 -66.38647 1100.75767
|
|
7865.0000 -71.67819 -67.98650 3.69169 2.54626 -66.32278 1088.69486
|
|
7870.0000 -72.24313 -68.78370 3.45943 2.37443 -68.01851 942.36186
|
|
7875.0000 -71.45807 -67.33746 4.12061 2.37794 -67.98382 983.52575
|
|
7880.0000 -71.65089 -67.66244 3.98846 2.44400 -67.33191 1021.12158
|
|
7885.0000 -72.06587 -67.16311 4.90276 2.40913 -67.67607 968.34292
|
|
7890.0000 -70.47448 -66.27056 4.20392 2.54774 -66.30824 1075.86801
|
|
7895.0000 -71.49291 -66.70295 4.78996 2.50619 -66.71822 1046.62879
|
|
7900.0000 -70.86713 -66.39055 4.47658 2.51319 -66.64913 1082.26485
|
|
7905.0000 -70.32277 -66.76783 3.55494 2.49122 -66.86596 1072.51418
|
|
7910.0000 -70.96120 -66.45364 4.50756 2.51143 -66.66656 1049.26102
|
|
7915.0000 -70.69591 -66.63331 4.06260 2.58886 -65.90242 1096.76719
|
|
7920.0000 -69.61754 -65.05735 4.56019 2.56561 -66.13184 1063.03077
|
|
7925.0000 -71.11077 -66.87718 4.23359 2.54745 -66.31104 1069.59182
|
|
7930.0000 -71.92557 -66.96107 4.96450 2.42328 -67.53637 917.69400
|
|
7935.0000 -70.98239 -66.47534 4.50706 2.53112 -66.47218 1070.81243
|
|
7940.0000 -70.16122 -65.84861 4.31261 2.53894 -66.39504 1101.41864
|
|
7945.0000 -70.83290 -66.54693 4.28597 2.56884 -66.09995 1075.31174
|
|
7950.0000 -70.06454 -66.48355 3.58099 2.57755 -66.01402 1118.24138
|
|
7955.0000 -69.66283 -63.67522 5.98762 2.70150 -64.79082 1220.31820
|
|
7960.0000 -70.18868 -64.01089 6.17779 2.74173 -64.39387 1236.77466
|
|
7965.0000 -68.56713 -62.52416 6.04297 2.77829 -64.03310 1305.76260
|
|
7970.0000 -70.55767 -65.54473 5.01294 2.81947 -63.62667 1340.91175
|
|
7975.0000 -70.81089 -66.31520 4.49569 2.52727 -66.51020 1018.61301
|
|
7980.0000 -69.25108 -64.46536 4.78573 2.62568 -65.53908 1150.63053
|
|
7985.0000 -72.39256 -67.92048 4.47207 2.50567 -66.72336 1113.37386
|
|
7990.0000 -70.63826 -66.23744 4.40082 2.42680 -67.50166 988.69621
|
|
7995.0000 -70.88343 -66.70793 4.17550 2.55669 -66.21994 1025.14161
|
|
8000.0000 -70.27422 -65.14177 5.13245 2.56301 -66.15752 1096.35111
|
|
MELTING PROCESS: loop number 33 T-loop= 1122.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1122.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.16412 2.48485 -2.62761
|
|
force_rgl> df(natom) 2.16683 -1.87884 1.68050
|
|
8005.0000 -70.32366 -65.79727 4.52638 2.67137 -65.08822 1101.76832
|
|
8010.0000 -69.39907 -64.38933 5.00975 2.69737 -64.83167 1207.31689
|
|
8015.0000 -69.81998 -64.39434 5.42563 2.68108 -64.99238 1197.27799
|
|
8020.0000 -69.84745 -64.80777 5.03968 2.68204 -64.98291 1212.75718
|
|
8025.0000 -72.22991 -67.76554 4.46438 2.58480 -65.94247 1119.56531
|
|
8030.0000 -72.43156 -68.43550 3.99606 2.43812 -67.38995 1041.74149
|
|
8035.0000 -71.08537 -66.61624 4.46913 2.46610 -67.11389 1044.25032
|
|
8040.0000 -69.82877 -65.98560 3.84317 2.50066 -66.77282 1060.29641
|
|
8045.0000 -71.04559 -67.05357 3.99202 2.50638 -66.71638 1029.25080
|
|
8050.0000 -69.93171 -65.69345 4.23825 2.56619 -66.12611 1125.22772
|
|
8055.0000 -70.18523 -65.37652 4.80870 2.60769 -65.71658 1121.31977
|
|
8060.0000 -70.86033 -65.67835 5.18197 2.60853 -65.70833 1160.91160
|
|
8065.0000 -69.69332 -64.88613 4.80720 2.60167 -65.77599 1181.00042
|
|
8070.0000 -68.73571 -63.11602 5.61968 2.78033 -64.01298 1258.32312
|
|
8075.0000 -67.90396 -64.17677 3.72719 2.77736 -64.04225 1201.12162
|
|
8080.0000 -69.87665 -64.98532 4.89133 2.75137 -64.29872 1216.98991
|
|
8085.0000 -69.41187 -65.99807 3.41380 2.64112 -65.38671 1126.91561
|
|
8090.0000 -71.55510 -67.49688 4.05822 2.46518 -67.12290 987.89778
|
|
8095.0000 -71.32563 -66.08154 5.24410 2.53635 -66.42061 1119.40983
|
|
8100.0000 -70.82635 -66.32183 4.50452 2.59679 -65.82419 1183.81475
|
|
8105.0000 -71.02354 -65.64276 5.38078 2.55377 -66.24872 1075.49490
|
|
8110.0000 -70.47616 -66.11423 4.36193 2.59861 -65.80623 1140.49383
|
|
8115.0000 -70.81715 -66.90685 3.91029 2.57081 -66.08059 1126.16506
|
|
8120.0000 -70.96639 -66.55628 4.41011 2.46889 -67.08630 968.52229
|
|
8125.0000 -70.54228 -66.19840 4.34388 2.54542 -66.33112 1035.65519
|
|
8130.0000 -71.61273 -67.59476 4.01797 2.57337 -66.05525 1114.52741
|
|
8135.0000 -71.54219 -67.55574 3.98645 2.37394 -68.02334 889.29779
|
|
8140.0000 -71.11805 -66.44474 4.67331 2.48753 -66.90240 984.64047
|
|
8145.0000 -70.86226 -66.65532 4.20694 2.50035 -66.77588 1035.53048
|
|
8150.0000 -70.36145 -65.82655 4.53491 2.55757 -66.21121 1071.80529
|
|
8155.0000 -68.93315 -63.79602 5.13713 2.64354 -65.36281 1194.93427
|
|
8160.0000 -70.14343 -65.84884 4.29458 2.76446 -64.16957 1243.51169
|
|
8165.0000 -69.42867 -63.94346 5.48521 2.67941 -65.00883 1205.63396
|
|
8170.0000 -71.05125 -64.88251 6.16874 2.70685 -64.73811 1228.86172
|
|
8175.0000 -69.40027 -63.94814 5.45213 2.74413 -64.37013 1301.07498
|
|
8180.0000 -71.67415 -67.08232 4.59183 2.62445 -65.55120 1220.94103
|
|
8185.0000 -70.27512 -64.89113 5.38399 2.52191 -66.56313 1076.30380
|
|
8190.0000 -70.28804 -64.35364 5.93440 2.73858 -64.42497 1252.35942
|
|
8195.0000 -71.00049 -66.00130 4.99919 2.59873 -65.80500 1153.77849
|
|
8200.0000 -69.31622 -64.70677 4.60945 2.70472 -64.75910 1154.45546
|
|
8205.0000 -69.94931 -64.36274 5.58656 2.74556 -64.35602 1269.97401
|
|
8210.0000 -70.88014 -66.77770 4.10244 2.68324 -64.97108 1198.84464
|
|
8215.0000 -70.92930 -66.12394 4.80536 2.48938 -66.88416 990.47254
|
|
8220.0000 -70.25706 -66.30852 3.94854 2.59912 -65.80122 1162.75244
|
|
8225.0000 -70.20174 -65.51816 4.68358 2.61125 -65.68151 1112.39697
|
|
8230.0000 -70.78450 -65.42785 5.35665 2.62219 -65.57347 1178.86000
|
|
8235.0000 -70.76939 -65.36053 5.40886 2.69547 -64.85036 1254.14962
|
|
8240.0000 -70.46107 -64.81704 5.64403 2.63120 -65.48456 1174.52672
|
|
8245.0000 -72.07934 -67.50321 4.57612 2.55789 -66.20803 1100.71065
|
|
8250.0000 -71.65384 -67.53790 4.11594 2.48204 -66.95655 1019.41148
|
|
MELTING PROCESS: loop number 34 T-loop= 1147.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1147.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.42265 2.44212 0.17803
|
|
force_rgl> df(natom) -3.72697 0.15603 1.70913
|
|
8255.0000 -70.73536 -66.40429 4.33107 2.43711 -67.39991 1025.73101
|
|
8260.0000 -70.55774 -65.98088 4.57685 2.54312 -66.35378 1000.13320
|
|
8265.0000 -69.50477 -66.31162 3.19315 2.55975 -66.18969 1104.08549
|
|
8270.0000 -68.71114 -64.13706 4.57408 2.65939 -65.20643 1173.83843
|
|
8275.0000 -69.18017 -63.95669 5.22347 2.80679 -63.75180 1233.43816
|
|
8280.0000 -70.03437 -65.62487 4.40951 2.75762 -64.23707 1239.58432
|
|
8285.0000 -70.73741 -65.32587 5.41154 2.63421 -65.45487 1187.47596
|
|
8290.0000 -70.23283 -65.63797 4.59486 2.61848 -65.61014 1127.70059
|
|
8295.0000 -70.31606 -65.92389 4.39217 2.64445 -65.35385 1180.96022
|
|
8300.0000 -69.70790 -64.26295 5.44494 2.67547 -65.04773 1159.21327
|
|
8305.0000 -69.94658 -65.55463 4.39196 2.73542 -64.45615 1294.03776
|
|
8310.0000 -70.19235 -66.11529 4.07706 2.54847 -66.30101 1101.37783
|
|
8315.0000 -71.21346 -66.75311 4.46034 2.47459 -67.03004 1015.79734
|
|
8320.0000 -70.19737 -65.93974 4.25763 2.58923 -65.89880 1116.26524
|
|
8325.0000 -70.86577 -66.11816 4.74761 2.57670 -66.02241 1122.53136
|
|
8330.0000 -69.98399 -64.85788 5.12611 2.55752 -66.21166 1135.44368
|
|
8335.0000 -69.66620 -64.77763 4.88856 2.75873 -64.22613 1312.51753
|
|
8340.0000 -70.93400 -66.57009 4.36391 2.71542 -64.65352 1211.62781
|
|
8345.0000 -70.27802 -66.14366 4.13436 2.60068 -65.78578 1234.42415
|
|
8350.0000 -71.00973 -66.93331 4.07642 2.55735 -66.21335 1107.97608
|
|
8355.0000 -70.47594 -66.97378 3.50216 2.52817 -66.50134 1034.01488
|
|
8360.0000 -70.91520 -65.45984 5.45536 2.56708 -66.11737 1110.90518
|
|
8365.0000 -70.70389 -66.21637 4.48752 2.63923 -65.40533 1173.65367
|
|
8370.0000 -68.99226 -64.60778 4.38449 2.58327 -65.95763 1146.53351
|
|
8375.0000 -69.80058 -66.15702 3.64356 2.62006 -65.59458 1170.83036
|
|
8380.0000 -71.34220 -65.92660 5.41560 2.59601 -65.83184 1135.87796
|
|
8385.0000 -70.93956 -66.24936 4.69020 2.59690 -65.82304 1130.41031
|
|
8390.0000 -70.01748 -65.22691 4.79057 2.58381 -65.95222 1094.04316
|
|
8395.0000 -71.60171 -67.37081 4.23090 2.53986 -66.38593 1063.19806
|
|
8400.0000 -70.75206 -65.17032 5.58174 2.55994 -66.18784 1138.75145
|
|
8405.0000 -69.63760 -66.28722 3.35038 2.55474 -66.23910 1118.32389
|
|
8410.0000 -70.68645 -66.54850 4.13795 2.51333 -66.64776 1047.69844
|
|
8415.0000 -71.50217 -66.84050 4.66167 2.50220 -66.75761 1034.71113
|
|
8420.0000 -71.47574 -65.93419 5.54154 2.57999 -65.98994 1102.84751
|
|
8425.0000 -69.69259 -65.56357 4.12903 2.61382 -65.65613 1194.92574
|
|
8430.0000 -70.04873 -64.33839 5.71034 2.65826 -65.21761 1128.63465
|
|
8435.0000 -71.18406 -67.60486 3.57920 2.57766 -66.01296 1131.43347
|
|
8440.0000 -70.93632 -66.13359 4.80273 2.43646 -67.40634 988.63022
|
|
8445.0000 -70.88757 -64.70978 6.17779 2.64744 -65.32431 1202.10483
|
|
8450.0000 -70.93945 -65.59026 5.34918 2.72010 -64.60736 1272.15935
|
|
8455.0000 -70.80812 -65.36660 5.44153 2.71125 -64.69462 1260.37597
|
|
8460.0000 -70.11965 -64.91552 5.20413 2.65816 -65.21851 1200.21910
|
|
8465.0000 -70.31940 -65.85255 4.46685 2.66374 -65.16352 1166.00663
|
|
8470.0000 -70.22395 -65.55728 4.66667 2.62154 -65.57992 1163.39802
|
|
8475.0000 -70.32453 -65.43956 4.88497 2.62290 -65.56656 1213.66142
|
|
8480.0000 -69.14011 -64.72232 4.41780 2.66811 -65.12040 1197.80409
|
|
8485.0000 -70.32283 -66.26096 4.06187 2.60877 -65.70596 1171.04028
|
|
8490.0000 -69.90151 -64.89836 5.00315 2.59146 -65.87672 1140.99966
|
|
8495.0000 -69.88630 -65.06829 4.81801 2.68851 -64.91900 1193.98751
|
|
8500.0000 -70.73873 -66.18163 4.55709 2.61228 -65.67126 1184.01742
|
|
MELTING PROCESS: loop number 35 T-loop= 1172.0000000000000
|
|
main_MD> interactions number 35 at Temperature= 1172.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.78657 -0.33068 -0.72038
|
|
force_rgl> df(natom) -2.64507 0.70883 -2.63814
|
|
8505.0000 -69.73241 -65.37528 4.35712 2.58436 -65.94682 1068.33457
|
|
8510.0000 -70.28799 -65.83486 4.45313 2.62509 -65.54488 1163.21353
|
|
8515.0000 -69.54075 -62.97359 6.56716 2.65041 -65.29507 1221.21126
|
|
8520.0000 -70.73653 -65.45619 5.28034 2.67627 -65.03985 1182.10660
|
|
8525.0000 -70.35103 -65.17775 5.17328 2.62546 -65.54127 1137.61832
|
|
8530.0000 -69.06226 -63.49037 5.57190 2.75896 -64.22387 1252.47124
|
|
8535.0000 -70.88666 -65.10101 5.78565 2.72736 -64.53568 1289.44813
|
|
8540.0000 -70.82320 -67.22688 3.59632 2.61374 -65.65686 1183.10182
|
|
8545.0000 -71.79591 -68.13303 3.66288 2.42017 -67.56713 983.25762
|
|
8550.0000 -69.97789 -65.24370 4.73418 2.54474 -66.33777 1081.81606
|
|
8555.0000 -71.48306 -66.74611 4.73695 2.58363 -65.95407 1161.14159
|
|
8560.0000 -70.89546 -66.15536 4.74010 2.50295 -66.75021 1058.93902
|
|
8565.0000 -70.60755 -65.98025 4.62730 2.49647 -66.81419 1063.28042
|
|
8570.0000 -70.96955 -66.63424 4.33531 2.55488 -66.23772 1083.53694
|
|
8575.0000 -70.50095 -65.88594 4.61501 2.51259 -66.65513 1086.71757
|
|
8580.0000 -70.55508 -66.32416 4.23092 2.59107 -65.88063 1186.01100
|
|
8585.0000 -71.57976 -66.58256 4.99720 2.49858 -66.79328 1072.12002
|
|
8590.0000 -71.12411 -66.86872 4.25539 2.52396 -66.54284 1118.02337
|
|
8595.0000 -71.41738 -66.20818 5.20920 2.56672 -66.12094 1144.11419
|
|
8600.0000 -69.89152 -65.72304 4.16848 2.60096 -65.78304 1147.85915
|
|
8605.0000 -72.48820 -67.32872 5.15948 2.55535 -66.23316 1127.76907
|
|
8610.0000 -70.10523 -64.59199 5.51324 2.60937 -65.70003 1141.19725
|
|
8615.0000 -70.78422 -64.11237 6.67185 2.75478 -64.26512 1297.12361
|
|
8620.0000 -68.56091 -63.52737 5.03354 2.77985 -64.01772 1324.77217
|
|
8625.0000 -69.20395 -64.76637 4.43759 2.73716 -64.43895 1257.64268
|
|
8630.0000 -70.07258 -66.28050 3.79208 2.60104 -65.78220 1147.12776
|
|
8635.0000 -69.71065 -64.79233 4.91831 2.69044 -64.90000 1215.74462
|
|
8640.0000 -69.68686 -65.43466 4.25220 2.64026 -65.39522 1173.10297
|
|
8645.0000 -71.10885 -66.74895 4.35990 2.62426 -65.55307 1115.57840
|
|
8650.0000 -70.25010 -65.92412 4.32598 2.51283 -66.65274 1044.00320
|
|
8655.0000 -71.24088 -66.36705 4.87383 2.54746 -66.31095 1059.15184
|
|
8660.0000 -69.58511 -65.76360 3.82151 2.59765 -65.81564 1142.65459
|
|
8665.0000 -70.98250 -66.78520 4.19730 2.51503 -66.63097 1020.95673
|
|
8670.0000 -70.16335 -66.62207 3.54128 2.49937 -66.78552 1035.11623
|
|
8675.0000 -69.93963 -65.07475 4.86488 2.63944 -65.40332 1147.26439
|
|
8680.0000 -70.11069 -65.51301 4.59767 2.60674 -65.72602 1195.32025
|
|
8685.0000 -71.54447 -66.07006 5.47441 2.57688 -66.02067 1105.38850
|
|
8690.0000 -70.23265 -65.07209 5.16056 2.62658 -65.53022 1186.70953
|
|
8695.0000 -69.33387 -64.82930 4.50458 2.62681 -65.52797 1174.10597
|
|
8700.0000 -70.15644 -65.89864 4.25779 2.65567 -65.24317 1191.65030
|
|
8705.0000 -70.54671 -65.74302 4.80369 2.62223 -65.57316 1147.21764
|
|
8710.0000 -71.19842 -66.24548 4.95294 2.66929 -65.10875 1178.19263
|
|
8715.0000 -70.79408 -65.90894 4.88515 2.59387 -65.85297 1134.13078
|
|
8720.0000 -69.90452 -65.76392 4.14060 2.56189 -66.16859 1094.74836
|
|
8725.0000 -70.44359 -67.41694 3.02665 2.54282 -66.35672 1108.86220
|
|
8730.0000 -71.45962 -67.87162 3.58800 2.42116 -67.55734 977.21804
|
|
8735.0000 -71.88444 -67.21193 4.67251 2.44321 -67.33977 1084.42455
|
|
8740.0000 -70.07119 -64.52074 5.55045 2.63645 -65.43276 1185.09892
|
|
8745.0000 -70.02811 -64.86335 5.16476 2.70165 -64.78939 1240.42191
|
|
8750.0000 -70.75793 -65.90920 4.84873 2.67408 -65.06141 1237.07926
|
|
MELTING PROCESS: loop number 36 T-loop= 1197.0000000000000
|
|
main_MD> interactions number 36 at Temperature= 1197.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.00527 -0.85190 0.22511
|
|
force_rgl> df(natom) 1.99990 4.69681 4.68403
|
|
8755.0000 -69.00049 -63.51396 5.48652 2.72356 -64.57317 1282.72643
|
|
8760.0000 -70.41540 -64.57433 5.84107 2.79459 -63.87222 1269.18264
|
|
8765.0000 -70.43477 -65.31668 5.11809 2.68891 -64.91515 1222.36590
|
|
8770.0000 -68.59498 -63.61318 4.98179 2.68238 -64.97959 1229.03524
|
|
8775.0000 -70.33194 -64.06955 6.26240 2.82845 -63.53808 1339.79619
|
|
8780.0000 -70.28830 -65.58376 4.70454 2.74375 -64.37396 1340.51272
|
|
8785.0000 -70.04187 -65.15458 4.88729 2.58202 -65.96994 1203.60586
|
|
8790.0000 -68.64725 -63.90372 4.74353 2.73372 -64.47292 1270.87277
|
|
8795.0000 -70.15338 -65.72391 4.42947 2.71310 -64.67638 1293.89196
|
|
8800.0000 -70.22959 -64.14831 6.08128 2.66447 -65.15626 1237.69987
|
|
8805.0000 -67.26147 -63.17795 4.08352 2.80353 -63.78403 1334.80045
|
|
8810.0000 -69.71210 -63.96581 5.74629 2.92438 -62.59138 1384.54066
|
|
8815.0000 -70.28780 -65.73257 4.55523 2.75573 -64.25570 1303.13355
|
|
8820.0000 -68.90608 -64.06990 4.83618 2.71765 -64.63146 1235.51712
|
|
8825.0000 -70.20120 -64.83407 5.36713 2.76032 -64.21044 1240.15237
|
|
8830.0000 -69.49454 -64.75661 4.73794 2.73748 -64.43584 1311.34894
|
|
8835.0000 -71.02959 -66.04959 4.98000 2.70321 -64.77397 1266.70769
|
|
8840.0000 -69.46811 -64.27185 5.19626 2.72548 -64.55423 1257.33405
|
|
8845.0000 -70.56179 -65.01864 5.54316 2.78378 -63.97889 1274.36028
|
|
8850.0000 -68.99629 -65.00179 3.99450 2.66439 -65.15705 1110.19200
|
|
8855.0000 -69.49332 -63.77937 5.71395 2.66337 -65.16709 1185.04305
|
|
8860.0000 -69.78654 -64.32637 5.46017 2.81867 -63.63459 1367.18062
|
|
8865.0000 -69.94004 -63.62900 6.31104 2.77343 -64.08105 1370.29520
|
|
8870.0000 -68.44056 -63.55525 4.88530 2.77005 -64.11435 1298.97367
|
|
8875.0000 -71.23655 -66.18564 5.05092 2.70597 -64.74679 1307.70227
|
|
8880.0000 -69.58025 -64.22680 5.35345 2.65356 -65.26391 1208.34964
|
|
8885.0000 -70.70071 -65.37707 5.32364 2.71645 -64.64331 1247.11248
|
|
8890.0000 -70.17561 -66.25986 3.91575 2.57268 -66.06208 1040.60586
|
|
8895.0000 -71.07622 -66.52354 4.55269 2.62644 -65.53158 1191.81139
|
|
8900.0000 -69.81858 -64.95667 4.86191 2.55430 -66.24352 1047.23808
|
|
8905.0000 -67.55411 -62.50914 5.04497 2.86597 -63.16783 1360.29291
|
|
8910.0000 -69.85815 -63.86643 5.99172 2.84008 -63.42332 1316.54000
|
|
8915.0000 -69.33147 -65.00354 4.32794 2.73472 -64.46307 1277.18412
|
|
8920.0000 -70.84979 -65.86303 4.98677 2.69414 -64.86351 1211.00330
|
|
8925.0000 -70.44230 -66.46925 3.97305 2.61089 -65.68503 1172.00808
|
|
8930.0000 -70.82662 -67.10931 3.71731 2.53747 -66.40956 1088.62315
|
|
8935.0000 -70.16807 -65.34750 4.82057 2.56610 -66.12699 1142.46681
|
|
8940.0000 -69.03051 -64.85327 4.17725 2.59133 -65.87803 1127.53443
|
|
8945.0000 -68.28225 -63.10880 5.17345 2.72046 -64.60378 1244.01483
|
|
8950.0000 -68.71053 -63.85811 4.85241 2.84354 -63.38914 1313.40632
|
|
8955.0000 -69.49770 -63.75920 5.73850 2.73397 -64.47047 1229.83200
|
|
8960.0000 -68.65279 -64.15231 4.50047 2.80119 -63.80704 1330.13799
|
|
8965.0000 -69.75550 -65.05983 4.69566 2.65892 -65.21101 1149.22134
|
|
8970.0000 -69.09414 -64.91198 4.18216 2.70916 -64.71523 1235.99425
|
|
8975.0000 -70.07389 -64.52255 5.55134 2.65863 -65.21391 1150.25395
|
|
8980.0000 -69.95703 -65.19837 4.75866 2.67719 -65.03079 1318.91016
|
|
8985.0000 -68.88167 -64.39374 4.48792 2.67918 -65.01113 1226.82998
|
|
8990.0000 -70.42303 -66.53154 3.89150 2.58957 -65.89540 1109.30300
|
|
8995.0000 -71.18101 -67.13519 4.04582 2.52682 -66.51462 1129.01023
|
|
9000.0000 -70.05720 -65.96540 4.09179 2.51805 -66.60119 1077.34247
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 5 [min], 56.5146956 [s].
|
|
main_MD> Deallocating global variables
|